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Sample records for atomic ag-o chains

  1. Structural changes of AgO chains on Ag(1 1 0) by photo- and CO-induced oxygen elimination

    NASA Astrophysics Data System (ADS)

    Nakagoe, Osamu; Ohta, Michiharu; Watanabe, Kazuya; Takagi, Noriaki; Matsumoto, Yoshiyasu

    2003-03-01

    We have investigated the structural changes in the added-rows of Ag-O chains at a Ag(1 1 0)(2×1)-O surface due to photo- and CO-induced elimination of O by using scanning tunneling microscopy. The photo-induced elimination occurs only on the surface containing carbidic carbon, resulting in the structural change of the added-rows from (2×1) to (4×1) according to the reduction of O coverage ( θO). The structural change due to the CO-induced elimination depends on the carbon coverage: the (2×1) structure is retained in spite of the decrease of θO for the C-contained surface, while the structure changes sequentially from (2×1) to (4×1) and (6×1) for the carbon-free surface. Furthermore, the CO-induced elimination rate in the low θO on the carbon-free surface is much faster than that on the C-contained surface. These results indicate that the small amount of C atoms play an important role not only in the structural changes associated with the oxygen elimination reactions but also in the kinetics of the oxidation reaction of CO.

  2. Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    Adatom chains, precise structures artificially created on an atomically regulated surface, are the smallest possible candidates for future nanoelectronics. Since all the devices are created by combining adatom chains precisely prepared with atomic precision, device characteristics are predictable, and free from deviations due to accidental structural defects. In this atomic dimension, however, an analogy to the current semiconductor devices may not work. For example, Si structures are not always semiconducting. Adatom states do not always localize at the substrate surface when adatoms form chemical bonds to the substrate atoms. Transport properties are often determined for the entire system of the chain and electrodes, and not for chains only. These fundamental issues are discussed, which will be useful for future device considerations.

  3. 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.

  4. Doping Scheme of Semiconducting Atomic Chains

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada; Saini, Subhash (Technical Monitor)

    1998-01-01

    Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.

  5. Doping Scheme in Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada

    1997-01-01

    Due to the dramatic reduction in MOS size, there appear many unwanted effects. In these small devices, the number of dopant atoms in the channel is not macroscopic and electrons may suffer significantly different scattering from device to device since the spatial distribution of dopant atoms is no longer regarded as continuous. This prohibits integration, while it is impossible to control such dopant positions within atomic scale. A fundamental solution is to create electronics with simple but atomically precise structures, which could be fabricated with recent atom manipulation technology. All the constituent atoms are placed as planned, and then the device characteristics are deviation-free, which is mandatory for integration. Atomic chain electronics belongs to this category. Foreign atom chains or arrays form devices, and they are placed on the atomically flat substrate surface. We can design the band structure and the resultant Fermi energy of these structures by manipulating the lattice constant. Using the tight-binding theory with universal parameters, it has been predicted that isolated Si chains and arrays are metallic, Mg chains are insulating, and Mg arrays have metallic and insulating phases [1]. The transport properties along a metallic chain have been studied, emphasizing the role of the contact to electrodes [2]. 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 die 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

  6. On Substrate for Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Bauschlicher, Charles W., Jr.; Partridge, Harry; Saini, Subhash (Technical Monitor)

    1998-01-01

    A substrate for future atomic chain electronics, where adatoms are placed at designated positions and form atomically precise device components, is studied theoretically. The substrate has to serve as a two-dimensional template for adatom mounting with a reasonable confinement barrier and also provide electronic isolation, preventing unwanted coupling between independent adatom structures. However, the two requirements conflict. For excellent electronic isolation, we may seek adatom confinement via van der Waals interaction without chemical bonding to the substrate atoms, but the confinement turns out to be very weak and hence unsatisfactory. An alternative chemical bonding scheme with excellent structural strength is examined, but even fundamental adatom chain properties such as whether chains are semiconducting or metallic are strongly influenced by the nature of the chemical bonding, and electronic isolation is not always achieved. Conditions for obtaining semiconducting chains with well-localized surface-modes, leading to good isolation, are clarified and discussed.

  7. Substrate Effects for Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    A substrate for future atomic chain electronics, where adatoms are placed at designated positions and form atomically precise device components, is studied theoretically. The substrate has to serve as a two-dimensional template for adatom mounting with a reasonable confinement barrier and also provide electronic isolation, preventing unwanted coupling between independent adatom structures. For excellent structural stability, we demand chemical bonding between the adatoms and substrate atoms, but then good electronic isolation may not be guaranteed. Conditions are clarified for good isolation. Because of the chemical bonding, fundamental adatom properties are strongly influenced: a chain with group IV adatoms having two chemical bonds, or a chain with group III adatoms having one chemical bond is semiconducting. Charge transfer from or to the substrate atoms brings about unintentional doping, and the electronic properties have to be considered for the entire combination of the adatom and substrate systems even if the adatom modes are well localized at the surface.

  8. 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.

  9. CHAINS-PC: Code System to Compute Atom Density of Members of a Single Decay Chain

    1992-07-01

    CHAINS computes the atom density of members of a single radioactive decay chain. The liinearity of the Bateman equations allows tracing of interconnecting chains by manually accumulating results from separate calculations of single chains. Re-entrant loops can be treated as extensins of a single chain. Looses froem the chain are also tallied.

  10. Size-dependent alternation of magnetoresistive properties in atomic chains.

    PubMed

    Durgun, E; Senger, R T; Mehrez, H; Sevinçli, H; Ciraci, S

    2006-09-28

    Spin-polarized electronic and transport properties of carbon atomic chains are investigated when they are capped with magnetic transition-metal (TM) atoms like Cr or Co. The magnetic ground state of the TM-C(n)-TM chains alternates between the ferromagnetic (F) and antiferromagnetic (AF) spin configurations as a function of n. In view of the nanoscale spintronic device applications the desirable AF state is obtained for only even-n chains with Cr; conversely only odd-n chains with Co have AF ground states. When connected to appropriate metallic electrodes these atomic chains display a strong spin-valve effect. Analysis of structural, electronic, and magnetic properties of these atomic chains, as well as the indirect exchange coupling of the TM atoms through non-magnetic carbon atoms are presented.

  11. Carbon nanotube-clamped metal atomic chain

    PubMed Central

    Tang, Dai-Ming; Yin, Li-Chang; Li, Feng; Liu, Chang; Yu, Wan-Jing; Hou, Peng-Xiang; Wu, Bo; Lee, Young-Hee; Ma, Xiu-Liang; Cheng, Hui-Ming

    2010-01-01

    Metal atomic chain (MAC) is an ultimate one-dimensional structure with unique physical properties, such as quantized conductance, colossal magnetic anisotropy, and quantized magnetoresistance. Therefore, MACs show great potential as possible components of nanoscale electronic and spintronic devices. However, MACs are usually suspended between two macroscale metallic electrodes; hence obvious technical barriers exist in the interconnection and integration of MACs. Here we report a carbon nanotube (CNT)-clamped MAC, where CNTs play the roles of both nanoconnector and electrodes. This nanostructure is prepared by in situ machining a metal-filled CNT, including peeling off carbon shells by spatially and elementally selective electron beam irradiation and further elongating the exposed metal nanorod. The microstructure and formation process of this CNT-clamped MAC are explored by both transmission electron microscopy observations and theoretical simulations. First-principles calculations indicate that strong covalent bonds are formed between the CNT and MAC. The electrical transport property of the CNT-clamped MAC was experimentally measured, and quantized conductance was observed. PMID:20427743

  12. Ultrasonic atomization of liquids in drop-chain acoustic fountains

    PubMed Central

    Simon, Julianna C.; Sapozhnikov, Oleg A.; Khokhlova, Vera A.; Crum, Lawrence A.; Bailey, Michael R.

    2015-01-01

    When focused ultrasound waves of moderate intensity in liquid encounter an air interface, a chain of drops emerges from the liquid surface to form what is known as a drop-chain fountain. Atomization, or the emission of micro-droplets, occurs when the acoustic intensity exceeds a liquid-dependent threshold. While the cavitation-wave hypothesis, which states that atomization arises from a combination of capillary-wave instabilities and cavitation bubble oscillations, is currently the most accepted theory of atomization, more data on the roles of cavitation, capillary waves, and even heat deposition or boiling would be valuable. In this paper, we experimentally test whether bubbles are a significant mechanism of atomization in drop-chain fountains. High-speed photography was used to observe the formation and atomization of drop-chain fountains composed of water and other liquids. For a range of ultrasonic frequencies and liquid sound speeds, it was found that the drop diameters approximately equalled the ultrasonic wavelengths. When water was exchanged for other liquids, it was observed that the atomization threshold increased with shear viscosity. Upon heating water, it was found that the time to commence atomization decreased with increasing temperature. Finally, water was atomized in an overpressure chamber where it was found that atomization was significantly diminished when the static pressure was increased. These results indicate that bubbles, generated by either acoustic cavitation or boiling, contribute significantly to atomization in the drop-chain fountain. PMID:25977591

  13. Electronic effects in the length distribution of atom chains.

    PubMed

    Crain, J N; Stiles, M D; Stroscio, J A; Pierce, D T

    2006-04-21

    Gold deposited on Si(553) leads to self-assembly of atomic chains, which are broken into finite segments by defects. Scanning tunneling microscopy is used to investigate the distribution of chain lengths and the correlation between defects separating the chains. The length distribution reveals oscillations that indicate changes in the cohesive energy as a function of chain length. We present a possible interpretation in terms of the electronic scattering vectors at the Fermi surface of the surface states. The pairwise correlation function between defects shows long-range correlations that extend beyond nearest-neighbor defects, indicating coupling between chains.

  14. Substrate Effects on Electronic Properties of Atomic Chains

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    Atomic chains, precise structures of adatoms created on an atomically regulated surface, are candidates for constituent elements in future electronics. It was predicted that Si chains were metallic and Mg chains were semiconducting, and a doping method was also discussed. The substrate was assumed to work as a non-interacting template holding the adatoms. However, this scheme requires a low-temperature environment so that the adatoms will not displace from their ideal positions due to unwanted thermal agitation. For better structural stability, we may seek a scheme to allow the adatoms to form chemical bonding with the substrate atoms and secure their positions. The chemical bonding has two major effects on the chain electronic properties. First, only the remaining s and p orbitals in an adatom not used for the chemical bonding can decide chain band structures, rather than the full set of orbitals previously assumed. Second, because of a possible HOMO energy difference between adatom and substrate atom, semiconducting chains are unintentionally doped. These effects are studied with a self-consistent tight-binding method with universal parameters. With one adatom per unit cell, adatom chains are semiconducting: (1) if adatoms are of group III and form one chemical bond per adatom, or (2) if adatoms are of group IV and form two chemical bonds. 'Me previous result [I I of realizing semiconducting chains by group II adatoms without chemical bonds is consistent with this picture. When the HOMO energy in an adatom is shallower than that in a substrate atom, the entire chain is positively polarized, unintentionally achieving p-type doping. When deeper, the chain is negatively charged, achieving n-type doping.

  15. Supersolitons: Solitonic Excitations in Atomic Soliton Chains

    SciTech Connect

    Novoa, David; Michinel, Humberto; Perez-Garcia, Victor M.

    2008-10-03

    We show that, by tuning interactions in nonintegrable vector nonlinear Schroedinger equations modeling Bose-Einstein condensates and other relevant physical systems, it is possible to achieve a regime of elastic particlelike collisions between solitons. This would allow one to construct a Newton's cradle with solitons and supersolitons: localized collective excitations in solitary-wave chains.

  16. Chains of carbon atoms: A vision or a new nanomaterial?

    PubMed

    Banhart, Florian

    2015-01-01

    Linear strings of sp(1)-hybridized carbon atoms are considered as a possible phase of carbon since decades. Whereas the debate about the stability of the corresponding bulk phase carbyne continues until today, the existence of isolated chains of carbon atoms has meanwhile been corroborated experimentally. Since graphene, as the two-dimensional sp(2)-bonded allotrope of carbon, has become a vast field, the question about the importance of one-dimensional carbon became of renewed interest. The present article gives an overview of the work that has been carried out on chains of carbon atoms in the past one or two decades. The review concentrates on isolated chains of carbon atoms and summarizes the experimental observations to date. While the experimental information is still very limited, many calculations of the physical and chemical properties have been published in the past years. Some of the most important theoretical studies and their importance in the present experimental situation are reviewed.

  17. Encapsulating "armchair" carbon nanotubes with "zigzag" chains of Fe atoms

    NASA Astrophysics Data System (ADS)

    Boutko, V. G.; Gusev, A. A.; Shevtsova, T. N.; Pashkevich, Yu. G.

    2016-05-01

    Ab initio calculations of structural, electron, and magnetic properties of "armchair" carbon nanotubes (NT) encapsulated by a "zigzag" chain of Fe atoms Fe2@(n,n)m (m = 1, 2; n = 4, 5, 6, 7, 8, 9), are performed within the framework of the density functional theory. It is shown that optimizing the structure along the NT axis can significantly impact the binding energy of the NT and the Fe atom chain. It follows from the calculations that Fe2@(5,5) is the most stable of all the investigated encapsulated nanotubes. A two-fold decrease in the concentration of Fe in an encapsulated NT converts the system from exothermic to endothermic (Fe2@(5,5)m) and vice versa (Fe2@(6,6)m)). For large radii of an encapsulated NT (>4.13 Å) the binding energy of the NT and the Fe atom chain goes to zero, and the magnetic moments of the Fe atoms and the deviation of the Fe atoms from the NT axis go toward analogous values of the free "zigzag" Fe atom chain.

  18. End and central plasmon resonances in linear atomic chains.

    PubMed

    Yan, Jun; Yuan, Zhe; Gao, Shiwu

    2007-05-25

    The existence and nature of end and central plasmon resonances in a linear atomic chain, the 1D analog to surface and bulk plasmons in 2D metals, has been predicted by ab initio time-dependent density functional theory. Length dependence of the absorption spectra shows the emergence and development of collectivity of these resonances. It converges to a single resonance in the longitudinal mode, and two transverse resonances, which are localized at the ends and center of the atom chains. These collective modes bridge the gaps, in concept and scale, between the collective excitation of atomic physics and nanoplasmonics. It also outlines a route to atomic-scale engineering of collective excitations.

  19. Approaching the quantum limit for plasmonics: linear atomic chains

    NASA Astrophysics Data System (ADS)

    Townsend, Emily; Bryant, Garnett

    Linear atomic chains, such as atom chains on surfaces, linear arrays of dopants in semiconductors, or linear molecules, provide ideal testbeds for studying quantum plasmonics in nanosystems. We study the many-body excitations of finite (10-25) linear atomic chains. We use both time-dependent density functional theory (TDDFT) and exact diagonalization to analyze the excitations. TDDFT reveals optically driven excitations that can be single-particle-like, plasmon-like or mixed states. Such states can have very different dependencies on the electron-electron interaction strength, which can be used to help identify the states. TDDFT can identify plasmonic resonances, but it does not reveal how to quantize them. Exact diagonalization is used to get the full quantum description. However, exact diagonalization results can be very different from TDDFT results. Highly correlated, multi-excitonic states, also strongly dependent on the electron-electron interaction strength, appear in the exact response but not in TDDFT excitation spectra. These excitonic many-body states make it hard to identify plasmonic excitations. Exact results are also strongly dependent on the strength of the exchange interaction. We present these results to show how quantum plasmons appear in linear atomic chains.

  20. Substrate Effects on Electronic Properties of Atomic Chains

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    When the device size is reduced down to 0.07 micrometers, the number of dopant atoms in the channel will no longer be macroscopic, typically less than a hundred. A spatial distribution of these dopant atoms will fluctuate statistically from device to device even in identically designed devices, and this places a serious limitation for integration. It is, however, impractical to control dopant positions within atomic dimension. One fundamental solution to this problem is to create electronics with atomically precise, but preferably simple structures. Atomic chains, precise structures of adatoms created on an atomically regulated surface, are candidates for constituent components in future electronics. All the adatoms will be placed at designated positions on the substrate, and all the device structures will be precise, free from any deviations. It was predicted using the tight-binding calculation with universal parameters that silicon chains were metallic and magnesium chains were semiconducting regardless of the lattice spacing, and a possible doping method was also proposed. In these treatments, the substrate was assumed to serve as a non-interacting template holding the adatoms without a formation of chemical bonding with substrate atoms. However, this scheme may not be easy to implement experimentally. Adatoms will have to be fixed with a van der Waals force on the substrate, but the force is generally weak and an extremely low temperature environment has to be prepared to suppress their unwanted thermal displacement. It may be logical to seek a scheme to allow the adatoms to form chemical bonding with the substrate atoms and secure their positions. The substrate effects are studied in detail.

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

    SciTech Connect

    Dave, Mudra R.; Sharma, A. C.

    2015-06-24

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

  2. Approaching the quantum limit for plasmonics: linear atomic chains

    NASA Astrophysics Data System (ADS)

    Bryant, Garnett W.

    2016-07-01

    Optical excitations in atomic-scale materials can be strongly mixed, with contributions from both single-particle transitions and collective response. This complicates the quantum description of these excitations, because there is no clear way to define their quantization. To develop a quantum theory for these optical excitations, they must first be characterized so that single-particle-like and collective excitations can be identified. Linear atomic chains, such as atom chains on surfaces, linear arrays of dopant atoms in semiconductors, or linear molecules, provide ideal testbeds for studying collective excitations in small atomic-scale systems. We use exact diagonalization to study the many-body excitations of finite (10 to 25) linear atomic chains described by a simplified model Hamiltonian. Exact diagonalization results can be very different from the density functional theory (DFT) results usually obtained. Highly correlated, multiexcitonic states, strongly dependent on the electron-electron interaction strength, dominate the exact spectral and optical response but are not present in DFT excitation spectra. The ubiquitous presence of excitonic many-body states in the spectra makes it hard to identify plasmonic excitations. A combination of criteria involving a many-body state’s transfer dipole moment, balance, transfer charge, dynamical response, and induced-charge distribution do strongly suggest which many-body states should be considered as plasmonic. This analysis can be used to reveal the few plasmonic many-body states hidden in the dense spectrum of low-energy single-particle-like states and many higher-energy excitonic-like states. These excitonic states are the predominant excitation because of the many possible ways to develop local correlations.

  3. Dynamical entanglement purification using chains of atoms and optical cavities

    SciTech Connect

    Gonta, Denis; Loock, Peter van

    2011-10-15

    In the framework of cavity QED, we propose a practical scheme to purify dynamically a bipartite entangled state using short chains of atoms coupled to high-finesse optical cavities. In contrast to conventional entanglement purification protocols, we avoid controlled-not gates, thus reducing complicated pulse sequences and superfluous qubit operations. Our interaction scheme works in a deterministic way and, together with entanglement distribution and swapping, opens a route toward efficient quantum repeaters for long-distance quantum communication.

  4. Stretching of Single Polymer Chains Using the Atomic Force Microscope

    NASA Astrophysics Data System (ADS)

    Ortiz, C.; van der Vegte, E. W.; van Swieten, E.; Robillard, G. T.; Hadziioannou, G.

    1998-03-01

    A variety of macroscopic phenomenon involve "nanoscale" polymer deformation including rubber elasticity, shear yielding, strain hardening, stress relaxation, fracture, and flow. With the advent of new and improved experimental techniques, such as the atomic force microscope (AFM), the probing of physical properties of polymers has reached finer and finer scales. The development of mixed self-assembling monolayer techniques and the chemical functionalization of AFM probe tips has allowed for mechanical experiments on single polymer chains of molecular dimensions. In our experiments, mixed monolayers are prepared in which end-functionalized, flexible polymer chains of thiol-terminated poly(methacrylic acid) are covalently bonded, isolated, and randomly distributed on gold substrates. The coils are then imaged, tethered to a gold-coated AFM tip, and stretched between the tip and the substrate in a conventional force / distance experiment. An increase in the attractive force due to entropic, elastic resistance to stretching, as well as fracture of the polymer chain is observed. The effect of chain stiffness, topological constraints, strain rate, mechanical hysteresis, and stress relaxation were investigated. Force modulation techniques were also employed in order to image the viscoelastic character of the polymer chains. Parallel work includes similar studies of biological systems such as wheat gluten proteins and polypeptides.

  5. Quantum quench in an atomic one-dimensional Ising chain.

    PubMed

    Meinert, F; Mark, M J; Kirilov, E; Lauber, K; Weinmann, P; Daley, A J; Nägerl, H-C

    2013-08-01

    We study nonequilibrium dynamics for an ensemble of tilted one-dimensional atomic Bose-Hubbard chains after a sudden quench to the vicinity of the transition point of the Ising paramagnetic to antiferromagnetic quantum phase transition. The quench results in coherent oscillations for the orientation of effective Ising spins, detected via oscillations in the number of doubly occupied lattice sites. We characterize the quench by varying the system parameters. We report significant modification of the tunneling rate induced by interactions and show clear evidence for collective effects in the oscillatory response. PMID:23952393

  6. Atomic spin chains as testing ground for quantum magnetism

    NASA Astrophysics Data System (ADS)

    Otte, Sander

    2015-03-01

    The field of quantum magnetism aims to capture the rich emergent physics that arises when multiple spins interact, in terms of elementary models such as the spin 1/2 Heisenberg chain. Experimental platforms to verify these models are rare and generally do not provide the possibility to detect spin correlations locally. In my lab we use low-temperature scanning tunneling microscopy to design and build artificial spin lattices with atomic precision. Inelastic electron tunneling spectroscopy enables us to identify the ground state and probe spin excitations as a function of system size, location inside the lattice and coupling parameter values. Two types of collective excitations that play a role in many dynamic magnetic processes are spin waves (magnons) and spinons. Our experiments enable us to study both types of excitations. First, we have been able to map the standing spin wave modes of a ferromagnetic bit of six atoms, and to determine their role in the collective reversal process of the bit (Spinelli et al., Nature Materials 2014). More recently, we have crafted antiferromagnetic spin 1/2 XXZ chains, which allow us to observe spinon excitations, as well as the stepwise transition to a fully aligned phase beyond the critical magnetic field (Toskovic et al., in preparation). These findings create a promising experimental environment for putting quantum magnetic models to the test. Research funded by NWO and FOM.

  7. Quantum properties of atomic-sized conductors: Single atoms, chains of atoms, and molecules

    NASA Astrophysics Data System (ADS)

    van Ruitenbeek, Jan

    2005-03-01

    Using remarkably simple experimental techniques it is possible to gently break a metallic contact and thus form a conducting nanowire. Although the atomic structure of contacts can be quite complicated, as soon as the weakest point is reduced to just a single atom the complexity is removed. This has allowed for quantitative comparison of theory and experiment for many properties, and atomic contacts have proven to form a rich test-bed for concepts from mesoscopic physics (N. Agra"it, A. Levy Yeyati and J.M. van Ruitenbeek, Phys. Rep. 377 (2003) 81). More recently, similar techniques are being used to contact and study individual organic molecules. Junctions of single molecules such as H2 and CO bonded between Pt electrodes can be characterized in great detail by vibration spectroscopy and the dependence of the vibration modes on the stretching of the junction (R.H.M. Smit, et al., Nature 419 (2002) 906; D. Djukic, J.M. van Ruitenbeek, K.S. Thygesen and K.W. Jacobsen, cond-mat/0409640).

  8. Surface-enhanced Raman scattering from Ag nanoparticles formed by visible laser irradiation of thermally annealed AgO{sub x} thin films

    SciTech Connect

    Fujimaki, Makoto; Awazu, Koichi; Tominaga, Junji; Iwanabe, Yasuhiko

    2006-10-01

    Visible laser irradiation of AgO{sub x} thin films forms Ag nanoparticles, which then results in surface-enhanced Raman scattering (SERS). The efficiency of this Ag nanoparticle formation strongly depends on the properties of the AgO{sub x} thin films. Thermal annealing causes changes in physical properties such as deoxidization of the films and aggregation of Ag atoms in the films. In the present research, the effects of the changes induced by thermal annealing on SERS efficiency were examined. It was found that AgO{sub x} thin films annealed at 300 deg. C for 5 min in a N{sub 2} atmosphere were suitable for the formation of Ag nanoparticles effective for SERS, while films that were not annealed were not. From these results, it was deduced that the Ag aggregation resulting from thermal annealing in AgO{sub x} thin films promotes the Ag nanoparticle formation.

  9. STM-mediated atom motion: a Co atom and mixed CoCun chains on a Cu(111) surface

    NASA Astrophysics Data System (ADS)

    Huang, Renzhong; Sun, Yusuning; Du, Cuicui; Gao, Tianfu; Wu, Yuxi; Stepanyuk, Valeris

    2013-10-01

    Performing atomic scale simulations, we study the effect of the scanning tunneling microscopy tip on atom motion on a metal surface at zero bias voltage. We concentrate on a Co atom and mixed CoCu n ( n ⩽ 68) chains on a Cu(111) surface. It is revealed that the atom motion can be tuned by adjusting the tip-substrate distance. The change in the potential landscape induced by the tip is found to depend on the tip height. In the presence of the tip, the Co atom can freely jump from the fcc site to the hcp site or vice versa when putting the tip above the adatom at a certain height. For the mixed CoCu n chains on the Cu(111) surface, the diffusion barrier of the end Co atom from the fcc site to the nearby hcp site increases with the increasing chain length and reaches the limit when the chain length is beyond CoCu7 without the tip. Especially, the short chains can perform a collective motion with the help of the tip. The importance of the relaxation induced by the tip-adatom interaction is demonstrated.

  10. The magnetism and spin-dependent electronic transport properties of boron nitride atomic chains.

    PubMed

    An, Yipeng; Zhang, Mengjun; Wu, Dapeng; Fu, Zhaoming; Wang, Tianxing; Jiao, Zhaoyong; Wang, Kun

    2016-07-28

    Very recently, boron nitride atomic chains were successively prepared and observed in experiments [O. Cretu et al., ACS Nano 8, 11950 (2015)]. Herein, using a first-principles technique, we study the magnetism and spin-dependent electronic transport properties of three types of BN atomic chains whose magnetic moment is 1 μB for BnNn-1, 2 μB for BnNn, and 3 μB for BnNn+1 type atomic chains, respectively. The spin-dependent electronic transport results demonstrate that the short BnNn+1 chain presents an obvious spin-filtering effect with high spin polarization ratio (>90%) under low bias voltages. Yet, this spin-filtering effect does not occur for long BnNn+1 chains under high bias voltages and other types of BN atomic chains (BnNn-1 and BnNn). The proposed short BnNn+1 chain is predicted to be an effective low-bias spin filters. Moreover, the length-conductance relationships of these BN atomic chains were also studied. PMID:27475355

  11. The magnetism and spin-dependent electronic transport properties of boron nitride atomic chains.

    PubMed

    An, Yipeng; Zhang, Mengjun; Wu, Dapeng; Fu, Zhaoming; Wang, Tianxing; Jiao, Zhaoyong; Wang, Kun

    2016-07-28

    Very recently, boron nitride atomic chains were successively prepared and observed in experiments [O. Cretu et al., ACS Nano 8, 11950 (2015)]. Herein, using a first-principles technique, we study the magnetism and spin-dependent electronic transport properties of three types of BN atomic chains whose magnetic moment is 1 μB for BnNn-1, 2 μB for BnNn, and 3 μB for BnNn+1 type atomic chains, respectively. The spin-dependent electronic transport results demonstrate that the short BnNn+1 chain presents an obvious spin-filtering effect with high spin polarization ratio (>90%) under low bias voltages. Yet, this spin-filtering effect does not occur for long BnNn+1 chains under high bias voltages and other types of BN atomic chains (BnNn-1 and BnNn). The proposed short BnNn+1 chain is predicted to be an effective low-bias spin filters. Moreover, the length-conductance relationships of these BN atomic chains were also studied.

  12. The magnetism and spin-dependent electronic transport properties of boron nitride atomic chains

    NASA Astrophysics Data System (ADS)

    An, Yipeng; Zhang, Mengjun; Wu, Dapeng; Fu, Zhaoming; Wang, Tianxing; Jiao, Zhaoyong; Wang, Kun

    2016-07-01

    Very recently, boron nitride atomic chains were successively prepared and observed in experiments [O. Cretu et al., ACS Nano 8, 11950 (2015)]. Herein, using a first-principles technique, we study the magnetism and spin-dependent electronic transport properties of three types of BN atomic chains whose magnetic moment is 1 μB for BnNn-1, 2 μB for BnNn, and 3 μB for BnNn+1 type atomic chains, respectively. The spin-dependent electronic transport results demonstrate that the short BnNn+1 chain presents an obvious spin-filtering effect with high spin polarization ratio (>90%) under low bias voltages. Yet, this spin-filtering effect does not occur for long BnNn+1 chains under high bias voltages and other types of BN atomic chains (BnNn-1 and BnNn). The proposed short BnNn+1 chain is predicted to be an effective low-bias spin filters. Moreover, the length-conductance relationships of these BN atomic chains were also studied.

  13. Predictions for the formation of atomic chains in mechanically controllable break-junction experiments

    NASA Astrophysics Data System (ADS)

    Fernández-Seivane, Lucas; García-Suárez, Víctor M.; Ferrer, Jaime

    2007-02-01

    We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third-, fourth-, and fifth-row transition-metal atoms, as well as of the group-IV elements Si, Ge, Sn, and Pb. We find that zigzag chains of third- and fourth-row elements are not stable, while those made of Si, Ge, Sn, Pb, W, Os, Ir, Pt, and Au are. These results correlate well with known data in mechanically controllable break-junction experiments (MCBJEs). We therefore conjecture that the stability of an infinite chain is at least a necessary condition for the formation of a finite-sized one in MCBJEs. We therefore predict that Sn and Os, and possibly W and Pb chains, may be found in those experiments. We also find that the bonds in Hg chains are extremely soft. We finally show that the magnetic moments and anisotropies of Ir and Pt chains show a nontrivial behavior.

  14. Area-efficient nonvolatile carry chain based on pass-transistor/atom-switch hybrid logic

    NASA Astrophysics Data System (ADS)

    Bai, Xu; Tsuji, Yukihide; Sakamoto, Toshitsugu; Morioka, Ayuka; Miyamura, Makoto; Tada, Munehiro; Banno, Naoki; Okamoto, Koichiro; Iguchi, Noriyuki; Hada, Hiromitsu

    2016-04-01

    For the first time, an area-efficient nonvolatile carry chain combining look-up tables and a pass-transistor-logic-based adder is newly developed using complementary atom switches without additional CMOS circuits. A proposed tristate switch composed of three pairs of complementary atom switches selects one of “0”, “1”, and the “carry_in” signal as the input of a common multiplexer for both a look-up table and an adder. The developed nonvolatile carry chain achieves the reductions of 20% area, 17% delay, and 17% power consumption, respectively, in comparison with a conventional nonvolatile carry chain using dedicated CMOS gates.

  15. Study on nitrogen doped carbon atom chains with negative differential resistance effect

    NASA Astrophysics Data System (ADS)

    Shen, Ji-Mei; Liu, Jing; Min, Yi; Zhou, Li-Ping

    2016-05-01

    Recent calculations (Mahmoud and Lugli, 2013, [21]) of gold leads sandwiching carbon chains which are separated by diphenyl-dimethyl demonstrated that the negative differential resistance (NDR) effect appears only for "odd" numbers of carbon atoms. In this paper, according to a first-principles study based on non-equilibrium Green's function combining density functional theory, we find that the NDR effect appears both for "odd" and for "even" numbers of carbon atoms when the chains are doped by nitrogen atom. Our calculations remove the restriction of "odd/even" chains for the NDR effect, which may promise the potential applications of carbon chains in the nano-scale or molecular devices in the future.

  16. Plasmon-induced dynamics of H{sub 2} splitting on a silver atomic chain

    SciTech Connect

    Yan, Lei; Ding, Zijing; Song, Peng; Wang, Fangwei; Meng, Sheng

    2015-08-24

    Localized surface plasmon resonances (LSPR) supported in metal nanostructures can be efficiently harnessed to drive photocatalytic reactions, whose atomic scale mechanism remains a challenge. Here, real-time dynamics of H{sub 2} photosplitting on a linear silver atomic chain, upon exposure to femtosecond laser pulses, has been investigated using time-dependent density functional theory. The wavelength dependent H{sub 2} splitting process is strongly coupled to LSPR excitation in silver chain. We identify that hot electrons produced in the silver chain by plasmon excitation are transferred to the antibonding state of the adsorbed H{sub 2} and trigger H{sub 2} dissociation, consistent with experimental observations. Increasing illumination intensity and the length of atomic chain promote H{sub 2} splitting, thanks to stronger LSPR. Dynamic electronic response can be quantitatively described within the present approach, providing insights towards a complete fundamental understanding on plasmon-induced chemical reactions at the microscopic scale.

  17. One-dimensional Mn atom chains templated on a Si(001) surface

    NASA Astrophysics Data System (ADS)

    Köster, Sigrun A.; Owen, James H. G.; Bianco, François; Sena, Alex M. P.; Bowler, David R.; Renner, Christoph

    2011-03-01

    Single-atom chains on a wide gap substrate are a very attractive embodiment of a truly one-dimensional system to explore the remarkable physical properties emerging in such low dimensions. We present self-assembled single-atom Mn chains on a Si(001) surface with Bi nanolines, which serve to increase greatly the average length of the Mn chains. They grow perpendicular to the Si(001) dimer rows, at densities which can be adjusted by means of the growth parameter. High resolution scanning tunneling microscopy (STM) micrographs are in perfect agreement with density functional theory (DFT), providing detailed insight into the chain structure. We further discuss low temperature STM spectroscopy and spin dependent DFT modeling suggesting Mn-chains are indeed a suitable candidate to observe electronic and magnetic properties in one-dimension experimentally. This work was supported by the MaNEP research program via the swiss national science foundation (SNF).

  18. Wired up: interconnecting two-dimensional materials with one-dimensional atomic chains.

    PubMed

    Rong, Youmin; Warner, Jamie H

    2014-12-23

    Atomic wires are chains of atoms sequentially bonded together and epitomize the structural form of a one-dimensional (1D) material. In graphene, they form as interconnects between regions when the nanoconstriction eventually becomes so narrow that it is reduced to one atom thick. In this issue of ACS Nano, Cretu et al. extend the discovery of 1D atomic wire interconnects in two-dimensional (2D) materials to hexagonal boron nitride. We highlight recent progress in the area of 1D atomic wires within 2D materials, with a focus on their atomic-level structural analysis using aberration-corrected transmission electron microscopy. We extend this discussion to the formation of nanowires in transition metal dichalcogenides under similar electron-beam irradiation conditions. The future outlook for atomic wires is considered in the context of new 2D materials and hybrids of C, B, and N. PMID:25474120

  19. Wired up: interconnecting two-dimensional materials with one-dimensional atomic chains.

    PubMed

    Rong, Youmin; Warner, Jamie H

    2014-12-23

    Atomic wires are chains of atoms sequentially bonded together and epitomize the structural form of a one-dimensional (1D) material. In graphene, they form as interconnects between regions when the nanoconstriction eventually becomes so narrow that it is reduced to one atom thick. In this issue of ACS Nano, Cretu et al. extend the discovery of 1D atomic wire interconnects in two-dimensional (2D) materials to hexagonal boron nitride. We highlight recent progress in the area of 1D atomic wires within 2D materials, with a focus on their atomic-level structural analysis using aberration-corrected transmission electron microscopy. We extend this discussion to the formation of nanowires in transition metal dichalcogenides under similar electron-beam irradiation conditions. The future outlook for atomic wires is considered in the context of new 2D materials and hybrids of C, B, and N.

  20. Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification

    PubMed Central

    Liao, Quanwen; Zeng, Lingping; Liu, Zhichun; Liu, Wei

    2016-01-01

    Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonstrate that atomic mass modifications influence the phonon bands of bonding carbon atoms, and the discrepancies of phonon bands between carbon atoms are responsible for the remarkable drops in thermal conductivity and large thermal resistances in carbon chains. Our study provides fundamental insight into how to tailor the thermal conductivity of polymers through variable substituents. PMID:27713563

  1. Single-photon transport through an atomic chain coupled to a one-dimensional nanophotonic waveguide

    NASA Astrophysics Data System (ADS)

    Liao, Zeyang; Zeng, Xiaodong; Zhu, Shi-Yao; Zubairy, M. Suhail

    2015-08-01

    We study the dynamics of a single-photon pulse traveling through a linear atomic chain coupled to a one-dimensional (1D) single mode photonic waveguide. We derive a time-dependent dynamical theory for this collective many-body system which allows us to study the real time evolution of the photon transport and the atomic excitations. Our analytical result is consistent with previous numerical calculations when there is only one atom. For an atomic chain, the collective interaction between the atoms mediated by the waveguide mode can significantly change the dynamics of the system. The reflectivity of a photon can be tuned by changing the ratio of coupling strength and the photon linewidth or by changing the number of atoms in the chain. The reflectivity of a single-photon pulse with finite bandwidth can even approach 100 % . The spectrum of the reflected and transmitted photon can also be significantly different from the single-atom case. Many interesting physical phenomena can occur in this system such as the photonic band-gap effects, quantum entanglement generation, Fano-like interference, and superradiant effects. For engineering, this system may serve as a single-photon frequency filter, single-photon modulation, and may find important applications in quantum information.

  2. Single Photon Transport through an Atomic Chain Coupled to a One-dimensional Photonic Waveguide

    NASA Astrophysics Data System (ADS)

    Liao, Zeyang; Zeng, Xiaodong; Zubairy, M. Suhail

    2015-03-01

    We study the dynamics of a single photon pulse travels through a linear atomic chain coupled to a one-dimensional (1D) single mode photonic waveguide. We derive a time-dependent dynamical theory for this collective many-body system which allows us to study the real time evolution of the photon transport and the atomic excitations. Our result is consistent with previous calculations when there is only one atom. For an atomic chain, the collective interaction between the atoms mediated by the waveguide mode can significantly change the dynamics of the system. The reflectivity can be tuned by changing the ratio of coupling strength and the photon linewidth or by changing the number of atoms in the chain. The reflectivity of a single photon pulse with finite bandwidth can even approach 100%. The spectrum of the reflected and transmitted photon can also be significantly different from the single atom case. Many interesting physics can occur in this system such as the photonic bandgap effects, quantum entanglement generation, Fano-type interference, superradiant effects and nonlinear frequency conversion. For engineering, this system may be used as a single photon frequency filter, single photon modulation and photon storage.

  3. Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

    PubMed

    Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

    2011-01-14

    The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

  4. Accelerated CO2 transport on surface of AgO nanoparticles in ionic liquid BMIMBF4

    PubMed Central

    Ji, Dahye; Kang, Yong Soo; Kang, Sang Wook

    2015-01-01

    The AgO nanoparticles were utilized for a CO2 separation membrane. The AgO nanoparticles were successfully generated in ionic liquid 1-butyl-3-methyl imidazolium tetrafluoroborate (BMIMBF4) by favorable interaction between the surface of particles and the counteranion of BMIMBF4. The generated AgO nanoparticles were confirmed by TEM, and the average size was 20 nm. Coordinative interactions of dissociated AgO particles with BMIM+BF4− were investigated by FT-Raman spectroscopy. When the ionic liquid BMIMBF4 containing AgO nanoparticles was utilized as a CO2 separation membrane, the separation performance was largely enhanced. PMID:26549605

  5. Computational studies of gas phase reactions of carbon chain anions with N and O atoms.

    PubMed

    Yang, Zhibo; Snow, Theodore P; Bierbaum, Veronica M

    2010-10-28

    Experimental studies of gas phase reactions of carbanions with N and O atoms have been reported previously to understand ion chemistry relevant to the interstellar medium. In all cases reactions of anions with O atoms exhibit larger reaction rate constants compared to the corresponding N atom reactions. In addition, the open-shell carbon chain anions exhibit higher reactivities than the corresponding closed-shell species in N atom reactions, whereas similar reactivities were observed for both open and closed-shell anions in O atom reactions. These trends are investigated by the current theoretical study of the reactions of HC(n)(-)(n = 2, 4, and 6) and C(n)(-) (n = 2, 4-7) with N and O atoms. Our results indicate that spin-forbidden processes are the probable pathways in reactions of closed-shell anions HC(n)(-) with N atoms, and spin conversion limits the reaction efficiency. In reactions of open-shell anions C(n)(-) with N atoms, about 50% of the collisions may proceed through spin-allowed barrierless pathways, which results in relatively higher reaction efficiencies than for the closed-shell reactions. For reactions of all anions with O atoms, the spin-allowed barrierless pathways are the only channels, such that all reactions occur with very high efficiencies. This work provides a greater understanding of the influence of spin effects on the reactivities of anion reactions involving N and O atoms that may be important in the interstellar medium.

  6. Catalytic behavior of `Pt-atomic chain encapsulated gold nanotube': A density functional study

    NASA Astrophysics Data System (ADS)

    Nigam, Sandeep; Majumder, Chiranjib

    2016-05-01

    With an aim to design novel material and explore its catalytic performance towards CO oxidation, Pt atomic chain was introduced inside gold nanotube (Au-NT). Theoretical calculations at the level of first principles formalism was carried out to investigate the atomic and electronic properties of the composite. Geometrically Pt atoms prefer to align in zig-zag fashion. Significant electronic charge transfer from inside Pt atoms to the outer wall Au atoms is observed. Interaction of O2 with Au-NT wall follows by injection of additional electronic charge in the anti-bonding orbital of oxygen molecule leading to activation of the O-O bond. Further interaction of CO molecule with the activated oxygen molecule leads to spontaneous oxidation reaction and formation of CO2.

  7. Single-photon modulation by the collective emission of an atomic chain

    NASA Astrophysics Data System (ADS)

    Liao, Zeyang; Zubairy, M. Suhail

    2014-11-01

    We study the collective spontaneous emission of a linear atomic chain excited by a single photon. The interaction between the atoms and the common vacuum field can significantly change the eigenenergy and the spontaneous emission rate of the system. Due to the dipole-dipole interactions, the system prepared in a single-photon timed Dicke state is the superposition of superradiant and subradiant eigenstates that can have a nonexponential decay dynamics. We can tune the frequency and linewidth of the superradiant and subradiant emission from a timed Dicke state by changing the direction of the atomic dipole moment or the atomic separation. In addition, the emission direction of the superradiant and subradiant photons also depends on the polarization of the atoms.

  8. Topological matter. Observation of Majorana fermions in ferromagnetic atomic chains on a superconductor.

    PubMed

    Nadj-Perge, Stevan; Drozdov, Ilya K; Li, Jian; Chen, Hua; Jeon, Sangjun; Seo, Jungpil; MacDonald, Allan H; Bernevig, B Andrei; Yazdani, Ali

    2014-10-31

    Majorana fermions are predicted to localize at the edge of a topological superconductor, a state of matter that can form when a ferromagnetic system is placed in proximity to a conventional superconductor with strong spin-orbit interaction. With the goal of realizing a one-dimensional topological superconductor, we have fabricated ferromagnetic iron (Fe) atomic chains on the surface of superconducting lead (Pb). Using high-resolution spectroscopic imaging techniques, we show that the onset of superconductivity, which gaps the electronic density of states in the bulk of the Fe chains, is accompanied by the appearance of zero-energy end-states. This spatially resolved signature provides strong evidence, corroborated by other observations, for the formation of a topological phase and edge-bound Majorana fermions in our atomic chains.

  9. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface.

    PubMed

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-07-20

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed.

  10. Atomic structure and dynamic behaviour of truly one-dimensional ionic chains inside carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Senga, Ryosuke; Komsa, Hannu-Pekka; Liu, Zheng; Hirose-Takai, Kaori; Krasheninnikov, Arkady V.; Suenaga, Kazu

    2014-11-01

    Materials with reduced dimensionality have attracted much interest in various fields of fundamental and applied science. True one-dimensional (1D) crystals with single-atom thickness have been realized only for few elemental metals (Au, Ag) or carbon, all of which showed very short lifetimes under ambient conditions. We demonstrate here a successful synthesis of stable 1D ionic crystals in which two chemical elements, one being a cation and the other an anion, align alternately inside carbon nanotubes. Unusual dynamical behaviours for different atoms in the 1D lattice are experimentally corroborated and suggest substantial interactions of the atoms with the nanotube sheath. Our theoretical studies indicate that the 1D ionic crystals have optical properties distinct from those of their bulk counterparts and that the properties can be engineered by introducing atomic defects into the chains.

  11. Improving ranking of models for protein complexes with side chain modeling and atomic potentials.

    PubMed

    Viswanath, Shruthi; Ravikant, D V S; Elber, Ron

    2013-04-01

    An atomically detailed potential for docking pairs of proteins is derived using mathematical programming. A refinement algorithm that builds atomically detailed models of the complex and combines coarse grained and atomic scoring is introduced. The refinement step consists of remodeling the interface side chains of the top scoring decoys from rigid docking followed by a short energy minimization. The refined models are then re-ranked using a combination of coarse grained and atomic potentials. The docking algorithm including the refinement and re-ranking, is compared favorably to other leading docking packages like ZDOCK, Cluspro, and PATCHDOCK, on the ZLAB 3.0 Benchmark and a test set of 30 novel complexes. A detailed analysis shows that coarse grained potentials perform better than atomic potentials for realistic unbound docking (where the exact structures of the individual bound proteins are unknown), probably because atomic potentials are more sensitive to local errors. Nevertheless, the atomic potential captures a different signal from the residue potential and as a result a combination of the two scores provides a significantly better prediction than each of the approaches alone.

  12. Visualizing Majorana fermions in a chain of magnetic atoms on a superconductor

    NASA Astrophysics Data System (ADS)

    Yazdani, Ali

    2015-12-01

    A chain of magnetic atoms on the surface of a superconductor provides a versatile platform for realizing a one-dimensional topological superconductivity phase with edge-bounded Majorana fermions zero modes. This platform lends itself to spatial resolved measurements with scanning tunneling microscope (STM) that enables direct visualization of the presence of a localized Majorana zero mode. Experiments on self-assembled chains of Fe atoms on the surface of Pb show that such a system can be experimentally fabricated and studied using various high-resolution STM measurement techniques. Spatial and energy resolved STM experiments provide strong evidence for Majorana bound states that emerge due to the combination of Fe’s ferromagnetism and spin-orbit coupling of the superconducting Pb substrate. These studies provide a roadmap for optimizing topological superconductivity in this one-dimensional platform and its extension to realize chiral two-dimensional superconductors.

  13. Dissociation energies of Ag-RG (RG = Ar, Kr, Xe) and AgO molecules from velocity map imaging studies.

    PubMed

    Cooper, Graham A; Kartouzian, Aras; Gentleman, Alexander S; Iskra, Andreas; van Wijk, Robert; Mackenzie, Stuart R

    2015-09-28

    The near ultraviolet photodissociation dynamics of silver atom-rare gas dimers have been studied by velocity map imaging. Ag-RG (RG = Ar, Kr, Xe) species generated by laser ablation are excited in the region of the C ((2)Σ(+))←X ((2)Σ(+)) continuum leading to direct, near-threshold dissociation generating Ag* ((2)P3/2) + RG ((1)S0) products. Images recorded at excitation wavelengths throughout the C ((2)Σ(+))←X ((2)Σ(+)) continuum, coupled with known atomic energy levels, permit determination of the ground X ((2)Σ(+)) state dissociation energies of 85.9 ± 23.4 cm(-1) (Ag-Ar), 149.3 ± 22.4 cm(-1) (Ag-Kr), and 256.3 ± 16.0 cm(-1) (Ag-Xe). Three additional photolysis processes, each yielding Ag atom photoproducts, are observed in the same spectral region. Two of these are markedly enhanced in intensity upon seeding the molecular beam with nitrous oxide, and are assigned to photodissociation of AgO at the two-photon level. These features yield an improved ground state dissociation energy for AgO of 15 965 ± 81 cm(-1), which is in good agreement with high level calculations. The third process results in Ag atom fragments whose kinetic energy shows anomalously weak photon energy dependence and is assigned tentatively to dissociative ionization of the silver dimer Ag2.

  14. Atomic spin-chain realization of a model for quantum criticality

    NASA Astrophysics Data System (ADS)

    Toskovic, R.; van den Berg, R.; Spinelli, A.; Eliens, I. S.; van den Toorn, B.; Bryant, B.; Caux, J.-S.; Otte, A. F.

    2016-07-01

    The ability to manipulate single atoms has opened up the door to constructing interesting and useful quantum structures from the ground up. On the one hand, nanoscale arrangements of magnetic atoms are at the heart of future quantum computing and spintronic devices; on the other hand, they can be used as fundamental building blocks for the realization of textbook many-body quantum models, illustrating key concepts such as quantum phase transitions, topological order or frustration as a function of system size. Here, we use low-temperature scanning tunnelling microscopy to construct arrays of magnetic atoms on a surface, designed to behave like spin-1/2 XXZ Heisenberg chains in a transverse field, for which a quantum phase transition from an antiferromagnetic to a paramagnetic phase is predicted in the thermodynamic limit. Site-resolved measurements on these finite-size realizations reveal a number of sudden ground state changes when the field approaches the critical value, each corresponding to a new domain wall entering the chains. We observe that these state crossings become closer for longer chains, suggesting the onset of critical behaviour. Our results present opportunities for further studies on quantum behaviour of many-body systems, as a function of their size and structural complexity.

  15. Large Bragg Reflection from One-Dimensional Chains of Trapped Atoms Near a Nanoscale Waveguide

    NASA Astrophysics Data System (ADS)

    Corzo, Neil V.; Gouraud, Baptiste; Chandra, Aveek; Goban, Akihisa; Sheremet, Alexandra S.; Kupriyanov, Dmitriy V.; Laurat, Julien

    2016-09-01

    We report experimental observations of a large Bragg reflection from arrays of cold atoms trapped near a one-dimensional nanoscale waveguide. By using an optical lattice in the evanescent field surrounding a nanofiber with a period nearly commensurate with the resonant wavelength, we observe a reflectance of up to 75% for the guided mode. Each atom behaves as a partially reflecting mirror and an ordered chain of about 2000 atoms is sufficient to realize an efficient Bragg mirror. Measurements of the reflection spectra as a function of the lattice period and the probe polarization are reported. The latter shows the effect of the chiral character of nanoscale waveguides on this reflection. The ability to control photon transport in 1D waveguides coupled to spin systems would enable novel quantum network capabilities and the study of many-body effects emerging from long-range interactions.

  16. Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis.

    PubMed

    Colizzi, Francesco; Masetti, Matteo; Recanatini, Maurizio; Cavalli, Andrea

    2016-08-01

    During fatty acids biosynthesis the elongating acyl chain is sequestered within the core of the highly conserved acyl carrier protein (ACP). At each catalytic step, the acyl intermediates are transiently delivered from ACP to the active site of the enzymatic counterparts and, at the same time, are protected from the solvent to prevent nonselective reactivity. Yet, the molecular determinants of such a universal transition-termed chain flipping-remain poorly understood. Here we capture the atomic-level details of the chain-flipping mechanism by using metadynamics simulations. We observe the fatty-acid chain gliding through the protein-protein interface with barely 30% of its surface exposed to water molecules. The small ACP's helix III acts as gatekeeper of the process, and we find its conformational plasticity critical for a successful substrate transfer. The results are in agreement with a wide range of experimental observations and provide unprecedented insight on the molecular determinants and driving forces of the chain-flipping process. PMID:27409360

  17. Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis.

    PubMed

    Colizzi, Francesco; Masetti, Matteo; Recanatini, Maurizio; Cavalli, Andrea

    2016-08-01

    During fatty acids biosynthesis the elongating acyl chain is sequestered within the core of the highly conserved acyl carrier protein (ACP). At each catalytic step, the acyl intermediates are transiently delivered from ACP to the active site of the enzymatic counterparts and, at the same time, are protected from the solvent to prevent nonselective reactivity. Yet, the molecular determinants of such a universal transition-termed chain flipping-remain poorly understood. Here we capture the atomic-level details of the chain-flipping mechanism by using metadynamics simulations. We observe the fatty-acid chain gliding through the protein-protein interface with barely 30% of its surface exposed to water molecules. The small ACP's helix III acts as gatekeeper of the process, and we find its conformational plasticity critical for a successful substrate transfer. The results are in agreement with a wide range of experimental observations and provide unprecedented insight on the molecular determinants and driving forces of the chain-flipping process.

  18. A New One-dimensional Quantum Material - Ta2Pd3Se8 Atomic Chain

    NASA Astrophysics Data System (ADS)

    Liu, Xue; Liu, Jinyu; Hu, Jin; Yue, Chunlei; Mao, Zhiqiang; Wei, Jiang; Antipina, Liubov; Sorokin, Pavel; Sanchez, Ana

    Since the discovery of carbon nanotube, there has been a persistent effort to search for other one dimensional (1D) quantum systems. However, only a few examples have been found. We report a new 1D example - semiconducting Ta2Pd3Se8. We demonstrate that the Ta2Pd3Se8 nanowire as thin as 1.3nm can be easily obtained by applying simple mechanical exfoliation from its bulk counterpart. High resolution TEM shows an intrinsic 1D chain-like crystalline morphology on these nano wires, indicating weak bonding between these atomic chains. Theoretical calculation shows a direct bandgap structure, which evolves from 0.53eV in the bulk to 1.04eV in single atomic chain. The field effect transistor based on Ta2Pd3Se8 nanowire achieved a promising performance with 104On/Off ratio and 80 cm2V-1s-1 mobility. Low temperature transport study reflects two different mechanisms, variable range hopping and thermal activation, which dominate the transport properties at different temperature regimes. Ta2Pd3Se8 nanowire provides an intrinsic 1D material system for the study low dimensional condensed matter physics.

  19. Observation of Majorana fermions in ferromagnetic atomic chains on a superconductor

    NASA Astrophysics Data System (ADS)

    Nadj-Perge, Stevan

    2015-03-01

    Majorana fermions are zero-energy excitations predicted to localize at the edge of a topological superconductor, a state of matter that can form when a ferromagnetic system is placed in proximity to a conventional superconductor with strong spin-orbit interaction. With the goal of realizing a one-dimensional topological superconductor, we have fabricated ferromagnetic iron atomic chains on the surface of superconducting lead. Using high-resolution spectroscopic imaging techniques, we show that the onset of superconductivity, which gaps the electronic density of states in the bulk of the chains, is accompanied by the appearance of zero-energy end-states. This spatially resolved signature provides strong evidence, corroborated by other observations and theoretical modeling, for the formation of a topological phase and edge-bound Majorana states in this system. Our results demonstrates that atomic chains are viable platform for future experiments to manipulate Majorana bound states and to realize other related 1D or 2D topological superconducting phases. This work has done in collaboration with Ilya K. Drozdov, Jian Li, Hua Chen, Sangjun Jeon, Jungpil Seo, Allan H. MacDonald, B. Andrei Bernevig and Ali Yazdani. We acknowledge ONR, NSF-MRSEC, ARO-MRUI, NSF-DMR and EU Marie Curie for support.

  20. Tunable self-assembled spin chains of strongly interacting cold atoms for demonstration of reliable quantum state transfer

    NASA Astrophysics Data System (ADS)

    Loft, N. J. S.; Marchukov, O. V.; Petrosyan, D.; Zinner, N. T.

    2016-04-01

    We have developed an efficient computational method to treat long, one-dimensional systems of strongly interacting atoms forming self-assembled spin chains. Such systems can be used to realize many spin chain model Hamiltonians tunable by the external confining potential. As a concrete demonstration, we consider quantum state transfer in a Heisenberg spin chain and we show how to determine the confining potential in order to obtain nearly perfect state transfer.

  1. Structure of Individual Cartilage Aggrecan Macromolecules and Their Constituent Glycosaminoglycan Chains Visualized via Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Ng, Laurel; Grodzinsky, Alan; Sandy, John; Plaas, Anna; Ortiz, Christine

    2003-03-01

    Aggrecan, a member of the hyalectan family of large aggregating proteoglycans is composed of a core protein, which may be substituted with ˜100 chondroitin sulfate (CS) chains and ˜25 keratan sulfate (KS) chains. This tissue-bound polyanionic structure provides >50equilibrium compressive modulus in cartilage. To visualize this structure, bovine aggrecan from fetal epiphyseal and mature nasal cartilages was adsorbed to mica that had been previously functionalized with 3-amino-propyltriethoxysilane to produce a monolayer and then imaged using tapping mode atomic force microscopy (AFM.) Individual aggrecan molecules were clearly visualized, as well as the N-terminal globular (G1) domain and individual CS-GAG chains. The core protein contour length, CS-GAG length, and height were recorded and analyzed statistically, and found to complement that obtained by electron microscopy and biochemical assays (e.g. Fluorophore Assisted Carbohydrate Electrophoresis (FACE), Western Blots). The high resolution obtained via AFM should provide new insights into conformational aspects of hyalectans at the single molecule level.

  2. Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains

    NASA Astrophysics Data System (ADS)

    Sliozberg, Yelena R.; Kröger, Martin; Chantawansri, Tanya L.

    2016-04-01

    Equilibrated systems of entangled polymer melts cannot be produced using direct brute force equilibration due to the slow reptation dynamics exhibited by high molecular weight chains. Instead, these dense systems are produced using computational techniques such as Monte Carlo-Molecular Dynamics hybrid algorithms, though the use of soft potentials has also shown promise mainly for coarse-grained polymeric systems. Through the use of soft-potentials, the melt can be equilibrated via molecular dynamics at intermediate and long length scales prior to switching to a Lennard-Jones potential. We will outline two different equilibration protocols, which use various degrees of information to produce the starting configurations. In one protocol, we use only the equilibrium bond angle, bond length, and target density during the construction of the simulation cell, where the information is obtained from available experimental data and extracted from the force field without performing any prior simulation. In the second protocol, we moreover utilize the equilibrium radial distribution function and dihedral angle distribution. This information can be obtained from experimental data or from a simulation of short unentangled chains. Both methods can be used to prepare equilibrated and highly entangled systems, but the second protocol is much more computationally efficient. These systems can be strictly monodisperse or optionally polydisperse depending on the starting chain distribution. Our protocols, which utilize a soft-core harmonic potential, will be applied for the first time to equilibrate a million particle system of polyethylene chains consisting of 1000 united atoms at various temperatures. Calculations of structural and entanglement properties demonstrate that this method can be used as an alternative towards the generation of entangled equilibrium structures.

  3. Electron nuclear dynamics for a zig-zag chain of nitrogen atoms

    NASA Astrophysics Data System (ADS)

    Pohl, Anna; Calais, Jean-Louis

    1995-02-01

    We study the nitrogen zig-zag chain with two atoms per unit cell within the electron nuclear dynamics (END) formalism. This amounts to an approximate solution of the time-dependent Schrödinger equation for all the particles in the system. In the present approximation the nuclei are treated classically. The time dependence of the electronic motion is brought in through time-dependent linear combinations of fixed Bloch sums. This implies that the immediate mutual interaction between electronic and nuclear motion is taken into account. We investigate in particular the long-range terms of the interaction so as to arrive at convergent lattice sums. Before going to the general case when electronic and nuclear motion is coupled, we investigate the special cases of END traditional lattice dynamics and the random phase approximation (RPA) for the electrons.

  4. Quantifying the atomic-level mechanics of single long physisorbed molecular chains

    PubMed Central

    Kawai, Shigeki; Koch, Matthias; Gnecco, Enrico; Sadeghi, Ali; Pawlak, Rémy; Glatzel, Thilo; Schwarz, Jutta; Goedecker, Stefan; Hecht, Stefan; Baratoff, Alexis; Grill, Leonhard; Meyer, Ernst

    2014-01-01

    Individual in situ polymerized fluorene chains 10–100 nm long linked by C–C bonds are pulled vertically from an Au(111) substrate by the tip of a low-temperature atomic force microscope. The conformation of the selected chains is imaged before and after manipulation using scanning tunneling microscopy. The measured force gradient shows strong and periodic variations that correspond to the step-by-step detachment of individual fluorene repeat units. These variations persist at constant intensity until the entire polymer is completely removed from the surface. Calculations based on an extended Frenkel–Kontorova model reproduce the periodicity and magnitude of these features and allow us to relate them to the detachment force and desorption energy of the repeat units. The adsorbed part of the polymer slides easily along the surface during the pulling process, leading to only small oscillations as a result of the high stiffness of the fluorenes and of their length mismatch with respect to the substrate surface structure. A significant lateral force also is caused by the sequential detachment of individual units. The gained insight into the molecule–surface interactions during sliding and pulling should aid the design of mechanoresponsive nanosystems and devices. PMID:24591611

  5. Numerical experiments on the modulation theory for the nonlinear atomic chain

    NASA Astrophysics Data System (ADS)

    Dreyer, W.; Herrmann, M.

    2008-02-01

    Modulation theory with periodic travelling waves is a powerful, but not rigorous tool to derive a thermodynamic description for atomic chains with nearest neighbour interactions (FPU chains). This theory is sufficiently complex to deal with strong oscillations on the microscopic scale, and therefore it is capable to describe the creation of temperature and the transport of heat on a macroscopic scale. In this paper we investigate the validity of modulation theory by means of several numerical experiments. We start with a survey on the foundations of modulation theory. In particular, we discuss the hyperbolic scaling, the notion of cold data, microscopic oscillations and Young measures, periodic and modulated travelling waves, and, finally, the resulting macroscopic conservation laws. Afterwards we discuss how the validity of a macroscopic theory may be tested within numerical simulations of the microscopic dynamics. To this end we describe an approach to thermodynamic data exploration which is motivated by the theory of Young measures, and relies on mesoscopic windows in space and time. The last part is devoted to several numerical experiments including examples with periodic boundary conditions and smooth initial data, and macroscopic Riemann problems. We interpret the outcome of these experiments in the framework of thermodynamics, and end up with two conclusions. (1) There are many examples for which modulation theory provides in fact the right thermodynamic description because it can predict both the structure of the microscopic oscillations and their macroscopic evolution correctly. (2) Modulation theory will fail if the oscillations exhibit a more complicate structure.

  6. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s.

    PubMed

    Kurnosov, Arkady A; Rubtsov, Igor V; Maksymov, Andrii O; Burin, Alexander L

    2016-07-21

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed. PMID:27448902

  7. Dynamics of interfacial reactions between O(3 P) atoms and long-chain liquid hydrocarbons

    NASA Astrophysics Data System (ADS)

    Allan, Mhairi; Bagot, Paul A. J.; Köhler, Sven P. K.; Reed, Stewart K.; Westacott, Robin E.; Costen, Matthew L.; McKendrick, Kenneth G.

    2007-09-01

    Recent progress that has been made towards understanding the dynamics of collisions at the gas-liquid interface is summarized briefly. We describe in this context a promising new approach to the experimental study of gas-liquid interfacial reactions that we have introduced. This is based on laser-photolytic production of reactive gas-phase atoms above the liquid surface and laser-spectroscopic probing of the resulting nascent products. This technique is illustrated for reaction of O(3P) atoms at the surface of the long-chain liquid hydrocarbon squalane (2,6,10,15,19,23-hexamethyltetracosane). Laser-induced fluorescence detection of the nascent OH has revealed mechanistically diagnostic correlations between its internal and translational energy distributions. Vibrationally excited OH molecules are able to escape the surface. At least two contributions to the product rotational distributions are identified, confirming and extending previous hypotheses of the participation of both direct and trapping-desorption mechanisms. We speculate briefly on future experimental and theoretical developments that might be necessary to address the many currently unanswered mechanistic questions for this, and other, classes of gas-liquid interfacial reaction.

  8. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s.

    PubMed

    Kurnosov, Arkady A; Rubtsov, Igor V; Maksymov, Andrii O; Burin, Alexander L

    2016-07-21

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  9. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

    NASA Astrophysics Data System (ADS)

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L.

    2016-07-01

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  10. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour.

    PubMed

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-05-23

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green's function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias.

  11. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour.

    PubMed

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-01-01

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green's function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias. PMID:27211110

  12. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour

    PubMed Central

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-01-01

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green’s function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias. PMID:27211110

  13. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour

    NASA Astrophysics Data System (ADS)

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-05-01

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green’s function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias.

  14. Dissociation energies of Ag–RG (RG = Ar, Kr, Xe) and AgO molecules from velocity map imaging studies

    SciTech Connect

    Cooper, Graham A.; Gentleman, Alexander S.; Iskra, Andreas; Wijk, Robert van; Mackenzie, Stuart R.; Kartouzian, Aras

    2015-09-28

    The near ultraviolet photodissociation dynamics of silver atom—rare gas dimers have been studied by velocity map imaging. Ag–RG (RG = Ar, Kr, Xe) species generated by laser ablation are excited in the region of the C ({sup 2}Σ{sup +})←X ({sup 2}Σ{sup +}) continuum leading to direct, near-threshold dissociation generating Ag* ({sup 2}P{sub 3/2}) + RG ({sup 1}S{sub 0}) products. Images recorded at excitation wavelengths throughout the C ({sup 2}Σ{sup +})←X ({sup 2}Σ{sup +}) continuum, coupled with known atomic energy levels, permit determination of the ground X ({sup 2}Σ{sup +}) state dissociation energies of 85.9 ± 23.4 cm{sup −1} (Ag–Ar), 149.3 ± 22.4 cm{sup −1} (Ag–Kr), and 256.3 ± 16.0 cm{sup −1} (Ag–Xe). Three additional photolysis processes, each yielding Ag atom photoproducts, are observed in the same spectral region. Two of these are markedly enhanced in intensity upon seeding the molecular beam with nitrous oxide, and are assigned to photodissociation of AgO at the two-photon level. These features yield an improved ground state dissociation energy for AgO of 15 965 ± 81 cm{sup −1}, which is in good agreement with high level calculations. The third process results in Ag atom fragments whose kinetic energy shows anomalously weak photon energy dependence and is assigned tentatively to dissociative ionization of the silver dimer Ag{sub 2}.

  15. Modification of alkanethiolate monolayers by O(3P) atomic oxygen: effect of chain length and surface temperature.

    PubMed

    Yuan, Hanqiu; Gibson, K D; Li, Wenxin; Sibener, S J

    2013-04-25

    We have conducted a comprehensive study of ground-state O((3)P) atomic oxygen reactions with 1-hexadecanethiolate (CH3(CH2)15SH) and 1-undecanethiolate (CH3(CH2)10SH) self-assembled monolayers adsorbed onto Au/mica substrates, using X-ray photoelectron spectroscopy, infrared reflection absorption spectroscopy, ellipsometry, and contact angle measurements. In general, the reactions are not limited to the terminal methyl groups. Apparently, the incident O((3)P) (translational energy per atom of 0.11 kJ mol(-1)) can penetrate below the surface of the monolayer. The ability of the atoms to penetrate, and thus the reaction rate of the backbone -CH2-, is dependent upon both the temperature and the chain length, with the longer chain having a large difference between the rate at room temperature and 150 K. In particular, the long-chain SAM exhibits clearly reduced reactivity with respect to the incident beam of atomic oxygen when the film is cooled to 150 K as compared to room temperature. This is a notable finding and demonstrates the crucial importance that structural order and dynamical fluctuations, both of which depend on chain length and substrate temperature, have in determining the surface passivation and protection characteristics of SAM overlayers with respect to attack by energetic reagents.

  16. Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains

    SciTech Connect

    Zheng, Xiaolong; Xie, Yi-Qun Ye, Xiang; Ke, San-Huang

    2015-01-28

    We studied the spin-polarized electron transport in oxygen-incorporated Au, Cu, and Fe single-atom chains (SACs) by first-principles calculations. We first investigated the mechanism responsible for the low conductance (<1G{sub 0}) of the Au and Cu SACs in an oxygen environment reported in recent experiments. We found that for the Au SACs, the low conductance plateau around 0.6G{sub 0} can be attributed to a distorted chain doped with a single oxygen atom, while the 0.1G{sub 0} conductance comes from a linear chain incorporated with an oxygen molecule and is caused by an antibonding state formed by oxygen's occupied frontier orbital with d{sub z} orbitals of adjacent Au atoms. For the Cu SACs, the conductance about 0.3G{sub 0} is ascribed to a special configuration that contains Cu and O atoms in an alternating sequence. This exhibits an even-odd conductance oscillation with an amplitude of ∼0.1G{sub 0}. In contrast, for the alternating Fe-O SACs, conductance overall decreases with an increase in O atoms and it approaches nearly zero for the chain with more than four O atoms. While the Cu-O SACs behave as perfect spin filters for one spin channel due to the half metallic nature, the Fe-O SACs can serve as perfect spin filters for two spin channels depending on the polarity of the applied gate voltage.

  17. Orientation Control of Molecular Chains in Polymers Using Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Kimura, Kuniko; Kobayashi, Kei; Yamada, Hirofumi; Horiuchi, Toshihisa; Ishida, Kenji; Matsushige, Kazumi

    2004-07-01

    We successfully controlled the molecular orientation of flat-on lamellar crystals of the ferroelectric copolymer, vinylidenefluoride and trifluoroethylene (P(VDF-TrFE)), on Pt and Au surfaces utilizing atomic force microscopy (AFM). The orientation was controlled by scanning a cantilever tip in contact with the film surface whose temperature was kept at just below its melting point (Tm). The molecules were stretched in the scan direction and new edge-on crystals were subsequently formed, whose lamellar planes were perpendicular to the scan direction. We also attempted to modify an isotactic poly-1-butene (IPB) thin film and a polyaniline emeraldine base (PANI-EB) thin film utilizing AFM. In the case of IPB film, structures similar to edge-on crystals of P(VDF-TrFE) were obtained when modified with the film temperature kept at just below its Tm. The result strongly suggests that this orientation control technique is also applicable to IPB. On the other hand, in the case of PANI-EB film, we could obtain many ellipsoidal grains in the scanned area. One possible mechanism is that PANI-EB molecular chains were stretched parallel to the modification scan to form fibrils or bundles.

  18. Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains.

    PubMed

    Sabater, Carlos; Untiedt, Carlos; van Ruitenbeek, Jan M

    2015-01-01

    This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a 'Berry force'. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose. PMID:26734525

  19. Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains.

    PubMed

    Sabater, Carlos; Untiedt, Carlos; van Ruitenbeek, Jan M

    2015-01-01

    This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a 'Berry force'. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose.

  20. Visualization of two-dimensional single chain conformations solubilized in a miscible polymer blend monolayer by atomic force microscopy.

    PubMed

    Sugihara, Kouki; Kumaki, Jiro

    2012-06-01

    Polymer Langmuir monolayers spread on a water surface are one of the best models for two-dimensional (2D) polymer and have been extensively studied. However, the most fundamental issue in understanding a 2D film, the polymer chain packing in the film, is still not well-understood, especially from the experimental point of view. Direct observation of the chain packing by microscopy at a molecular level, such as by atomic force microscopy (AFM), might be one of the most promising ways to study this issue; however, because of the limited resolution of the method, the chain packing of polymer cannot be resolved by AFM, except for especially large polymers. Here, we show that a mixed monolayer of vinyl polymers, poly(methyl methacrylate) (PMMA) and poly(n-nonyl acrylate) (PNA), was miscible at a low surface pressure, and if a small amount of PMMA chains was solubilized in a PNA monolayer, the isolated PMMA chains in the PNA monolayer were, for the first time, successfully visualized by AFM with a clear contrast, which originated from a difference of rigidities of the polymers due to their different glass transition temperatures (105 °C(PMMA) and -89 °C(PNA)). The PMMA chains were found to strongly interpenetrate into the PNA monolayer, with a radius of gyration (R(g(PMMA))) that was several times larger than that of the 2D ideal chain (segregated-chain). Furthermore, the radius scaled with the molecular weight of the PMMA (M(PMMA)) as R(g(PMMA)) ∝ M(PMMA)(0.63), which was between the scaling of the 2D ideal chain (segregated chain), R(g) ∝ M(0.5), and the 2D chain in good solvent, R(g) ∝ M(0.75). On the other hand, R(g(PMMA)) was independent of the molecular weight of the PNA matrix over a wide range. These results indicate that the PNA/PMMA monolayer is a strongly miscible system, although the R(g(PMMA)) scaling with M(PMMA) (0.63) is somewhat smaller than that expected for a 2D chain in good solvent systems (0.75). The generation of molecular level information

  1. Bridging of partially negative atoms by hydrogen bonds from main-chain NH groups in proteins: The crown motif.

    PubMed

    Leader, David P; Milner-White, E James

    2015-11-01

    The backbone NH groups of proteins can form N1N3-bridges to δ-ve or anionic acceptor atoms when the tripeptide in which they occur orients them appropriately, as in the RL and LR nest motifs, which have dihedral angles 1,2-αR αL and 1,2-αL αR , respectively. We searched a protein database for structures with backbone N1N3-bridging to anionic atoms of the polypeptide chain and found that RL and LR nests together accounted for 92% of examples found (88% RL nests, 4% LR nests). Almost all the remaining 8% of N1N3-bridges were found within a third tripeptide motif which has not been described previously. We term this a "crown," because of the disposition of the tripeptide CO groups relative to the three NH groups and the acceptor oxygen anion, and the crown together with its bridged anion we term a "crown bridge." At position 2 of these structures the dihedral angles have a tight αR distribution, but at position 1 they have a wider distribution, with ϕ and ψ values generally being lower than those at position 1. Over half of crown bridges involve the backbone CO group three residues N-terminal to the tripeptide, the remainder being to other main-chain or side-chain carbonyl groups. As with nests, bridging of crowns to oxygen atoms within ligands was observed, as was bridging to the sulfur atom of an iron-sulfur cluster. This latter property may be of significance for protein evolution.

  2. The direct observation of secondary radical chain chemistry in the heterogeneous reaction of chlorine atoms with submicron squalane droplets.

    PubMed

    Liu, Chen-Lin; Smith, Jared D; Che, Dung L; Ahmed, Musahid; Leone, Stephen R; Wilson, Kevin R

    2011-05-21

    The reaction of Cl atoms, in the presence of Cl(2) and O(2), with sub-micron squalane particles is used as a model system to explore how surface hydrogen abstraction reactions initiate chain reactions that rapidly transform the chemical composition of an organic particle. The heterogeneous reaction is measured in a photochemical flow tube reactor in which chlorine atoms are produced by the photolysis of Cl(2) at 365 nm. By monitoring the heterogeneous reaction, using a vacuum ultraviolet photoionization aerosol mass spectrometer, the effective reactive uptake coefficient and the distributions of both oxygenated and chlorinated reaction products are measured and found to depend sensitively upon O(2), Cl(2), and Cl concentrations in the flow reactor. In the absence of O(2), the effective reactive uptake coefficient monotonically increases with Cl(2) concentration to a value of ∼3, clearly indicating the presence of secondary chain chemistry occurring in the condensed phase. The effective uptake coefficient decreases with increasing O(2) approaching a diffusion corrected value of 0.65 ± 0.07, when 20% of the total nitrogen flow rate in the reactor is replaced with O(2). Using a kinetic model it is found that the amount of secondary chemistry and the product distributions in the aerosol phase are controlled by the competitive reaction rates of O(2) and Cl(2) with alkyl radicals. The role that a heterogeneous pathway might play in the reaction of alkyl radicals with O(2) and Cl(2) is investigated within a reasonable range of reaction parameters. These results show, more generally, that for heterogeneous reactions involving secondary chain chemistry, time and radical concentration are not interchangeable kinetic quantities, but rather the observed reaction rate and product formation chemistry depends sensitively upon the concentrations and time evolution of radical initiators and those species that propagate or terminate free radical chain reactions.

  3. Producing High-Accuracy Lattice Models from Protein Atomic Coordinates Including Side Chains

    PubMed Central

    Mann, Martin; Saunders, Rhodri; Smith, Cameron; Backofen, Rolf; Deane, Charlotte M.

    2012-01-01

    Lattice models are a common abstraction used in the study of protein structure, folding, and refinement. They are advantageous because the discretisation of space can make extensive protein evaluations computationally feasible. Various approaches to the protein chain lattice fitting problem have been suggested but only a single backbone-only tool is available currently. We introduce LatFit, a new tool to produce high-accuracy lattice protein models. It generates both backbone-only and backbone-side-chain models in any user defined lattice. LatFit implements a new distance RMSD-optimisation fitting procedure in addition to the known coordinate RMSD method. We tested LatFit's accuracy and speed using a large nonredundant set of high resolution proteins (SCOP database) on three commonly used lattices: 3D cubic, face-centred cubic, and knight's walk. Fitting speed compared favourably to other methods and both backbone-only and backbone-side-chain models show low deviation from the original data (~1.5 Å RMSD in the FCC lattice). To our knowledge this represents the first comprehensive study of lattice quality for on-lattice protein models including side chains while LatFit is the only available tool for such models. PMID:22934109

  4. Producing high-accuracy lattice models from protein atomic coordinates including side chains.

    PubMed

    Mann, Martin; Saunders, Rhodri; Smith, Cameron; Backofen, Rolf; Deane, Charlotte M

    2012-01-01

    Lattice models are a common abstraction used in the study of protein structure, folding, and refinement. They are advantageous because the discretisation of space can make extensive protein evaluations computationally feasible. Various approaches to the protein chain lattice fitting problem have been suggested but only a single backbone-only tool is available currently. We introduce LatFit, a new tool to produce high-accuracy lattice protein models. It generates both backbone-only and backbone-side-chain models in any user defined lattice. LatFit implements a new distance RMSD-optimisation fitting procedure in addition to the known coordinate RMSD method. We tested LatFit's accuracy and speed using a large nonredundant set of high resolution proteins (SCOP database) on three commonly used lattices: 3D cubic, face-centred cubic, and knight's walk. Fitting speed compared favourably to other methods and both backbone-only and backbone-side-chain models show low deviation from the original data (~1.5 Å RMSD in the FCC lattice). To our knowledge this represents the first comprehensive study of lattice quality for on-lattice protein models including side chains while LatFit is the only available tool for such models. PMID:22934109

  5. Mitigating valley-driven localization in atomically thin dopant chains in Si

    NASA Astrophysics Data System (ADS)

    Dusko, Amintor; Saraiva, A. L.; Koiller, Belita

    2016-09-01

    A theoretical study of the localization properties of nanowires of dopants in silicon (Si) fabricated by ionic implantation or scanning tunnel microscope lithography is presented for a model incorporating the currently unavoidable imprecision in individual donor positioning. Experiments have shown that Ohm's law holds in some cases, in apparent defiance to the Anderson localization theory in one dimension. We investigate how valley interference affects the traditional theory of electronic structure of disordered systems. Each isolated donor orbital is realistically described by multivalley effective-mass theory. We extend this model to describe chains of donors as a linear combination of dopant orbitals. Disorder in donor positioning is taken into account, leading to an intricate disorder distribution of hoppings between nearest-neighbor donor sites (donor-donor tunnel coupling)—an effect of valley interference. A decay length, related to the usual localization length, is obtained for phosphorous (P) donor chains from a transfer-matrix approach and is further compared with the chain length. We quantitatively determine the impact of uncertainties δ R in the implantation position relative to a target and also compare our results with those obtained without valley interference. We analyze systematically the aimed interdonor separation dependence (R0) and show that fairly diluted donor chains (R0=7.7 nm) may be as long as 100 nm before the effective onset of Anderson localization, as long as the positioning error is under a lattice parameter (δ R <0.543 nm).

  6. Producing high-accuracy lattice models from protein atomic coordinates including side chains.

    PubMed

    Mann, Martin; Saunders, Rhodri; Smith, Cameron; Backofen, Rolf; Deane, Charlotte M

    2012-01-01

    Lattice models are a common abstraction used in the study of protein structure, folding, and refinement. They are advantageous because the discretisation of space can make extensive protein evaluations computationally feasible. Various approaches to the protein chain lattice fitting problem have been suggested but only a single backbone-only tool is available currently. We introduce LatFit, a new tool to produce high-accuracy lattice protein models. It generates both backbone-only and backbone-side-chain models in any user defined lattice. LatFit implements a new distance RMSD-optimisation fitting procedure in addition to the known coordinate RMSD method. We tested LatFit's accuracy and speed using a large nonredundant set of high resolution proteins (SCOP database) on three commonly used lattices: 3D cubic, face-centred cubic, and knight's walk. Fitting speed compared favourably to other methods and both backbone-only and backbone-side-chain models show low deviation from the original data (~1.5 Å RMSD in the FCC lattice). To our knowledge this represents the first comprehensive study of lattice quality for on-lattice protein models including side chains while LatFit is the only available tool for such models.

  7. Average atom model based on Quantum Hyper-Netted Chain method

    NASA Astrophysics Data System (ADS)

    Chihara, Junzo

    2016-06-01

    The study shows how to define, without any ad hoc assumption, the average ion charge ZI in the electron-ion model for plasmas and liquid metals: this definition comes out of the condition that a plasma consisting of electrons and nuclei can be described as an electron-ion mixture. Based on this definition of the average ion charge, the Quantum Hyper-Netted Chain (QHNC) method takes account of the thermal ionization and the resonant-state contribution to the bound electrons forming an ion. On the other hand, Blenski and Cichocki (2007) have derived a formula to determine the uniform electron density in a plasma as an electron-ion mixture by using the variational method with the help of the local density approximation. Without use of any approximation, we derived the formula determining the electron density in an extended form on the basis of the density functional theory. This formula is shown to be valid also for the QHNC method.

  8. Fractional Quantum Hall Effects for Bosonic Atoms in a Chain of Rotating Traps

    NASA Astrophysics Data System (ADS)

    Zhao, Jianshi; Jacome, Louis; Gemelke, Nathan

    2015-05-01

    Fractional quantum Hall (FQH) physics familiar from two-dimensional electron systems has also been predicted to appear in a gas of interacting bosons that are confined to a rapidly rotating trap. Due to the emergent gauge physics, such states exhibit novel properties, including excitations with fractionalized mass and statistics. In this talk, we consider an experimental strategy of creating many FQH samples along a chain of lattice sites, coupled together via tunneling. We calculate a mean-field phase diagram and derive an effective field theory to describe this system and find that it supports novel insulator and superfluid states with localized FQH behavior. The coarse structure of the phase diagram and transport properties near phase transitions reveal novel properties of excitations in the parent FQH states, and exhibit new observable relations between thermodynamic quantities such as compressibility and moment of inertia attributable to topological constraints. We describe experimental pathways to create such states and extract new smoking gun signatures of FQH physics. Supported by NSF Grant No. PHY-1068570.

  9. Chain-branching control of the atomic structure of alkanethiol-based gold-sulfur interfaces.

    PubMed

    Wang, Yun; Chi, Qijin; Zhang, Jingdong; Hush, Noel S; Reimers, Jeffrey R; Ulstrup, Jens

    2011-09-28

    Density functional theory structure calculations at 0 K and simulations at 300 K of observed high-resolution in situ scanning tunneling microscopy (STM) images reveal three different atomic-interface structures for the self-assembled monolayers (SAMs) of three isomeric butanethiols on Au(111): direct binding to the Au(111) surface without pitting, binding to adatoms above a regular surface with extensive pitting, and binding to adatoms with local surface vacancies and some pitting. Thermal motions are shown to produce some observed STM features, with a very tight energy balance controlling the observed structures. Variation of the degree of substitution on the α carbon is found to significantly change the relative energies for interaction of the different types of adatom structures with the surface, while the nature of the surface cell, controlled primarily by inter-adsorbate steric interactions, controls substrate reorganization energies and adsorbate distortion energies. Most significantly, by manipulating these features, chemical control of the adsorbate can produce stable interfaces with surface pitting eliminated, providing new perspectives for technological applications of SAMs.

  10. Inversion of the stereochemistry around the sulfur atom of the axial methionine side chain through alteration of amino acid side chain packing in Hydrogenobacter thermophilus cytochrome C552 and its functional consequences.

    PubMed

    Tai, Hulin; Tonegawa, Ken; Shibata, Tomokazu; Hemmi, Hikaru; Kobayashi, Nagao; Yamamoto, Yasuhiko

    2013-07-16

    In cytochrome c, the coordination of the axial Met Sδ atom to the heme Fe atom occurs in one of two distinctly different stereochemical manners, i.e., R and S configurations, depending upon which of the two lone pairs of the Sδ atom is involved in the bond; hence, the Fe-coordinated Sδ atom becomes a chiral center. In this study, we demonstrated that an alteration of amino acid side chain packing induced by the mutation of a single amino acid residue, i.e., the A73V mutation, in Hydrogenobacter thermophilus cytochrome c552 (HT) forces the inversion of the stereochemistry around the Sδ atom from the R configuration [Travaglini-Allocatelli, C., et al. (2005) J. Biol. Chem. 280, 25729-25734] to the S configuration. Functional comparison between the wild-type HT and the A73V mutant possessing the R and S configurations as to the stereochemistry around the Sδ atom, respectively, demonstrated that the redox potential (Em) of the mutant at pH 6.00 and 25 °C exhibited a positive shift of ∼20 mV relative to that of the wild-type HT, i.e., 245 mV, in an entropic manner. Because these two proteins have similar enthalpically stabilizing interactions, the difference in the entropic contribution to the Em value between them is likely to be due to the effect of the conformational alteration of the axial Met side chain associated with the inversion of the stereochemistry around the Sδ atom due to the effect of mutation on the internal mobility of the loop bearing the axial Met. Thus, the present study demonstrated that the internal mobility of the loop bearing the axial Met, relevant to entropic control of the redox function of the protein, is affected quite sensitively by the contextual stereochemical packing of amino acid side chains in the proximity of the axial Met.

  11. An atomic finite element model for biodegradable polymers. Part 2. A model for change in Young's modulus due to polymer chain scission.

    PubMed

    Gleadall, Andrew; Pan, Jingzhe; Kruft, Marc-Anton

    2015-11-01

    Atomic simulations were undertaken to analyse the effect of polymer chain scission on amorphous poly(lactide) during degradation. Many experimental studies have analysed mechanical properties degradation but relatively few computation studies have been conducted. Such studies are valuable for supporting the design of bioresorbable medical devices. Hence in this paper, an Effective Cavity Theory for the degradation of Young's modulus was developed. Atomic simulations indicated that a volume of reduced-stiffness polymer may exist around chain scissions. In the Effective Cavity Theory, each chain scission is considered to instantiate an effective cavity. Finite Element Analysis simulations were conducted to model the effect of the cavities on Young's modulus. Since polymer crystallinity affects mechanical properties, the effect of increases in crystallinity during degradation on Young's modulus is also considered. To demonstrate the ability of the Effective Cavity Theory, it was fitted to several sets of experimental data for Young's modulus in the literature.

  12. Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

    SciTech Connect

    Lagos, M. J.; Autreto, P. A. S.; Galvao, D. S. Ugarte, D.; Bettini, J.; Sato, F.; Dantas, S. O.

    2015-03-07

    We report here an atomistic study of the mechanical deformation of Au{sub x}Cu{sub (1−x)} atomic-size wires (nanowires (NWs)) by means of high resolution transmission electron microscopy experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) among transition and noble metals; in particular, surface energies induce chemical gradients on NW surfaces that can be exploited to control the relative LAC compositions (different number of gold and copper atoms). The implications of these results for nanocatalysis and spin transport of one-atom-thick metal wires are addressed.

  13. 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.

  14. 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.

  15. Analytic study of the chain dark decomposition reaction of iodides - atomic iodine donors - in the active medium of a pulsed chemical oxygen-iodine laser: 1. Criteria for the development of the branching chain dark decomposition reaction of iodides

    SciTech Connect

    Andreeva, Tamara L; Kuznetsova, S V; Maslov, Aleksandr I; Sorokin, Vadim N

    2009-02-28

    The scheme of chemical processes proceeding in the active medium of a pulsed chemical oxygen-iodine laser (COIL) is analysed. Based on the analysis performed, the complete system of differential equations corresponding to this scheme is replaced by a simplified system of equations describing in dimensionless variables the chain dark decomposition of iodides - atomic iodine donors, in the COIL active medium. The procedure solving this system is described, the basic parameters determining the development of the chain reaction are found and its specific time intervals are determined. The initial stage of the reaction is analysed and criteria for the development of the branching chain decomposition reaction of iodide in the COIL active medium are determined. (active media)

  16. Assessing the viability of extended nonmetal atom chains in M(n)F(4n+2) (M=S and Se).

    PubMed

    Popov, Ivan A; Averkiev, Boris B; Starikova, Alyona A; Boldyrev, Alexander I; Minyaev, Ruslan M; Minkin, Vladimir I

    2015-01-26

    Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula Mn F4n+2 (M=S and Se) and corresponding solid-state systems exhibiting direct SS or SeSe bonding were performed. The proposed high-symmetry molecules were found to be minima on the potential energy surface for all Sn F4n+2 systems studied (n=2-9) and for selenium analogues up to n=6. Phonon calculations of periodic structures confirmed the dynamic stability of the -(SF4 -SF4 )∞ - chain, whereas the analogous -(SeF4 -SeF4 )∞ - chain was found to have a number of imaginary phonon frequencies. Chemical bonding analysis of the dynamically stable -(SF4 -SF4 )∞ - structure revealed a multicenter character of the SS and SF bonds. A novel definition and abbreviation (ENAC) are proposed by analogy with extended metal atom chain (EMAC) complexes.

  17. Main-Chain and Side-Chain Sequence-Regulated Vinyl Copolymers by Iterative Atom Transfer Radical Additions and 1:1 or 2:1 Alternating Radical Copolymerization.

    PubMed

    Soejima, Takamasa; Satoh, Kotaro; Kamigaito, Masami

    2016-01-27

    Main- and side-chain sequence-regulated vinyl copolymers were prepared by a combination of iterative atom transfer radical additions (ATRAs) of vinyl monomers for side-chain control and 1:1 or 2:1 alternating radical copolymerization of the obtained side-chain sequenced "oligomonomers" and vinyl comonomers for main-chain control. A complete set of sequence-regulated trimeric vinyl oligomers of styrene (S) and/or methyl acrylate (A) were first synthesized via iterative ATRAs of these monomers to a halide of monomeric S or A unit (X-S or X-A) under optimized conditions with appropriate ruthenium or copper catalysts, which were selected depending on the monomers and halides. The obtained halogen-capped oligomers were then converted into a series of maleimide (M)-ended oligomonomers with different monomer compositions and sequences (M-SSS, M-ASS, M-SAS, M-AAS, M-SSA, M-ASA, M-SAA, M-AAA) by a substitution reaction of the halide with furan-protected maleimide anion followed by deprotection of the furan units. These maleimide-ended oligomonomers were then radically copolymerized with styrene or limonene to enable the 1:1 or 2:1 monomer-sequence regulation in the main chain and finally result in the main- and side-chain sequence-regulated vinyl copolymers with high molecular weights in high yield. The properties of the sequence-regulated vinyl copolymers depended on not only the monomer compositions but also the monomer sequences. The solubility was highly affected by the outer monomer units in the side chains whereas the glass transition temperatures were primarily affected by the two successive monomer sequences. PMID:26761148

  18. Electron correlation in extended systems: Fourth-order many-body perturbation theory and density-functional methods applied to an infinite chain of hydrogen atoms

    NASA Astrophysics Data System (ADS)

    Suhai, Sándor

    1994-11-01

    Linear equidistant and bond-alternating infinite chains of hydrogen atoms have been investigated by the ab initio crystal-orbital method at the Hartree-Fock (HF) level, by including electron correlation up to the complete fourth order of the Mo/ller-Plesset perturbation theory (MP4-PT), and by using different versions of density-functional theory (DFT). The Bloch functions have been expanded in all cases in a series of high-quality atomic-orbital basis sets and complemented by extended sets of polarization functions up to 6s3p2d1f per H atom. In order to compare the performance of the PT and DFT methods, several physical properties have been computed at all theoretical levels including lattice geometry, cohesive energy, mechanisms of bond alternation (Peierls instability), and energetic features of nonequilibrium configurations (dissociation). For these latter quantities, both spin-restricted (RHF) and unrestricted (UHF) wave functions have been employed in all orders of PT. The methods described have been used parallel to infinite chains and to the H2 molecule, to be able to check their accuracy on experiments. In the case of the DFT, six different functionals (combining Slater and Becke exchange with local and gradient-corrected correlation potentials) have been utilized to test their accuracy in comparison with the MP4 results.

  19. Room temperature synthesis and photocatalytic property of AgO/Ag{sub 2}Mo{sub 2}O{sub 7} heterojunction nanowires

    SciTech Connect

    Hashim, Muhammad; Hu, Chenguo; Wang, Xue; Wan, Buyong; Xu, Jing

    2012-11-15

    Graphical abstract: The AgO nanoparticles are attached on the surface of the Ag{sub 2}Mo{sub 2}O{sub 7} nanowires to form a heterojunction structure. The AgO nanoparticles start embedding into the nanowires with increasing reaction temperature or time. Highlights: ► AgO/Ag{sub 2}Mo{sub 2}O{sub 7} heterojunction NWs were synthesized at room temperature for the first time. ► AgO particles embed into the Ag{sub 2}Mo{sub 2}O{sub 7} NWs with increase in reaction time and temperature. ► The heterojunction NWs display much better photocatalytic activity than the none-heterojunction NWs. ► The catalytic mechanism was proposed. -- Abstract: AgO/Ag{sub 2}Mo{sub 2}O{sub 7} heterojunction nanowires were synthesized at temperatures of 25 °C, 50 °C, 80 °C, and 110 °C, under magnetic stirring in solution reaction. The catalytic activity of AgO/Ag{sub 2}Mo{sub 2}O{sub 7} nanowires was evaluated by the degradation of Rhodmine B dye under the irradiation of the simulated sunlight. The synthesized samples were characterized by X-ray diffractometer, energy dispersive spectrometry, X-ray photoelectron spectrometer, scanning electron microscopy, and transmission electron microscopy. The results show that the AgO nanoparticles are attached on the surface of the Ag{sub 2}Mo{sub 2}O{sub 7} nanowires to form a heterojunction structure. The length of the nanowires is up to 10 μm and the size of the AgO nanoparticles is 10–20 nm. The length of nanowires increases with increasing reaction time and temperature while the AgO particles are gradually embedded into the nanowires. The photocatalytic activity is greatly improved for the AgO/Ag{sub 2}Mo{sub 2}O{sub 7} heterojunction nanowires compared with that of the pure Ag{sub 2}Mo{sub 2}O{sub 7} nanowires, indicating a remarkable role of AgO particles on the Ag{sub 2}Mo{sub 2}O{sub 7} nanowires in the photodegradation.

  20. The Unique Gas-Phase Chemistry of the [AuO](+) /CH4 Couple: Selective Oxygen-Atom Transfer to, Rather than Hydrogen-Atom Abstraction from, Methane.

    PubMed

    Zhou, Shaodong; Li, Jilai; Schlangen, Maria; Schwarz, Helmut

    2016-08-26

    The thermal reaction of [AuO](+) with methane has been explored using FT-ICR mass spectrometry complemented by high-level quantum chemical calculations. In contrast to the previously studied congener [CuO](+) , and to [AgO](+) , [AuO](+) reacts with CH4 exclusively via oxygen-atom transfer to form CH3 OH, and a novel mechanistic scenario for this selective oxidation process has been revealed. Also, the origin of the inertness of the [AgO](+) /CH4 couple has been addressed computationally. PMID:27390885

  1. Diffusion across the modified polyethylene separator GX in the heat-sterilizable AgO-Zn battery

    NASA Technical Reports Server (NTRS)

    Lutwack, R.

    1973-01-01

    Models of diffusion across an inert membrane have been studied using the computer program CINDA. The models were constructed to simulate various conditions obtained in the consideration of the diffusion of Ag (OH)2 ions in the AgO-Zn battery. The effects on concentrations across the membrane at the steady state and on the fluxout as a function of time were used to examine the consequences of stepwise reducing the number of sources of ions, of stepwise blocking the source and sink surfaces, of varying the magnitude of the diffusion coefficient for a uniform membrane, of varying the diffusion coefficient across the membrane, and of excluding volumes to diffusion.

  2. Biosynthesis of bacteriochlorophyll c derivatives possessing chlorine and bromine atoms at the terminus of esterifying chains in the green sulfur bacterium Chlorobaculum tepidum.

    PubMed

    Saga, Yoshitaka; Hayashi, Keisuke; Mizoguchi, Tadashi; Tamiaki, Hitoshi

    2014-07-01

    The green sulfur photosynthetic bacterium Chlorobaculum tepidum newly produced BChl c derivatives possessing a chlorine or bromine atom at the terminus of the esterifying chain in the 17-propionate residue by cultivation with exogenous ω-halo-1-alkanols. The relative ratios of BChl c derivatives esterified with 8-chloro-1-octanol and 10-chloro-1-decanol were estimated to be 26.5% and 33.3% by cultivation with these ω-chloro-1-alkanols at the final concentrations of 300 and 150 μM, respectively. In contrast, smaller amounts of unnatural BChls c esterified with ω-bromo-1-alkanols were biosynthesized than those esterified with ω-chloro-1-alkanols: the ratios of BChl c derivatives esterified with 8-bromo-1-octanol and 10-bromo-1-decanol were 11.3% and 12.2% at the concentrations of 300 and 150 μM, respectively. These indicate that ω-chloro-1-alkanols can be incorporated into bacteriochlorophyllide c more than ω-bromo-1-alkanols in the BChl c biosynthetic pathway. The homolog compositions of the novel BChl c derivatives possessing a halogen atom were analogous to those of coexisting natural BChl c esterified with farnesol. These results demonstrate unique properties of BChl c synthase, BchK, which can utilize unnatural substrates containing halogen in the BChl c biosynthesis of Cba. tepidum.

  3. Catalytic Conversion of Short-Chain Alcohols on Atomically Dispersed Au and Pd Supported on Nanoscale Metal Oxides

    NASA Astrophysics Data System (ADS)

    Wang, Chongyang

    With the development of technologies for cellulosic biomass conversion to fuels and chemicals, bio-alcohols are among the main alternative feedstocks to fossil fuels. The research pursued in my thesis was the investigation of gold and palladium as catalysts for the application of short aliphatic alcohols to hydrogen generation and value-added chemicals production. Specifically, selective methanol steam reforming and non-oxidative ethanol dehydrogenation to hydrogen and acetaldehyde were investigated in this thesis work. A major aim of the thesis was to develop atomically efficient catalysts with tuned surface chemistry for the desired reactions, using suitable synthesis methods. Methanol steam reforming (SRM) for hydrogen production has recently been investigated on gold catalysts to overcome the drawbacks of copper catalysts (deactivation, pyrophoricity). Previous work at Tufts University has shown that both CeO2 and ZnO are suitable supports for gold. In this thesis, nanoscale composite oxides ZnZrOx were prepared by a carbon hard-template method, which resulted in homogeneous distribution of Zn species in the matrix of ZrO2. Tunable surface chemistry of ZnZrO x was demonstrated by varying the Zn/Zr ratio to suppress the strong Lewis acidity of ZrO2, which leads to undesired production of CO through methanol decomposition. With atomic dispersion of gold, Au/ZnZrO x catalyzes the SRM reaction exclusively via the methanol self-coupling pathway up to 375°C. The activity of Au/ZnZrOx catalysts was compared to Au/TiO2, which is another catalyst system demonstrating atomic dispersion of gold. Similarity in the apparent activation energy of SRM on all the supported gold catalysts studied in this thesis and in the literature further confirms the same single-site Au-Ox-MO centers as active sites for SRM with indirect effects of the supports exploited. With this fundamental understanding of gold-catalyzed C1 alcohol reforming, the Au/ZnZrOx catalyst was evaluated for the

  4. Electrospun regenerated cellulose nanofibrous membranes surface-grafted with polymer chains/brushes via the atom transfer radical polymerization method for catalase immobilization.

    PubMed

    Feng, Quan; Hou, Dayin; Zhao, Yong; Xu, Tao; Menkhaus, Todd J; Fong, Hao

    2014-12-10

    In this study, an electrospun regenerated cellulose (RC) nanofibrous membrane with fiber diameters of ∼200-400 nm was prepared first; subsequently, 2-hydroxyethyl methacrylate (HEMA), 2-dimethylaminoethyl methacrylate (DMAEMA), and acrylic acid (AA) were selected as the monomers for surface grafting of polymer chains/brushes via the atom transfer radical polymerization (ATRP) method. Thereafter, four nanofibrous membranes (i.e., RC, RC-poly(HEMA), RC-poly(DMAEMA), and RC-poly(AA)) were explored as innovative supports for immobilization of an enzyme of bovine liver catalase (CAT). The amount/capacity, activity, stability, and reusability of immobilized catalase were evaluated, and the kinetic parameters (Vmax and Km) for immobilized and free catalase were determined. The results indicated that the respective amounts/capacities of immobilized catalase on RC-poly(HEMA) and RC-poly(DMAEMA) nanofibrous membranes reached 78 ± 3.5 and 67 ± 2.7 mg g(-1), which were considerably higher than the previously reported values. Meanwhile, compared to that of free CAT (i.e., 18 days), the half-life periods of RC-CAT, RC-poly(HEMA)-CAT, RC-poly(DMAEMA)-CAT, and RC-poly(AA)-CAT were 49, 58, 56, and 60 days, respectively, indicating that the storage stability of immobilized catalase was also significantly improved. Furthermore, the immobilized catalase exhibited substantially higher resistance to temperature variation (tested from 5 to 70 °C) and lower degree of sensitivity to pH value (tested from 4.0 and 10.0) than the free catalase. In particular, according to the kinetic parameters of Vmax and Km, the nanofibrous membranes of RC-poly(HEMA) (i.e., 5102 μmol mg(-1) min(-1) and 44.89 mM) and RC-poly(DMAEMA) (i.e., 4651 μmol mg(-1) min(-1) and 46.98 mM) had the most satisfactory biocompatibility with immobilized catalase. It was therefore concluded that the electrospun RC nanofibrous membranes surface-grafted with 3-dimensional nanolayers of polymer chains/brushes would be

  5. Electrospun regenerated cellulose nanofibrous membranes surface-grafted with polymer chains/brushes via the atom transfer radical polymerization method for catalase immobilization.

    PubMed

    Feng, Quan; Hou, Dayin; Zhao, Yong; Xu, Tao; Menkhaus, Todd J; Fong, Hao

    2014-12-10

    In this study, an electrospun regenerated cellulose (RC) nanofibrous membrane with fiber diameters of ∼200-400 nm was prepared first; subsequently, 2-hydroxyethyl methacrylate (HEMA), 2-dimethylaminoethyl methacrylate (DMAEMA), and acrylic acid (AA) were selected as the monomers for surface grafting of polymer chains/brushes via the atom transfer radical polymerization (ATRP) method. Thereafter, four nanofibrous membranes (i.e., RC, RC-poly(HEMA), RC-poly(DMAEMA), and RC-poly(AA)) were explored as innovative supports for immobilization of an enzyme of bovine liver catalase (CAT). The amount/capacity, activity, stability, and reusability of immobilized catalase were evaluated, and the kinetic parameters (Vmax and Km) for immobilized and free catalase were determined. The results indicated that the respective amounts/capacities of immobilized catalase on RC-poly(HEMA) and RC-poly(DMAEMA) nanofibrous membranes reached 78 ± 3.5 and 67 ± 2.7 mg g(-1), which were considerably higher than the previously reported values. Meanwhile, compared to that of free CAT (i.e., 18 days), the half-life periods of RC-CAT, RC-poly(HEMA)-CAT, RC-poly(DMAEMA)-CAT, and RC-poly(AA)-CAT were 49, 58, 56, and 60 days, respectively, indicating that the storage stability of immobilized catalase was also significantly improved. Furthermore, the immobilized catalase exhibited substantially higher resistance to temperature variation (tested from 5 to 70 °C) and lower degree of sensitivity to pH value (tested from 4.0 and 10.0) than the free catalase. In particular, according to the kinetic parameters of Vmax and Km, the nanofibrous membranes of RC-poly(HEMA) (i.e., 5102 μmol mg(-1) min(-1) and 44.89 mM) and RC-poly(DMAEMA) (i.e., 4651 μmol mg(-1) min(-1) and 46.98 mM) had the most satisfactory biocompatibility with immobilized catalase. It was therefore concluded that the electrospun RC nanofibrous membranes surface-grafted with 3-dimensional nanolayers of polymer chains/brushes would be

  6. Probing the conformation and 2D-distribution of pyrene-terminated redox-labeled poly(ethylene glycol) chains end-adsorbed on HOPG using cyclic voltammetry and atomic force electrochemical microscopy.

    PubMed

    Anne, Agnès; Bahri, Mohamed Ali; Chovin, Arnaud; Demaille, Christophe; Taofifenua, Cécilia

    2014-03-14

    The present paper aims at illustrating how end-attachment of water-soluble flexible chains bearing a terminal functional group onto graphene-like surfaces has to be carefully tuned to ensure the proper positioning of the functional moiety with respect to the anchoring surface. The model experimental system considered here consists of a layer of poly(ethylene glycol) (PEG) chains, bearing an adsorbing pyrene foot and a ferrocene (Fc) redox functional head, self-assembled onto highly oriented pyrolytic graphite (HOPG). Cyclic voltammetry is used to accurately measure the chain coverage and gain insights into the microenvironment experienced by the Fc heads. Molecule-touching atomic force electrochemical microscopy (Mt/AFM-SECM) is used to simultaneously probe the chain conformation and the position of the Fc heads within the layer, and also to map the 2D-distribution of the chains over the surface. This multiscale electrochemical approach allows us to show that whereas Fc-PEG-pyrene readily self-assembles to form extremely homogeneous layers, the strongly hydrophobic nature of graphite planes results in a complex coverage-dependent structure of the PEG layer due to the interaction of the ferrocene label with the HOPG surface. It is shown that, even though pyrene is known to adsorb particularly strongly onto HOPG, the more weakly adsorbing terminal ferrocene can also act as the chain anchoring moiety especially at low coverage. However we show that beyond a critical coverage value the Fc-PEG-pyrene chains adopt an ideal "foot-on" end-attached conformation allowing the Fc head to explore a volume away from the surface solely limited by the PEG chain elasticity.

  7. Significant melting point depression of two-dimensional folded-chain crystals of isotactic poly(methyl methacrylate)s observed by high-resolution in situ atomic force microscopy.

    PubMed

    Takanashi, Yuma; Kumaki, Jiro

    2013-05-01

    The properties of polymer ultrathin films are a subject of intense study from both practical and academic viewpoints. Previously, we found that upon compression, an isotactic poly(methyl methacrylate) (it-PMMA) Langmuir monolayer crystallized to form a two-dimensional (2D) folded-chain crystal, and the molecular image of the crystal with chain folding and tie chains was clearly visualized by atomic force microscopy (AFM). In the present study, the melting behaviors of the it-PMMA 2D crystals were successfully observed in situ by high-temperature AFM at the molecular lever for the first time. The chain-chain distances (~1.2 nm) of the crystals were clearly resolved even at temperatures close to the melting temperatures (Tm) of the 2D crystals. We found that the Tm of the 2D crystals was at most 90 °C lower than the bulk crystals. The Tm depression strongly depended on the molecular weight, while the molecular weight dependence of the bulk Tm was negligible in the molecular weight regime studied. The Tm depression also depended on the substrates, a slightly larger depression being observed on a sapphire substrate compared to that on a mica. The large Tm depressions of the 2D crystals could not be explained by a simple Thomson-Gibbs argument, theoretical developments are necessary to understand the melting of the 2D crystals.

  8. Inulin crystal initiation via a glucose-fructose cross-link of adjacent polymer chains: atomic force microscopy and static molecular modelling.

    PubMed

    Cooper, Peter D; Rajapaksha, K Harinda; Barclay, Thomas G; Ginic-Markovic, Milena; Gerson, Andrea R; Petrovsky, Nikolai

    2015-03-01

    Semi-crystalline microparticles of inulin (MPI) have clinical utility as potent human vaccine adjuvants but their relevant surface structure and crystal assembly remain undefined. We show inulin crystal surfaces to resemble multi-layered, discoid radial spherulites resulting from very rapid formation of complex tertiary structures, implying directed crystal initiation. Physical and in silico molecular modelling of unit cells confirm steric feasibility of initiation by hydrogen-bonded cross-linking of terminal glucose to a fructose of another chain, mimicking bonding in sucrose crystals. A strong, chelate-like dual H-bond is proposed to compel the known antiparallel alignment of inulin chains. Such cross-linking would require one extra fructose per chain in the native inulin crystal, as observed. Completion of five H-bonded internal ring-domains would 'lock in' each new 6-fructose structural unit of each antiparallel helix pair to create a new isoform. All known properties of inulin isoforms follow readily from these concepts.

  9. Inulin crystal initiation via a glucose-fructose cross-link of adjacent polymer chains: atomic force microscopy and static molecular modelling

    PubMed Central

    Cooper, Peter D.; Rajapaksha, K. Harinda; Barclay, Thomas G.; Ginic-Markovic, Milena; Gerson, Andrea R.; Petrovsky, Nikolai

    2014-01-01

    Semi-crystalline microparticles of inulin (MPI) have clinical utility as potent human vaccine adjuvants but their relevant surface structure and crystal assembly remain undefined. We show inulin crystal surfaces to resemble multi-layered, discoid radial spherulites resulting from very rapid formation of complex tertiary structures, implying directed crystal initiation. Physical and in silico molecular modelling of unit cells confirm steric feasibility of initiation by hydrogen-bonded cross-linking of terminal glucose to a fructose of another chain, mimicking bonding in sucrose crystals. A strong, chelate-like dual H-bond is proposed to compel the known antiparallel alignment of inulin chains. Such cross-linking would require one extra fructose per chain in the native inulin crystal, as observed. Completion of five H-bonded internal ring-domains would ‘lock in’ each new 6-fructose structural unit of each antiparallel helix pair to create a new isoform. All known properties of inulin isoforms follow readily from these concepts. PMID:25498723

  10. Inulin crystal initiation via a glucose-fructose cross-link of adjacent polymer chains: atomic force microscopy and static molecular modelling.

    PubMed

    Cooper, Peter D; Rajapaksha, K Harinda; Barclay, Thomas G; Ginic-Markovic, Milena; Gerson, Andrea R; Petrovsky, Nikolai

    2015-03-01

    Semi-crystalline microparticles of inulin (MPI) have clinical utility as potent human vaccine adjuvants but their relevant surface structure and crystal assembly remain undefined. We show inulin crystal surfaces to resemble multi-layered, discoid radial spherulites resulting from very rapid formation of complex tertiary structures, implying directed crystal initiation. Physical and in silico molecular modelling of unit cells confirm steric feasibility of initiation by hydrogen-bonded cross-linking of terminal glucose to a fructose of another chain, mimicking bonding in sucrose crystals. A strong, chelate-like dual H-bond is proposed to compel the known antiparallel alignment of inulin chains. Such cross-linking would require one extra fructose per chain in the native inulin crystal, as observed. Completion of five H-bonded internal ring-domains would 'lock in' each new 6-fructose structural unit of each antiparallel helix pair to create a new isoform. All known properties of inulin isoforms follow readily from these concepts. PMID:25498723

  11. Quaternary ammonium room-temperature ionic liquid including an oxygen atom in side chain/lithium salt binary electrolytes: ab initio molecular orbital calculations of interactions between ions.

    PubMed

    Tsuzuki, Seiji; Hayamizu, Kikuko; Seki, Shiro; Ohno, Yasutaka; Kobayashi, Yo; Miyashiro, Hajime

    2008-08-14

    Interactions of the lithium bis(trifluoromethylsulfonyl)amide (LiTFSA) complex with N, N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium (DEME), 1-ethyl-3-methylimidazolium (EMIM) cations, neutral diethylether (DEE), and the DEMETFSA complex were studied by ab initio molecular orbital calculations. An interaction energy potential calculated for the DEME cation with the LiTFSA complex has a minimum when the Li atom has contact with the oxygen atom of DEME cation, while potentials for the EMIM cation with the LiTFSA complex are always repulsive. The MP2/6-311G**//HF/6-311G** level interaction energy calculated for the DEME cation with the LiTFSA complex was -18.4 kcal/mol. The interaction energy for the neutral DEE with the LiTFSA complex was larger (-21.1 kcal/mol). The interaction energy for the DEMETFSA complex with LiTFSA complex is greater (-23.2 kcal/mol). The electrostatic and induction interactions are the major source of the attraction in the two systems. The substantial attraction between the DEME cation and the LiTFSA complex suggests that the interaction between the Li cation and the oxygen atom of DEME cation plays important roles in determining the mobility of the Li cation in DEME-based room temperature ionic liquids.

  12. Increased frequency of CD4-8-T cells bearing T-cell receptor alpha beta chains in peripheral blood of atomic bomb survivors exposed to high doses.

    PubMed

    Kusunoki, Y; Kyoizumi, S; Hirai, Y; Fujita, S; Akiyama, M

    1994-07-01

    A rare T-cell subpopulation, CD4-8- alpha beta T cells, may be differentiated through a pathway (or pathways) different from the pathway(s) of conventional CD4+ or CD8+ T cells. In the present study, the frequencies of CD4-8-T cells in peripheral-blood alpha beta T cells in 409 atomic bomb survivors (160 estimated to have been exposed to 1.5 Gy or more and 249 controls) were determined to investigate late effects of radiation on the composition of human T-cell subpopulations. The frequency of CD4-8- alpha beta T-cell decreased significantly with the subject's age and was higher in females than males. A significant increase in the frequency was found in the survivors exposed to more than 1.5 Gy, suggesting that the previous radiation exposure altered differentiation and development of T cells.

  13. Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method.

    PubMed

    Rebolini, Elisa; Izsák, Róbert; Reine, Simen Sommerfelt; Helgaker, Trygve; Pedersen, Thomas Bondo

    2016-08-01

    We compare the performance of three approximate methods for speeding up evaluation of the exchange contribution in Hartree-Fock and hybrid Kohn-Sham calculations: the chain-of-spheres algorithm (COSX; Neese , F. Chem. Phys. 2008 , 356 , 98 - 109 ), the pair-atomic resolution-of-identity method (PARI-K; Merlot , P. J. Comput. Chem. 2013 , 34 , 1486 - 1496 ), and the auxiliary density matrix method (ADMM; Guidon , M. J. Chem. Theory Comput. 2010 , 6 , 2348 - 2364 ). Both the efficiency relative to that of a conventional linear-scaling algorithm and the accuracy of total, atomization, and orbital energies are compared for a subset containing 25 of the 200 molecules in the Rx200 set using double-, triple-, and quadruple-ζ basis sets. The accuracy of relative energies is further compared for small alkane conformers (ACONF test set) and Diels-Alder reactions (DARC test set). Overall, we find that the COSX method provides good accuracy for orbital energies as well as total and relative energies, and the method delivers a satisfactory speedup. The PARI-K and in particular ADMM algorithms require further development and optimization to fully exploit their indisputable potential.

  14. Advances in single chain technology.

    PubMed

    Gonzalez-Burgos, Marina; Latorre-Sanchez, Alejandro; Pomposo, José A

    2015-10-01

    The recent ability to manipulate and visualize single atoms at atomic level has given rise to modern bottom-up nanotechnology. Similar exquisite degree of control at the individual polymeric chain level for producing functional soft nanoentities is expected to become a reality in the next few years through the full development of so-called "single chain technology". Ultra-small unimolecular soft nano-objects endowed with useful, autonomous and smart functions are the expected, long-term valuable output of single chain technology. This review covers the recent advances in single chain technology for the construction of soft nano-objects via chain compaction, with an emphasis in dynamic, letter-shaped and compositionally unsymmetrical single rings, complex multi-ring systems, single chain nanoparticles, tadpoles, dumbbells and hairpins, as well as the potential end-use applications of individual soft nano-objects endowed with useful functions in catalysis, sensing, drug delivery and other uses. PMID:26505056

  15. Advances in single chain technology.

    PubMed

    Gonzalez-Burgos, Marina; Latorre-Sanchez, Alejandro; Pomposo, José A

    2015-10-01

    The recent ability to manipulate and visualize single atoms at atomic level has given rise to modern bottom-up nanotechnology. Similar exquisite degree of control at the individual polymeric chain level for producing functional soft nanoentities is expected to become a reality in the next few years through the full development of so-called "single chain technology". Ultra-small unimolecular soft nano-objects endowed with useful, autonomous and smart functions are the expected, long-term valuable output of single chain technology. This review covers the recent advances in single chain technology for the construction of soft nano-objects via chain compaction, with an emphasis in dynamic, letter-shaped and compositionally unsymmetrical single rings, complex multi-ring systems, single chain nanoparticles, tadpoles, dumbbells and hairpins, as well as the potential end-use applications of individual soft nano-objects endowed with useful functions in catalysis, sensing, drug delivery and other uses.

  16. Investigation of Humidity Dependent Surface Morphology and Proton Conduction in Multi-Acid Side Chain Membranes by Conductive Probe Atomic Force Microscopy.

    PubMed

    Economou, Nicholas J; Barnes, Austin M; Wheat, Andrew J; Schaberg, Mark S; Hamrock, Steven J; Buratto, Steven K

    2015-11-01

    In this report, we employ phase-contrast tapping mode and conductive probe atomic force microscopy (cp-AFM) as tools to investigate the nanoscale morphology and proton conductance of a 3M perfluoro-imide acid (PFIA) membrane (625 EW) over a large range of relative humidity (3-95% RH). As a point of comparison, we also investigate 3M perfluorosulfonic acid (PFSA) (825 EW) and Nafion 212. With AFM, we assess the membrane's water retention and mechanical stability at low RH and high RH, respectively. Cp-AFM allows us to spatially resolve the hydrophilic and electrochemically active domains under a similar set of conditions and observe directly the ties between membrane morphology and proton conductance. From our data, we are able to correlate the improved water retention indicated by the size of the hydrophilic domains with the proton conductance in the PFIA membrane at elevated temperature and compare the result with that observed for the PFSA and Nafion. At high RH conditions, we see evidence of a nearly continuous hydrophilic phase, which indicates a high degree of swelling. PMID:26439098

  17. Falling chains

    NASA Astrophysics Data System (ADS)

    Wong, Chun Wa; Yasui, Kosuke

    2006-06-01

    The one-dimensional fall of a folded chain with one end suspended from a rigid support and a chain falling from a resting heap on a table is studied. Because their Lagrangians contain no explicit time dependence, the falling chains are conservative systems. Their equations of motion are shown to contain a term that enforces energy conservation when masses are transferred between subchains. We show that Cayley's 1857 energy nonconserving solution for a chain falling from a resting heap is incorrect because it neglects the energy gained when a link leaves a subchain. The maximum chain tension measured by Calkin and March for the falling folded chain is given a simple if rough interpretation. Other aspects of the falling folded chain are briefly discussed.

  18. Comparison of united-atom potentials for the simulation of vapor-liquid equilibria and interfacial properties of long-chain n-alkanes up to n-C100.

    PubMed

    Müller, Erich A; Mejía, Andrés

    2011-11-10

    Canonical ensemble molecular dynamics (MD) simulations are reported which compute both the vapor-liquid equilibrium properties (vapor pressure and liquid and vapor densities) and the interfacial properties (density profiles, interfacial tensions, entropy and enthalpy of surface formation) of four long-chained n-alkanes: n-decane (n-C(10)), n-eicosane (n-C(20)), n-hexacontane (n-C(60)), and n-decacontane (n-C(100)). Three of the most commonly employed united-atom (UA) force fields for alkanes (SKS: Smit, B.; Karaborni, S.; Siepmann, J. I. J. Chem. Phys. 1995,102, 2126-2140; J. Chem. Phys. 1998,109, 352; NERD: Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905-9911; and TraPPE: Martin M. G.; Siepmann, J. I. J. Phys. Chem. B1998, 102, 2569-2577.) are critically appraised. The computed results have been compared to the available experimental data and those fitted using the square gradient theory (SGT). In the latter approach, the Lennard-Jones chain equation of state (EoS), appropriately parametrized for long hydrocarbons, is used to model the homogeneous bulk phase Helmholtz energy. The MD results for phase equilibria of n-decane and n-eicosane exhibit sensible agreement both to the experimental data and EoS correlation for all potentials tested, with the TraPPE potential showing the lowest deviations. However, as the molecular chain increases to n-hexacontane and n-decacontane, the reliability of the UA potentials decreases, showing notorious subpredictions of both saturated liquid density and vapor pressure. Based on the recommended data and EoS results for the heaviest hydrocarbons, it is possible to attest, that in this extreme, the TraPPE potential shows the lowest liquid density deviations. The low absolute values of the vapor pressure preclude the discrimination among the three UA potentials studied. On the other hand, interfacial properties are very sensitive to the type of UA potential thus allowing a differentiation of the

  19. Electron transfer and multi-atom abstraction reactions between atomic metal anions and NO, NO2 and SO2

    NASA Astrophysics Data System (ADS)

    Butson, J. M.; Curtis, S.; Mayer, P. M.

    2016-05-01

    The atomic metal anions Fe-, Cs-, Cu- and Ag- were reacted with NO, NO2 and SO2 to form intact NO-, NO2- and SO2- with no fragmentation. Yields for the molecular anions ranged from 4 to 97% and were found to correlate to the exothermicity of the electron transfer process. Sequential oxygen atom extraction was found to take place between the metal anions and NO and NO2. Reactions between NO2 and Fe- resulted in FeO-, FeO2- and FeO3- while reactions of Cu- with NO2 resulted in CuO- and CuO2-. Reactions of Cu- and Ag- with NO resulted in CuO- and AgO- respectively.

  20. Chain Gang

    NASA Technical Reports Server (NTRS)

    2006-01-01

    6 August 2006 This Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) image shows a chain of clustered and battered craters. These were formed by secondary impact. That is, somewhere to the south (beyond the bottom of this image), a large impact crater formed. When this occurred, material ejected from the crater was thrown tens to hundreds of kilometers away. This material then impacted the martian surface, forming clusters and chains of smaller craters.

    Location near: 15.8oN, 35.6oW Image width: 3 km (1.9 mi) Illumination from: upper left Season: Northern Spring

  1. Atomic polarizabilities

    SciTech Connect

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  2. The high-bias stability of monatomic chains

    NASA Astrophysics Data System (ADS)

    Smit, R. H. M.; Untiedt, C.; van Ruitenbeek, J. M.

    2004-07-01

    For the metals Au, Pt and Ir it is possible to form freely suspended monatomic chains between bulk electrodes. The atomic chains sustain very large current densities, but finally fail at high bias. We investigate the breaking mechanism, that involves current-induced heating of the atomic wires and electromigration forces. We find good agreement of the observations for Au based on models due to Todorov and co-workers. The high-bias breaking of atomic chains for Pt can also be described by the models, although here the parameters have not been obtained independently. In the limit of long chains the breaking voltage decreases inversely proportional to the length.

  3. Anisotropic Transport of Electrons in a Novel FET Channel with Chains of InGaAs Nano-Islands Embedded along Quasi-Periodic Multi-Atomic Steps on Vicinal (111)B GaAs

    SciTech Connect

    Akiyama, Y.; Kawazu, T.; Noda, T.; Sakaki, H.

    2010-01-04

    We have studied electron transport in n-AlGaAs/GaAs heterojunction FET channels, in which chains of InGaAs nano-islands are embedded along quasi-periodic steps. By using two samples, conductance G{sub para}(V{sub g}) parallel to the steps and G{sub perp}(V{sub g}) perpendicular to them were measured at 80 K as functions of gate voltage V{sub g}. At sufficiently high V{sub g}, G{sub para} at 80 K is several times as high as G{sub perp}, which manifests the anisotropic two-dimensional transport of electrons. When V{sub g} is reduced to -0.7 V, G{sub perp} almost vanishes, while {sub Gpara} stays sizable unless V{sub g} is set below -0.8 V. These results indicate that 'inter-chain' barriers play stronger roles than 'intra-chain' barriers.

  4. Oxygen atom density and thermal energy control in an electric-oxygen iodine laser

    NASA Astrophysics Data System (ADS)

    Benavides, G. F.; Palla, A. D.; Zimmerman, J. W.; Woodard, B. S.; Carroll, D. L.; Solomon, W. C.

    2014-02-01

    Experiments[1] with Electric Oxygen-Iodine Laser (ElectricOIL) heat exchanger technology have demonstrated improved control of oxygen atom density and thermal energy, with minimal quenching of O2(a1Δ), and increasing small signal gain from 0.26% cm-1 to 0.30% cm-1. Heat exchanger technological improvements were achieved through both experimental and modeling studies, including estimation of O2(a1Δ) surface quenching coefficients for select ElectricOIL materials downstream of a radio-frequency discharge-driven singlet oxygen generator. Estimation of O2(a1Δ) quenching coefficients is differentiated from previous studies by inclusion of oxygen atoms, historically scrubbed using HgO[2-4] or AgO[5]. High-fidelity, time-dependent and steady-state simulations are presented using the new BLAZE-VI multi-physics simulation suite[6] and compared to data.

  5. Realization of a Strained Atomic Wire Superlattice.

    PubMed

    Song, Inkyung; Goh, Jung Suk; Lee, Sung-Hoon; Jung, Sung Won; Shin, Jin Sung; Yamane, Hiroyuki; Kosugi, Nobuhiro; Yeom, Han Woong

    2015-11-24

    A superlattice of strained Au-Si atomic wires is successfully fabricated on a Si surface. Au atoms are known to incorporate into the stepped Si(111) surface to form a Au-Si atomic wire array with both one-dimensional (1D) metallic and antiferromagnetic atomic chains. At a reduced density of Au, we find a regular array of Au-Si wires in alternation with pristine Si nanoterraces. Pristine Si nanoterraces impose a strain on the neighboring Au-Si wires, which modifies both the band structure of metallic chains and the magnetic property of spin chains. This is an ultimate 1D version of a strained-layer superlattice of semiconductors, defining a direction toward the fine engineering of self-assembled atomic-scale wires. PMID:26446292

  6. Atomic supersymmetry

    NASA Technical Reports Server (NTRS)

    Kostelecky, V. Alan

    1993-01-01

    Atomic supersymmetry is a quantum-mechanical supersymmetry connecting the properties of different atoms and ions. A short description of some established results in the subject are provided and a few recent developments are discussed including the extension to parabolic coordinates and the calculation of Stark maps using supersymmetry-based models.

  7. Atomic Calligraphy

    NASA Astrophysics Data System (ADS)

    Imboden, Matthias; Pardo, Flavio; Bolle, Cristian; Han, Han; Tareen, Ammar; Chang, Jackson; Christopher, Jason; Corman, Benjamin; Bishop, David

    2013-03-01

    Here we present a MEMS based method to fabricate devices with a small number of atoms. In standard semiconductor fabrication, a large amount of material is deposited, after which etching removes what is not wanted. This technique breaks down for structures that approach the single atom limit, as it is inconceivable to etch away all but one atom. What is needed is a bottom up method with single or near single atom precision. We demonstrate a MEMS device that enables nanometer position controlled deposition of gold atoms. A digitally driven plate is swept as a flux of gold atoms passes through an aperture. Appling voltages on four comb capacitors connected to the central plate by tethers enable nanometer lateral precision in the xy plane over 15x15 sq. microns. Typical MEMS structures have manufacturing resolutions on the order of a micron. Using a FIB it is possible to mill apertures as small as 10 nm in diameter. Assuming a low incident atomic flux, as well as an integrated MEMS based shutter with microsecond response time, it becomes possible to deposit single atoms. Due to their small size and low power consumption, such nano-printers can be mounted directly in a cryogenic system at ultrahigh vacuum to deposit clean quench condensed metallic structures.

  8. Tunneling magnetoresistance of silicon chains

    NASA Astrophysics Data System (ADS)

    Matsuura, Yukihito

    2016-05-01

    The tunneling magnetoresistance (TMR) of a silicon chain sandwiched between nickel electrodes was examined by using first-principles density functional theory. The relative orientation of the magnetization in a parallel-alignment (PA) configuration of two nickel electrodes enhanced the current with a bias less than 0.4 V compared with that in an antiparallel-alignment configuration. Consequently, the silicon chain-nickel electrodes yielded good TMR characteristics. In addition, there was polarized spin current in the PA configuration. The spin polarization of sulfur atoms functioning as a linking bridge between the chain and nickel electrode played an important role in the magnetic effects of the electric current. Moreover, the hybridization of the sulfur 3p orbital and σ-conjugated silicon 3p orbital contributed to increasing the total current.

  9. Kinetic Atom.

    ERIC Educational Resources Information Center

    Wilson, David B.

    1981-01-01

    Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)

  10. Acting Atoms.

    ERIC Educational Resources Information Center

    Farin, Susan Archie

    1997-01-01

    Describes a fun game in which students act as electrons, protons, and neutrons. This activity is designed to help students develop a concrete understanding of the abstract concept of atomic structure. (DKM)

  11. Formation of atom wires on vicinal silicon.

    PubMed

    González, C; Snijders, P C; Ortega, J; Pérez, R; Flores, F; Rogge, S; Weitering, H H

    2004-09-17

    The feasibility of creating atomic wires on vicinal silicon surfaces via pseudomorphic step-edge decoration has been analyzed for the case of Ga on Si(112). Scanning tunneling microscopy and density functional theory calculations indicate the formation of Ga zigzag chains intersected by quasiperiodic vacancy lines or "misfit dislocations." This structure strikes a balance between the system's drive towards chemical passivation and its need for strain relaxation in the atom chains. Spatially fluctuating disorder, intrinsic to the reconstruction, originates from the two symmetry-degenerate orientations of the zigzag chains on vicinal Si.

  12. Reactivity and Catalytic Activity of Hydrogen Atom Chemisorbed Silver Clusters.

    PubMed

    Manzoor, Dar; Pal, Sourav

    2015-06-18

    Metal clusters of silver have attracted recent interest of researchers as a result of their potential in different catalytic applications and low cost. However, due to the completely filled d orbital and very high first ionization potential of the silver atom, the silver-based catalysts interact very weakly with the reacting molecules. In the current work, density functional theory calculations were carried out to investigate the effect of hydrogen atom chemisorption on the reactivity and catalytic properties of inert silver clusters. Our results affirm that the hydrogen atom chemisorption leads to enhancement in the binding energy of the adsorbed O2 molecule on the inert silver clusters. The increase in the binding energy is also characterized by the decrease in the Ag-O and increase in the O-O bond lengths in the case of the AgnH silver clusters. Pertinent to the increase in the O-O bond length, a significant red shift in the O-O stretching frequency is also noted in the case of the AgnH silver clusters. Moreover, the hydrogen atom chemisorbed silver clusters show low reaction barriers and high heat of formation of the final products for the environmentally important CO oxidation reaction as compared to the parent catalytically inactive clusters. The obtained results were compared with those of the corresponding gold and hydrogen atom chemisorbed gold clusters obtained at the same level of theory. It is expected the current computational study will provide key insights for future advances in the design of efficient nanosilver-based catalysts through the adsorption of a small atom or a ligand.

  13. Atomic research

    NASA Technical Reports Server (NTRS)

    Hadaway, James B.; Connatser, Robert; Cothren, Bobby; Johnson, R. B.

    1993-01-01

    Work performed by the University of Alabama in Huntsville's (UAH) Center for Applied Optics (CAO) entitled Atomic Research is documented. Atomic oxygen (AO) effects on materials have long been a critical concern in designing spacecraft to withstand exposure to the Low Earth Orbit (LEO) environment. The objective of this research effort was to provide technical expertise in the design of instrumentation and experimental techniques for analyzing materials exposed to atomic oxygen in accelerated testing at NASA/MSFC. Such testing was required to answer fundamental questions concerning Space Station Freedom (SSF) candidate materials and materials exposed to atomic oxygen aboard the Long-Duration Exposure Facility (LDEF). The primary UAH task was to provide technical design, review, and analysis to MSFC in the development of a state-of-the-art 5eV atomic oxygen beam facility required to simulate the RAM-induced low earth orbit (LEO) AO environment. This development was to be accomplished primarily at NASA/MSFC. In support of this task, contamination effects and ultraviolet (UV) simulation testing was also to be carried out using NASA/MSFC facilities. Any materials analysis of LDEF samples was to be accomplished at UAH.

  14. Actuated atomizer

    NASA Technical Reports Server (NTRS)

    Tilton, Charles (Inventor); Weiler, Jeff (Inventor); Palmer, Randall (Inventor); Appel, Philip (Inventor)

    2008-01-01

    An actuated atomizer is adapted for spray cooling or other applications wherein a well-developed, homogeneous and generally conical spray mist is required. The actuated atomizer includes an outer shell formed by an inner ring; an outer ring; an actuator insert and a cap. A nozzle framework is positioned within the actuator insert. A base of the nozzle framework defines swirl inlets, a swirl chamber and a swirl chamber. A nozzle insert defines a center inlet and feed ports. A spool is positioned within the coil housing, and carries the coil windings having a number of turns calculated to result in a magnetic field of sufficient strength to overcome the bias of the spring. A plunger moves in response to the magnetic field of the windings. A stop prevents the pintle from being withdrawn excessively. A pintle, positioned by the plunger, moves between first and second positions. In the first position, the head of the pintle blocks the discharge passage of the nozzle framework, thereby preventing the atomizer from discharging fluid. In the second position, the pintle is withdrawn from the swirl chamber, allowing the atomizer to release atomized fluid. A spring biases the pintle to block the discharge passage. The strength of the spring is overcome, however, by the magnetic field created by the windings positioned on the spool, which withdraws the plunger into the spool and further compresses the spring.

  15. Atom Interferometry

    SciTech Connect

    Kasevich, Mark

    2008-05-08

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton's constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gyroscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be used to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  16. Atom Interferometry

    SciTech Connect

    Mark Kasevich

    2008-05-07

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton’s constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gryoscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be sued to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  17. Atom Interferometry

    ScienceCinema

    Mark Kasevich

    2016-07-12

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton’s constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gryoscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be sued to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  18. Nuclear structure notes on element 115 decay chains

    SciTech Connect

    Rudolph, D. Sarmiento, L. G.; Forsberg, U.

    2015-10-15

    Hitherto collected data on more than hundred α-decay chains stemming from element 115 are combined to probe some aspects of the underlying nuclear structure of the heaviest atomic nuclei yet created in the laboratory.

  19. Correlating structure, conductance, and mechanics of silver atomic-scale contacts.

    PubMed

    Aradhya, Sriharsha V; Frei, Michael; Halbritter, András; Venkataraman, Latha

    2013-04-23

    We measure simultaneously force and conductance of Ag metal point-contacts under ambient conditions at room temperature. We observe the formation of contacts with a conductance close to 1 G0, the quantum of conductance, which can be attributed to a single-atom contact, similar to those formed by Au. We also find two additional conductance features at ∼0.4 G0 and ∼1.3 G0, which have been previously ascribed to contacts with oxygen contaminations. Here, using a conductance cross-correlation technique, we distinguish three different atomic-scale structural motifs and analyze their rupture forces and stiffness. Our results allow us to assign the ∼0.4 G0 conductance feature to an Ag-O-Ag contact and the ∼1.3 G0 feature to an Ag-Ag single-atom contact with an oxygen atom in parallel. Utilizing complementary information from force and conductance, we thus demonstrate the correlation of conductance with the structural evolution at the atomic scale.

  20. Atomic rivals

    SciTech Connect

    Goldschmidt, B.

    1990-01-01

    This book is a memoir of rivalries among the Allies over the bomb, by a participant and observer. Nuclear proliferation began in the uneasy wartime collaboration of the United States, England, Canada, and Free France to produce the atom bomb. Through the changes of history, a young French chemist had a role in almost every act of this international drama. This memoir is based on Goldschmidt's own recollections, interviews with other leading figures, and 3,000 pages of newly declassified documents in Allied archives. From his own start as Marie Curie's lab assistant, Goldschmidt's career was closely intertwined with Frances complicated rise to membership in the nuclear club. As a refugee from the Nazis, he became part of the wartime nuclear energy project in Canada and found himself the only French scientist to work (although briefly) on the American atom bomb project.

  1. Atomic arias

    NASA Astrophysics Data System (ADS)

    Crease, Robert P.

    2009-01-01

    The American composer John Adams uses opera to dramatize controversial current events. His 1987 work Nixon in China was about the landmark meeting in 1972 between US President Richard Nixon and Chairman Mao Zedong of China; The Death of Klinghoffer (1991) was a musical re-enactment of an incident in 1985 when Palestinian terrorists kidnapped and murdered a wheelchair-bound Jewish tourist on a cruise ship. Adams's latest opera, Doctor Atomic, is also tied to a controversial event: the first atomic-bomb test in Alamogordo, New Mexico, on 16 June 1945. The opera premièred in San Francisco in 2005, had a highly publicized debut at the Metropolitan Opera in New York in 2008, and will have another debut on 25 February - with essentially the same cast - at the English National Opera in London.

  2. Influence of side chain configuration on anti-inflammatory analgesic and anti-pyretic properties of 4-biphenylyl alkanoic acids.

    PubMed

    Tenconi, F; Barzaghi, F; Riva, M; Meli, A

    1976-04-01

    A study on the influence of the number of carbon atoms in the side chain as well as side chain configuration on some pharmacologic properties of 4-biphenylyl alkanoic acids is presented. Unlike the chemical structure dependent anti-inflammatory properties, mild analgesic and anti-pyretic properties were neither dependent upon number of carbon atoms nor side chain configuration. PMID:939325

  3. Atomic physics

    SciTech Connect

    Livingston, A.E.; Kukla, K.; Cheng, S.

    1995-08-01

    In a collaboration with the Atomic Physics group at Argonne and the University of Toledo, the Atomic Physics group at the University of Notre Dame is measuring the fine structure transition energies in highly-charged lithium-like and helium-like ions using beam-foil spectroscopy. Precise measurements of 2s-2p transition energies in simple (few-electron) atomic systems provide stringent tests of several classes of current atomic- structure calculations. Analyses of measurements in helium-like Ar{sup 16+} have been completed, and the results submitted for publication. A current goal is to measure the 1s2s{sup 3}S{sub 1} - 1s2p{sup 3}P{sub 0} transition wavelength in helium-like Ni{sup 26+}. Measurements of the 1s2s{sup 2}S{sub 1/2} - 1s2p{sup 2}P{sub 1/2,3/2} transition wavelengths in lithium-like Kr{sup 33+} is planned. Wavelength and lifetime measurements in copper-like U{sup 63+} are also expected to be initiated. The group is also participating in measurements of forbidden transitions in helium-like ions. A measurement of the lifetime of the 1s2s{sup 3}S{sub 1} state in Kr{sup 34+} was published recently. In a collaboration including P. Mokler of GSI, Darmstadt, measurements have been made of the spectral distribution of the 2E1 decay continuum in helium-like Kr{sup 34+}. Initial results have been reported and further measurements are planned.

  4. 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.

  5. o-, m-, and p-Pyridyl isomer effects on construction of 1D loop-and-chains: Silver(I) coordination polymers with Y-type tridentate ligands

    NASA Astrophysics Data System (ADS)

    Kim, Jeong Gyun; Cho, Yoonjung; Lee, Haeri; Lee, Young-A.; Jung, Ok-Sang

    2016-10-01

    Self-assembly of silver(I) hexafluorophosphate with unique Y-type tridentate ligands (2,6-bis[(2-picolinoyloxy-5-methylphenyl)methyl]-p-tolylpicolinate (o-L), 2-nicotinoyloxy- (m-L), and 2-isonicotinoyloxy- (p-L)) produces single crystals consisting of 1D loop-and-chain coordination polymers of [Ag(o-L)](PF6)·Me2CO·CHCl3, [Ag(m-L)](PF6)·Me2CO, and [Ag3(p-L)2](PF6)3·2H2O·2C2H5OH·4CH2Cl2 with quite different trigonal prismatic, trigonal, and linear silver(I) coordination geometry, respectively. Coordinating ability of the three ligands for AgPF6 is in the order of p-L > o-L > m-L. The solvate molecules of [Ag(o-L)](PF6)·Me2CO·CHCl3 can be removed, and be replaced reversibly in the order of acetone ≫ chloroform ≈ dichloromethane ≫ benzene, without destruction of its skeleton.

  6. Laser amplifier chain

    DOEpatents

    Hackel, R.P.

    1992-10-20

    A laser amplifier chain has a plurality of laser amplifiers arranged in a chain to sequentially amplify a low-power signal beam to produce a significantly higher-power output beam. Overall efficiency of such a chain is improved if high-gain, low efficiency amplifiers are placed on the upstream side of the chain where only a very small fraction of the total pumped power is received by the chain and low-gain, high-efficiency amplifiers are placed on the downstream side where a majority of pumping energy is received by the chain. 6 figs.

  7. Laser amplifier chain

    DOEpatents

    Hackel, Richard P.

    1992-01-01

    A laser amplifier chain has a plurality of laser amplifiers arranged in a chain to sequentially amplify a low-power signal beam to produce a significantly higher-power output beam. Overall efficiency of such a chain is improved if high-gain, low efficiency amplifiers are placed on the upstream side of the chain where only a very small fraction of the total pumped power is received by the chain and low-gain, high-efficiency amplifiers are placed on the downstream side where a majority of pumping energy is received by the chain.

  8. Structural, morphological and optical properties of Ag-AgO thin films with the effect of increasing film thickness and annealing temperature

    NASA Astrophysics Data System (ADS)

    Pal, Anil Kumar; Bharathi Mohan, D.

    2015-10-01

    Ag films of thickness ranging from 5 to 60 nm were deposited by thermal evaporation technique followed by air annealing process with temperature varying from 50 to 250 °C. Morphological properties such as particle size, shape, surface roughness and number particles density were studied by atomic force microscope (AFM). The structural transition from quasi-amorphous to nanocrystalline to crystalline upon increasing film thickness and annealing temperature were studied. Ag films with smallest particle size and surface roughness were achieved up to film thickness of 7 nm. The possibility of surface oxidation of Ag on both as deposited and annealed films was studied through Raman mapping by using confocal Raman spectroscopy. Ag film was X-ray amorphous even after annealing process up to the film thickness of 7 nm and above which the crystallinity reached maximum at 250 °C. The surface plasmon resonance (SPR) with a symmetric line shape due to dipole-dipole interactions was found to be very strong for film thickness of 5 nm at 100 °C, attributed to the formation of smaller Ag NPs size of ∼22 nm with least size distribution and higher particles number density of ∼1625 μm-2 in a self-organized fashion. With an increase of film thickness and annealing temperature, an asymmetric broad absorption arose due to increase in damping of collective electron oscillation on bulky NPs. Theoretical absorption spectra were simulated using extended Maxwell garnet method showing a decent agreement with experimental data. The real and imaginary parts of dielectric constants were determined and plotted for different film thicknesses of as deposited Ag films. Even though the film is oxidized at the surface level, it still can be used for plasmonic sensor applications however the film thickness should be approximately 7 nm for the enhanced result.

  9. Atom Skimmers and Atom Lasers Utilizing Them

    NASA Technical Reports Server (NTRS)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  10. Viewing minerals, atom by atom

    NASA Astrophysics Data System (ADS)

    Maggs, William Ward

    With state-of-the-art technology supported by scissors and bungy cords, Earth scientists are beginning to look at mineral surfaces and mineral-fluid interactions on an atomic scale.The instrument that can provide such a detailed view is the scanning tunneling microscope (STM), which made a great theoretical and practical splash when it was introduced in 1981 by Gerd Binnig and Heinrich Rohrer, physicists at IBM's laboratory in Zurich. They won a Nobel Prize in Physics for their work 5 years later.

  11. Structure of Human Ferritin L Chain

    SciTech Connect

    Wang,Z.; Li, C.; Ellenburg, M.; Soistman, E.; Ruble, J.; Wright, B.; Ho, J.; Carter, D.

    2006-01-01

    Ferritin is the major iron-storage protein present in all cells. It generally contains 24 subunits, with different ratios of heavy chain (H) to light chain (L), in the shape of a hollow sphere hosting up to 4500 ferric Fe atoms inside. H-rich ferritins catalyze the oxidation of iron(II), while L-rich ferritins promote the nucleation and storage of iron(III). Several X-ray structures have been determined, including those of L-chain ferritins from horse spleen (HoSF), recombinant L-chain ferritins from horse (HoLF), mouse (MoLF) and bullfrog (BfLF) as well as recombinant human H-chain ferritin (HuHF). Here, structures have been determined of two crystal forms of recombinant human L-chain ferritin (HuLF) obtained from native and perdeuterated proteins. The structures show a cluster of acidic residues at the ferrihydrite nucleation site and at the iron channel along the threefold axis. An ordered Cd{sup 2+} structure is observed within the iron channel, offering further insight into the route and mechanism of iron transport into the capsid. The loop between helices D and E, which is disordered in many other L-chain structures, is clearly visible in these two structures. The crystals generated from perdeuterated HuLF will be used for neutron diffraction studies.

  12. Atomic magnetometer

    DOEpatents

    Schwindt, Peter; Johnson, Cort N.

    2012-07-03

    An atomic magnetometer is disclosed which uses a pump light beam at a D1 or D2 transition of an alkali metal vapor to magnetically polarize the vapor in a heated cell, and a probe light beam at a different D2 or D1 transition to sense the magnetic field via a polarization rotation of the probe light beam. The pump and probe light beams are both directed along substantially the same optical path through an optical waveplate and through the heated cell to an optical filter which blocks the pump light beam while transmitting the probe light beam to one or more photodetectors which generate electrical signals to sense the magnetic field. The optical waveplate functions as a quarter waveplate to circularly polarize the pump light beam, and as a half waveplate to maintain the probe light beam linearly polarized.

  13. X-ray structure determination of new monomers to establish their polymerizability: copolymerization of two tetrasubstituted electrophilic olefins with electron-rich styrenes giving polymers with an average 1. 25 functional groups per chain carbon atom. [Tetramethyl ethylenetetracarboxylate and dimethyl dicyanofumate; gamma radiation

    SciTech Connect

    Hall, H.K. Jr.; Reineke, K.E.; Ried, J.H.; Sentman, R.C.; Miller, D.

    1982-02-01

    X-ray crystal structure determination for two tetrasubstituted electrophilic olefins, tetramethyl ethylenetetracarboxylate TMET and dimethyl dicyanofumarate DDCF, revealed two fundamentally different molecular structures. TMET is a nonplanar molecule that possesses two opposite ester groups planar and the others above and below the molecular plane. In contrast, DDCF is a molecule for which both ester groups lie in the plane of the double bond and nitrile groups. DDCF underwent thermal spontaneous copolymerization with electron-rich styrenes to give 1:1 alternating copolymers in moderate yields and molecular weights. These copolymers, which result from the first copolymerization of a tetrasubstituted olefin, possess an average functionality of 1.25 per chain carbon atom. Polymerization is made possible by low steric hindrance and the high delocalization in the propagating radical. The yields were limited by competing cycloaddition reaction. The corresponding diethyl ester also copolymerized, but not so well. Neither electrophilic olefin homopolymerized under ..gamma..-irradiation. TMET did not copolymerize at all when treated under identical conditions.

  14. Crater chains on Mercury

    NASA Astrophysics Data System (ADS)

    Shevchenko, V.; Skobeleva, T.

    After discovery of disruption comet Shoemaker-Levy 9 into fragment train before it's collision with Jupiter there was proposed that linear crater chains on the large satellites of Jupiter and on the Moon are impact scars of past tidally disrupted comets.It's known that radar images have revealed the possible presence of water ice deposits in polar regions of Mercury. Impacts by a few large comets seem to provide the best explanation for both the amount and cleanliness of the ice deposits on Mercury because they have a larger volatile content that others external sources, for example, asteroid. A number of crater chains on the surface of Mercury are most likely the impact tracks of "fragment trains" of comets tidally disrupted by Sun or by Mercury and are not secondary craters. Mariner 10 image set (the three Mariner 10 flybys in 1974-1975) was used to recognize the crater chains these did not associate with secondary crater ejecta from observed impact structures. As example, it can be shown such crater chain located near crater Imhotep and crater Ibsen (The Kuiper Quadrangle of Mercury). Resolution of the Mariner 10 image is about 0.54 km/pixel. The crater chain is about 50 km long. It was found a similar crater chain inside large crater Sophocles (The Tolstoj Quadrangle of Mercury). The image resolution is about 1.46 km/pixel. The chain about 50 km long is located in northen part of the crater. Image resolution limits possibility to examine the form of craters strongly. It seems the craters in chains have roughly flat floor and smooth form. Most chain craters are approximately circular. It was examined many images from the Mariner 10 set and there were identified a total 15 crater chains and were unable to link any of these directly to any specific large crater associated with ejecta deposits. Chain craters are remarkably aligned. All distinguished crater chains are superposed on preexisting formations. A total of 127 craters were identified in the 15 recognized

  15. Dye laser chain for laser isotope separation

    NASA Astrophysics Data System (ADS)

    Doizi, Denis; Jaraudias, Jean; Pochon, E.; Salvetat, G.

    1993-05-01

    Uranium enrichment by laser isotope separation uses a three step operation which requires four visible wavelengths to boost an individual U235 isotope from a low lying atomic energy level to an autoionizing state. The visible wavelengths are delivered by dye lasers pumped by copper vapor lasers (CVL). In this particular talk, a single dye chain consisting of a master oscillator and amplifier stages will be described and some of its performance given.

  16. MEANS FOR PRODUCING PLUTONIUM CHAIN REACTIONS

    DOEpatents

    Wigner, E.P.; Weinberg, A.M.

    1961-01-24

    A neutronic reactor is described with an active portion capable of operating at an energy level of 0.5 to 1000 ev comprising discrete bodies of Pu/ sup 239/ disposed in a body of water which contains not more than 5 molecules of water to one atom of plutonium, the total amount of Pu/sup 239/ being sufficient to sustain a chain reaction. (auth)

  17. Observation of Individual Fluorine Atoms from Highly Oriented Poly(Tetrafluoroethylene) Films by Atomic Force Microscopy

    NASA Technical Reports Server (NTRS)

    Lee, J. A.

    2000-01-01

    Direct observation of the film thickness, molecular structure, and individual fluorine atoms from highly oriented poly(tetrafluoroethylene) (PTFE) films were achieved using atomic force microscopy (AFM). A thin PTFE film is mechanically deposited onto a smooth glass substrate at specific temperatures by a friction-transfer technique. Atomic resolution images of these films show that the chain-like helical structures of the PTFE macromolecules are aligned parallel to each other with an intermolecular spacing of 5.72 A, and individual fluorine atoms are clearly observed along these twisted molecular chains with an interatomic spacing of 2.75 A. Furthermore, the first direct AFM measurements for the radius of the fluorine-helix, and of the carbon-helix in sub-angstrom scale are reported as 1.7 and 0.54 A respectively.

  18. Observation of Individual Fluorine Atom from Highly Oriented Poly (tetrafluoroethylene) Films by Atomic Force Microscopy

    NASA Technical Reports Server (NTRS)

    Lee, Jonathan A.,; Paley, Mark S.

    1999-01-01

    Direct observation of the film thickness, molecular structure and individual fluorine atoms from highly oriented poly(tetrafluoroethylene) (PTFE) films were achieved using atomic force microscopy (AFM). A thin PTFE film is mechanically deposited onto a smooth glass substrate at specific temperatures by a friction transfer technique. Atomic resolution images of these films show that the chain-like helical structures of the PTFE macromolecules are aligned parallel to each other with an intermolecular spacing of 5.72 A, and individual fluorine atoms are clearly observed along these twisted molecular chains with an interatomic spacing of 2.75 A. Furthermore, the first direct AFM measurements for the radius of the fluorine-helix, and of the carbon-helix in sub-angstrom scale are reported as 1.70 A and 0.54 A respectively.

  19. The atomic orbitals of the topological atom.

    PubMed

    Ramos-Cordoba, Eloy; Salvador, Pedro; Mayer, István

    2013-06-01

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure.

  20. "Bohr's Atomic Model."

    ERIC Educational Resources Information Center

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  1. Magnetic conveyor belt for transporting and merging trapped atom clouds.

    PubMed

    Hänsel, W; Reichel, J; Hommelhoff, P; Hänsch, T W

    2001-01-22

    We demonstrate an integrated magnetic device which transports cold atoms near a surface with very high positioning accuracy. Time-dependent currents in a lithographic conductor pattern create a moving chain of potential wells; atoms are transported in these wells while remaining confined in all three dimensions. We achieve mean fluxes up to 10(6) s(-1) with a negligible heating rate. An extension of this device allows merging of atom clouds by unification of two Ioffe-Pritchard potentials. The unification, which we demonstrate experimentally, can be performed without loss of phase space density. This novel, all-magnetic atom manipulation offers exciting perspectives, such as trapped-atom interferometry.

  2. Chain entanglements. I. Theory

    NASA Astrophysics Data System (ADS)

    Fixman, Marshall

    1988-09-01

    A model of concentrated polymer solution dynamics is described. The forces in a linear generalized Langevin equation for the motion of a probe chain are derived on the assumption that all relaxation of the forces is due to motion of the surrounding matrix. Vicinal chain displacements are classified as viscoelastic deformation, reptation, and minor residual fluctuations. The latter provide a torsional relaxation of the primitive path that minimizes the significance of transverse forces on the probe chain. All displacements of vicinal segments are assumed proportional to the forces that they exert on the probe chain. In response to an external force, the displacement of the probe chain relative to a laboratory frame is increased by viscoelastic deformation of the matrix, but reptative diffusion relative to the deforming matrix is slowed down. The net effect on translational diffusion is negligible if the probe and vicinal chains have the same chain length N, but the friction constant for reptative motion is increased by a factor N1-xs. xs=1/2 if Gaussian conformational statistics applies during the disengagement process, while xs =0.6 if excluded volume statistics applies. The translational friction constant is βp ˜N2, as in reptation theory, but the viscosity is η˜N4-xs . The persistence of entanglements during the translational diffusion of the probe chain across many radii of gyration is rationalized pictorially in terms of correlated reptative motion of the probe and vicinal chains.

  3. Atomic Energy Basics, Understanding the Atom Series.

    ERIC Educational Resources Information Center

    Atomic Energy Commission, Oak Ridge, TN. Div. of Technical Information.

    This booklet is part of the "Understanding the Atom Series," though it is a later edition and not included in the original set of 51 booklets. A basic survey of the principles of nuclear energy and most important applications are provided. These major topics are examined: matter has molecules and atoms, the atom has electrons, the nucleus,…

  4. Chain Reaction Polymerization.

    ERIC Educational Resources Information Center

    McGrath, James E.

    1981-01-01

    The salient features and importance of chain-reaction polymerization are discussed, including such topics as the thermodynamics of polymerization, free-radical polymerization kinetics, radical polymerization processes, copolymers, and free-radical chain, anionic, cationic, coordination, and ring-opening polymerizations. (JN)

  5. Critical Chain Exercises

    ERIC Educational Resources Information Center

    Doyle, John Kevin

    2010-01-01

    Critical Chains project management focuses on holding buffers at the project level vs. task level, and managing buffers as a project resource. A number of studies have shown that Critical Chain project management can significantly improve organizational schedule fidelity (i.e., improve the proportion of projects delivered on time) and reduce…

  6. Synthesis of conjugated polymers containing gallium atoms and evaluation of conjugation through four-coordinate gallium atoms.

    PubMed

    Matsumoto, Takuya; Onishi, Yoshinobu; Tanaka, Kazuo; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Chujo, Yoshiki

    2014-12-25

    The synthesis and analysis of the electronic states of the main-chain type-organogallium polymers are presented. We synthesized the polymers containing four-coordinate gallium atoms by organometal coupling reactions. The synthesized polymers showed good solubility in common organic solvents and enough stability for measuring a series of properties under ambient conditions. In the UV-vis absorption spectra, the electronic interaction through four-coordinate gallium atoms was suggested from the peak shifts of the polymer compared to the model compounds. Theoretical calculation of these molecules supports the extended electronic interaction through the polymer main-chain involving gallium atoms.

  7. Ultracold-Atom Accelerometers

    NASA Technical Reports Server (NTRS)

    Noever, David A.

    1995-01-01

    Proposed class of accelerometers and related motion sensors based on use of ultracold atoms as inertial components of motion transducers. Ultracold atoms supplant spring-and-mass components of older accelerometers. As used here, "ultracold atoms" means atoms with kinetic energies equivalent to temperatures equal to or less than 20 mK. Acclerometers essentially frictionless. Primary advantage high sensitivity.

  8. Neutral atom traps.

    SciTech Connect

    Pack, Michael Vern

    2008-12-01

    This report describes progress in designing a neutral atom trap capable of trapping sub millikelvin atom in a magnetic trap and shuttling the atoms across the atom chip from a collection area to an optical cavity. The numerical simulation and atom chip design are discussed. Also, discussed are preliminary calculations of quantum noise sources in Kerr nonlinear optics measurements based on electromagnetically induced transparency. These types of measurements may be important for quantum nondemolition measurements at the few photon limit.

  9. New mooring chain designs

    SciTech Connect

    Canada, L.; Vicinay, J.; Sanz, A.; Lopez, E.

    1996-12-31

    The present work introduces the readers to the developments the high technology offshore chain industry has carried out in recent years, in an effort to offer products that meet the needs of petroleum exploration and production. In this manner the industry can continue to regard chain as a fundamental element in its moorings system, whether for projects with a 25 year life, or projects at depths of over 1,000 meters, or in such severe environments as those faced in the Sub-Arctic. Data are presented on Studless Chain and VGW or Variable Geometry and Weight chain. These will allow engineers designers to forget the needs for chains to be circumscribed to rigid guidelines of geometry or dimensions. Instead they can design mooring systems specific for the particular situations they face. No longer shall chain have to meet geometric standardization derived from the middle of the 19th century while meeting the requirements of the 2nd half of the 20th century.

  10. Selected spectroscopic results on element 115 decay chains

    SciTech Connect

    Rudolph, D.; Forsberg, U.; Golubev, P.; Sarmiento, L. G.; Yakushev, A.; Andersson, L. -L.; Di Nitto, A.; Düllmann, Ch. E.; Gates, J. M.; Gregorich, K. E.; Gross, C. J.; Herzberg, R. -D.; Heßberger, F. P.; Khuyagbaatar, J.; Kratz, J. V.; Rykaczewski, K.; Schädel, M.; Åberg, S.; Ackermann, D.; Block, M.; Brand, H.; Carlsson, B. G.; Cox, D.; Derkx, X.; Eberhardt, K.; Even, J.; Fahlander, C.; Gerl, J.; Jäger, E.; Kindler, B.; Krier, J.; Kojouharov, I.; Kurz, N.; Lommel, B.; Mistry, A.; Mokry, C.; Nitsche, H.; Omtvedt, J. P.; Papadakis, P.; Ragnarsson, I.; Runke, J.; Schaffner, H.; Schausten, B.; Thörle-Pospiech, P.; Torres, T.; Traut, T.; Trautmann, N.; Türler, A.; Ward, A.; Ward, D. E.; Wiehl, N.

    2014-08-24

    We observed thirty correlated α-decay chains in an experiment studying the fusion-evaporation reaction 48Ca + 243Am at the GSI Helmholtzzentrum fur Schwerionenforschung. The decay characteristics of the majority of these 30 chains are consistent with previous observations and interpretations of such chains to originate from isotopes of element Z = 115. High-resolution α-photon coincidence spectroscopy in conjunction with comprehensive Monte-Carlo simulations allow to propose excitation schemes of atomic nuclei of the heaviest elements, thereby probing nuclear structure models near the 'Island of Stability' with unprecedented experimental precision.

  11. Selected spectroscopic results on element 115 decay chains

    DOE PAGESBeta

    Rudolph, D.; Forsberg, U.; Golubev, P.; Sarmiento, L. G.; Yakushev, A.; Andersson, L. -L.; Di Nitto, A.; Düllmann, Ch. E.; Gates, J. M.; Gregorich, K. E.; et al

    2014-08-24

    We observed thirty correlated α-decay chains in an experiment studying the fusion-evaporation reaction 48Ca + 243Am at the GSI Helmholtzzentrum fur Schwerionenforschung. The decay characteristics of the majority of these 30 chains are consistent with previous observations and interpretations of such chains to originate from isotopes of element Z = 115. High-resolution α-photon coincidence spectroscopy in conjunction with comprehensive Monte-Carlo simulations allow to propose excitation schemes of atomic nuclei of the heaviest elements, thereby probing nuclear structure models near the 'Island of Stability' with unprecedented experimental precision.

  12. Quantum spin transistor with a Heisenberg spin chain

    NASA Astrophysics Data System (ADS)

    Marchukov, O. V.; Volosniev, A. G.; Valiente, M.; Petrosyan, D.; Zinner, N. T.

    2016-10-01

    Spin chains are paradigmatic systems for the studies of quantum phases and phase transitions, and for quantum information applications, including quantum computation and short-distance quantum communication. Here we propose and analyse a scheme for conditional state transfer in a Heisenberg XXZ spin chain which realizes a quantum spin transistor. In our scheme, the absence or presence of a control spin excitation in the central gate part of the spin chain results in either perfect transfer of an arbitrary state of a target spin between the weakly coupled input and output ports, or its complete blockade at the input port. We also discuss a possible proof-of-concept realization of the corresponding spin chain with a one-dimensional ensemble of cold atoms with strong contact interactions. Our scheme is generally applicable to various implementations of tunable spin chains, and it paves the way for the realization of integrated quantum logic elements.

  13. Quantum spin transistor with a Heisenberg spin chain

    PubMed Central

    Marchukov, O. V.; Volosniev, A. G.; Valiente, M.; Petrosyan, D.; Zinner, N. T.

    2016-01-01

    Spin chains are paradigmatic systems for the studies of quantum phases and phase transitions, and for quantum information applications, including quantum computation and short-distance quantum communication. Here we propose and analyse a scheme for conditional state transfer in a Heisenberg XXZ spin chain which realizes a quantum spin transistor. In our scheme, the absence or presence of a control spin excitation in the central gate part of the spin chain results in either perfect transfer of an arbitrary state of a target spin between the weakly coupled input and output ports, or its complete blockade at the input port. We also discuss a possible proof-of-concept realization of the corresponding spin chain with a one-dimensional ensemble of cold atoms with strong contact interactions. Our scheme is generally applicable to various implementations of tunable spin chains, and it paves the way for the realization of integrated quantum logic elements. PMID:27721438

  14. Atomic Particle Detection, Understanding the Atom Series.

    ERIC Educational Resources Information Center

    Hellman, Hal

    This booklet is one of the booklets in the "Understanding the Atom Series" published by the U. S. Atomic Energy Commission for high school science teachers and their students. The instruments used to detect both particles and electromagnetic radiation that emerge from the nucleus are described. The counters reviewed include ionization chambers,…

  15. Atomic Fuel, Understanding the Atom Series. Revised.

    ERIC Educational Resources Information Center

    Hogerton, John F.

    This publication is part of the "Understanding the Atom" series. Complete sets of the series are available free to teachers, schools, and public librarians who can make them available for reference or use by groups. Among the topics discussed are: What Atomic Fuel Is; The Odyssey of Uranium; Production of Uranium; Fabrication of Reactor Fuel…

  16. Smallest Nanoelectronic with Atomic Devices with Precise Structures

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige

    2000-01-01

    Since its invention in 1948, the transistor has revolutionized our everyday life - transistor radios and TV's appeared in the early 1960s, personal computers came into widespread use in the mid-1980s, and cellular phones, laptops, and palm-sized organizers dominated the 1990s. The electronics revolution is based upon transistor miniaturization; smaller transistors are faster, and denser circuitry has more functionality. Transistors in current generation chips are 0.25 micron or 250 nanometers in size, and the electronics industry has completed development of 0.18 micron transistors which will enter production within the next few years. Industry researchers are now working to reduce transistor size down to 0.13 micron - a thousandth of the width of a human hair. However, studies indicate that the miniaturization of silicon transistors will soon reach its limit. For further progress in microelectronics, scientists have turned to nanotechnology to advance the science. Rather than continuing to miniaturize transistors to a point where they become unreliable, nanotechnology offers the new approach of building devices on the atomic scale [see sidebar]. One vision for the next generation of miniature electronics is atomic chain electronics, where devices are composed of atoms aligned on top of a substrate surface in a regular pattern. The Atomic Chain Electronics Project (ACEP) - part of the Semiconductor Device Modeling and Nanotechnology group, Integrated Product Team at the NAS Facility has been developing the theory of understanding atomic chain devices, and the author's patent for atomic chain electronics is now pending.

  17. PHYSICS: Toward Atom Chips.

    PubMed

    Fortágh, József; Zimmermann, Claus

    2005-02-11

    As a novel approach for turning the peculiar features of quantum mechanics into practical devices, researchers are investigating the use of ultracold atomic clouds above microchips. Such "atom chips" may find use as sensitive probes for gravity, acceleration, rotation, and tiny magnetic forces. In their Perspective, Fortagh and Zimmermann discuss recent advances toward creating atom chips, in which current-carrying conductors in the chips create magnetic microtraps that confine the atomic clouds. Despite some intrinsic limits to the performance of atom chips, existing technologies are capable of producing atom chips, and many possibilities for their construction remain to be explored.

  18. Atom probe tomography

    SciTech Connect

    Miller, M.K.; Forbes, R.G.

    2009-06-15

    This introductory tutorial describes the technique of atom probe tomography for materials characterization at the atomic level. The evolution of the technique from the initial atom probe field ion microscope to today's state-of-the-art three dimensional atom probe is outlined. An introduction is presented on the basic physics behind the technique, the operation of the instrument, and the reconstruction of the three-dimensional data. The common methods for analyzing the three-dimensional atom probe data, including atom maps, isoconcentration surfaces, proximity histograms, maximum separation methods, and concentration frequency distributions, are described.

  19. Phasic Triplet Markov Chains.

    PubMed

    El Yazid Boudaren, Mohamed; Monfrini, Emmanuel; Pieczynski, Wojciech; Aïssani, Amar

    2014-11-01

    Hidden Markov chains have been shown to be inadequate for data modeling under some complex conditions. In this work, we address the problem of statistical modeling of phenomena involving two heterogeneous system states. Such phenomena may arise in biology or communications, among other fields. Namely, we consider that a sequence of meaningful words is to be searched within a whole observation that also contains arbitrary one-by-one symbols. Moreover, a word may be interrupted at some site to be carried on later. Applying plain hidden Markov chains to such data, while ignoring their specificity, yields unsatisfactory results. The Phasic triplet Markov chain, proposed in this paper, overcomes this difficulty by means of an auxiliary underlying process in accordance with the triplet Markov chains theory. Related Bayesian restoration techniques and parameters estimation procedures according to the new model are then described. Finally, to assess the performance of the proposed model against the conventional hidden Markov chain model, experiments are conducted on synthetic and real data. PMID:26353069

  20. Substrate Effects on Electronic Properties of Adatom Chains

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada; Saini, Subhash (Technical Monitor)

    1998-01-01

    About VI author/originator verification in form 1676: (1) There is no export controlled, confidential commercial information. (2) Regarding the patent, the technical field covered here is related to ARC-14246, 'Doping Method of Semiconducting Atomic Chains." Most results are covered by ARC-14246.

  1. Hybrid ion chains inside an optical cavity

    NASA Astrophysics Data System (ADS)

    Zhou, Zichao; Siverns, James; Quraishi, Qudsia

    2016-05-01

    Trapped ions remain a leading candidate for the implementation of large-scale quantum networks. These networks require nodes that can store and process quantum information as well as communicate with each other though photonic flying qubits. We propose to use hybrid ion chains of barium, for communication, and ytterbium, for quantum information processing. We report on progress in setting up a hybrid ion chain in a versatile four-blade trap using high numerical aperture collection optics. Although the visible photons produced from barium ions are more favorable as they are not suitable for long distance fiber communication. With this in mind, we intend to implement frequency conversion to overcome this issue. Also, with the view toward increasing the flying-qubit production rate, we propose a cavity-based system to enhance interactions between the ions and photons. The cavity axis is to be placed along the axial direction of the trap allowing a chain of multiple ions to interact with the cavity at the same time. With this configuration the atom-photon coupling strength can be improved by sqrt(N), where N is the number of ions. Experiments will focus on exploring the dynamics of hybrid ion chain, dual species quantum information processing, two-colour entanglement and phase gates assisted by the ion-cavity coupling are to be explored.

  2. Spatial Data Supply Chains

    NASA Astrophysics Data System (ADS)

    Varadharajulu, P.; Azeem Saqiq, M.; Yu, F.; McMeekin, D. A.; West, G.; Arnold, L.; Moncrieff, S.

    2015-06-01

    This paper describes current research into the supply of spatial data to the end user in as close to real time as possible via the World Wide Web. The Spatial Data Infrastructure paradigm has been discussed since the early 1990s. The concept has evolved significantly since then but has almost always examined data from the perspective of the supplier. It has been a supplier driven focus rather than a user driven focus. The current research being conducted is making a paradigm shift and looking at the supply of spatial data as a supply chain, similar to a manufacturing supply chain in which users play a significant part. A comprehensive consultation process took place within Australia and New Zealand incorporating a large number of stakeholders. Three research projects that have arisen from this consultation process are examining Spatial Data Supply Chains within Australia and New Zealand and are discussed within this paper.

  3. Chain inflation revisited

    SciTech Connect

    Chialva, Diego; Danielsson, Ulf H E-mail: ulf.danielsson@fysast.uu.se

    2008-10-15

    This paper represents an in-depth treatment of the chain inflation scenario. We fully determine the evolution of the universe in the model, the conditions necessary in order to have a successful inflationary period, and the matching with the observational results regarding the cosmological perturbations. We study in great detail, and in general, the dynamics of the background, as well as the mechanism of generation of the perturbations. We also find an explicit formula for the spectrum of adiabatic perturbations. Our results prove that chain inflation is a viable model for solving the horizon, entropy and flatness problems of standard cosmology and for generating the right amount of adiabatic cosmological perturbations. The results are radically different from those found in previous works on the subject. Finally, we argue that there is a natural way to embed chain inflation into flux compactified string theory. We discuss the details of the implementation and how to fit observations.

  4. Presenting the Bohr Atom.

    ERIC Educational Resources Information Center

    Haendler, Blanca L.

    1982-01-01

    Discusses the importance of teaching the Bohr atom at both freshman and advanced levels. Focuses on the development of Bohr's ideas, derivation of the energies of the stationary states, and the Bohr atom in the chemistry curriculum. (SK)

  5. Supply-Chain Optimization Template

    NASA Technical Reports Server (NTRS)

    Quiett, William F.; Sealing, Scott L.

    2009-01-01

    The Supply-Chain Optimization Template (SCOT) is an instructional guide for identifying, evaluating, and optimizing (including re-engineering) aerospace- oriented supply chains. The SCOT was derived from the Supply Chain Council s Supply-Chain Operations Reference (SCC SCOR) Model, which is more generic and more oriented toward achieving a competitive advantage in business.

  6. Atomizing nozzle and process

    DOEpatents

    Anderson, Iver E.; Figliola, Richard S.; Molnar, Holly M.

    1992-06-30

    High pressure atomizing nozzle includes a high pressure gas manifold having a divergent expansion chamber between a gas inlet and arcuate manifold segment to minimize standing shock wave patterns in the manifold and thereby improve filling of the manifold with high pressure gas for improved melt atomization. The atomizing nozzle is especially useful in atomizing rare earth-transition metal alloys to form fine powder particles wherein a majority of the powder particles exhibit particle sizes having near-optimum magnetic properties.

  7. Atoms in Action

    SciTech Connect

    2009-01-01

    This movie produced with Berkeley Lab's TEAM 0.5 microscope shows the growth of a hole and the atomic edge reconstruction in a graphene sheet. An electron beam focused to a spot on the sheet blows out the exposed carbon atoms to make the hole. The carbon atoms then reposition themselves to find a stable configuration. http://newscenter.lbl.gov/press-releases/2009/03/26/atoms-in-action/

  8. Atomizing nozzle and process

    DOEpatents

    Anderson, I.E.; Figliola, R.S.; Molnar, H.M.

    1993-07-20

    High pressure atomizing nozzle includes a high pressure gas manifold having a divergent expansion chamber between a gas inlet and arcuate manifold segment to minimize standing shock wave patterns in the manifold and thereby improve filling of the manifold with high pressure gas for improved melt atomization. The atomizing nozzle is especially useful in atomizing rare earth-transition metal alloys to form fine powder particles wherein a majority of the powder particles exhibit particle sizes having near-optimum magnetic properties.

  9. Freezing distributed entanglement in spin chains

    SciTech Connect

    D'Amico, Irene; Lovett, Brendon W.; Spiller, Timothy P.

    2007-09-15

    We show how to freeze distributed entanglement that has been created from the natural dynamics of spin chain systems. The technique that we propose simply requires single-qubit operations and isolates the entanglement in specific qubits at the ends of branches. Such frozen entanglement provides a useful resource, for example for teleportation or distributed quantum processing. The scheme can be applied to a wide range of systems--including actual spin systems and alternative qubit embodiments in strings of quantum dots, molecules, or atoms.

  10. Adaptive atom-optics in atom interferometry

    NASA Astrophysics Data System (ADS)

    Marable, M. L.; Savard, T. A.; Thomas, J. E.

    1997-02-01

    We suggest a general technique for creating virtual atom-optical elements which are adaptive. The shape and position of these elements is determined by the frequency distribution for optical fields which induce transitions in a high gradient potential. This adaptive method is demonstrated in an all-optical atom interferometer, by creating either a variable optical slit or a variable optical grating which is scanned across the atomic spatial patterns to measure the fringes. This method renders mechanical motion of the interferometer elements unnecessary.

  11. Atomic Spectra Database (ASD)

    National Institute of Standards and Technology Data Gateway

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  12. The Nature of Atoms.

    ERIC Educational Resources Information Center

    Holden, Alan

    This monograph was written for the purpose of presenting physics to college students who are not preparing for careers in physics. It deals with the nature of atoms, and treats the following topics: (1) the atomic hypothesis, (2) the chemical elements, (3) models of an atom, (4) a particle in a one-dimensional well, (5) a particle in a central…

  13. Images of Atoms.

    ERIC Educational Resources Information Center

    Wright, Tony

    2003-01-01

    Recommends using a simple image, such as the fuzzy atom ball to help students develop a useful understanding of the molecular world. Explains that the image helps students easily grasp ideas about atoms and molecules and leads naturally to more advanced ideas of atomic structure, chemical bonding, and quantum physics. (Author/NB)

  14. Topological superconductivity and anti-Shiba states in disordered chains of magnetic adatoms

    NASA Astrophysics Data System (ADS)

    Westström, Alex; Pöyhönen, Kim; Ojanen, Teemu

    2016-09-01

    Regular arrays of magnetic atoms on a superconductor provide a promising platform for topological superconductivity. In this work, we study the effects of disorder in these systems, focusing on vacancies realized by missing magnetic atoms. We develop approaches that allow treatment of ferromagnetic dense chains as well as long-range hopping ferromagnetic and helical Shiba chains at arbitrary subgap energies. Vacancies in magnetic chains play an analogous role to magnetic impurities in a clean s -wave superconductor. A single vacancy in a topological chain gives rise to a low-lying "anti-Shiba" state below the band edge of a regular magnetic chain. Proliferation of the anti-Shiba band formed by a finite density of hybridized vacancy states leads to deterioration of the topological phase, which exhibits unusual fragility in a particular parameter region in dilute chains. We also consider local fluctuation in the Shiba coupling and discuss how vacancy states could contribute to experimental verification of topological superconductivity.

  15. Supply chain quality.

    PubMed

    Feary, Simon

    2009-01-01

    As the development of complex manufacturing models and virtual companies become more prevalent in today's growing global markets, it is increasingly important to support the relationships between manufacturer and supplier. Utilising these relationships will ensure that supply chains operate more effectively and reduce costs, risks and time-to-market time frames, whilst maintaining product quality. PMID:20058652

  16. Supply chain management.

    PubMed

    Palevich, R F

    1999-02-01

    This article describes how Do It Best Corp. has used technology to improve its supply chain management. Among other topics it discusses the company's use of electronic data interchange, the Internet, electronic forecasting, and warehouse management systems to gain substantial savings and increase its competitiveness. PMID:10345634

  17. Breaking the Chains

    ERIC Educational Resources Information Center

    Stanistreet, Paul

    2007-01-01

    In 1792 more than 350,000 people in Britain signed a petition calling for an end to the slave trade. It was, writes historian Adam Hochschild in his book "Bury the Chains," "the first time in history that a large number of people became outraged, and stayed outraged for many years, over someone else's rights". In 1807--after 15 years of…

  18. Polymerase chain reaction system

    DOEpatents

    Benett, William J.; Richards, James B.; Stratton, Paul L.; Hadley, Dean R.; Milanovich, Fred P.; Belgrader, Phil; Meyer, Peter L.

    2004-03-02

    A portable polymerase chain reaction DNA amplification and detection system includes one or more chamber modules. Each module supports a duplex assay of a biological sample. Each module has two parallel interrogation ports with a linear optical system. The system is capable of being handheld.

  19. INTERACTING QUANTUM SPIN CHAINS

    SciTech Connect

    ZHELUDEV,A.

    2001-09-09

    A brief review of recent advances in neutron scattering studies of low-dimensional quantum magnets is followed by a particular example. The separation of single-particle and continuum states in the weakly-coupled S = l/2 chains system BaCu{sub 2}Si{sub 2}O{sub 7} is described in some detail.

  20. Heavy Chain Diseases

    MedlinePlus

    ... cells often prevents proper absorption of nutrients from food (malabsorption), resulting in severe diarrhea and weight loss. A rare form that affects the respiratory tract also exists. Blood tests are done when alpha heavy chain disease is suspected. Serum protein electrophoresis, measurement of ...

  1. Nodal-chain metals

    NASA Astrophysics Data System (ADS)

    Bzdušek, Tomáš; Wu, Quansheng; Rüegg, Andreas; Sigrist, Manfred; Soluyanov, Alexey A.

    2016-10-01

    The band theory of solids is arguably the most successful theory of condensed-matter physics, providing a description of the electronic energy levels in various materials. Electronic wavefunctions obtained from the band theory enable a topological characterization of metals for which the electronic spectrum may host robust, topologically protected, fermionic quasiparticles. Many of these quasiparticles are analogues of the elementary particles of the Standard Model, but others do not have a counterpart in relativistic high-energy theories. A complete list of possible quasiparticles in solids is lacking, even in the non-interacting case. Here we describe the possible existence of a hitherto unrecognized type of fermionic excitation in metals. This excitation forms a nodal chain—a chain of connected loops in momentum space—along which conduction and valence bands touch. We prove that the nodal chain is topologically distinct from previously reported excitations. We discuss the symmetry requirements for the appearance of this excitation and predict that it is realized in an existing material, iridium tetrafluoride (IrF4), as well as in other compounds of this class of materials. Using IrF4 as an example, we provide a discussion of the topological surface states associated with the nodal chain. We argue that the presence of the nodal-chain fermions will result in anomalous magnetotransport properties, distinct from those of materials exhibiting previously known excitations.

  2. Atwood's Heavy Chain

    ERIC Educational Resources Information Center

    Beeken, Paul

    2011-01-01

    While perusing various websites in search of a more challenging lab for my students, I came across a number of ideas where replacing the string in an Atwood's machine with a simple ball chain like the kind found in lamp pulls created an interesting system to investigate. The replacement of the string produced a nice nonuniform acceleration, but…

  3. [Ligase chain reaction (LCR)].

    PubMed

    Yamanishi, K; Yasuno, H

    1993-06-01

    Ligase chain reaction (LCR) is a ligation-mediated amplification technique of a target DNA sequence using oligonucleotides and thermostable ligase. LCR is useful for the detection of known DNA sequences and point mutations in a limited amount of DNA. We introduce the principle, development, and protocol of this simple and convenient technique for DNA analysis.

  4. Exploration Supply Chain Simulation

    NASA Technical Reports Server (NTRS)

    2008-01-01

    The Exploration Supply Chain Simulation project was chartered by the NASA Exploration Systems Mission Directorate to develop a software tool, with proper data, to quantitatively analyze supply chains for future program planning. This tool is a discrete-event simulation that uses the basic supply chain concepts of planning, sourcing, making, delivering, and returning. This supply chain perspective is combined with other discrete or continuous simulation factors. Discrete resource events (such as launch or delivery reviews) are represented as organizational functional units. Continuous resources (such as civil service or contractor program functions) are defined as enabling functional units. Concepts of fixed and variable costs are included in the model to allow the discrete events to interact with cost calculations. The definition file is intrinsic to the model, but a blank start can be initiated at any time. The current definition file is an Orion Ares I crew launch vehicle. Parameters stretch from Kennedy Space Center across and into other program entities (Michaud Assembly Facility, Aliant Techsystems, Stennis Space Center, Johnson Space Center, etc.) though these will only gain detail as the file continues to evolve. The Orion Ares I file definition in the tool continues to evolve, and analysis from this tool is expected in 2008. This is the first application of such business-driven modeling to a NASA/government-- aerospace contractor endeavor.

  5. Enumeration of Ring–Chain Tautomers Based on SMIRKS Rules

    PubMed Central

    2015-01-01

    A compound exhibits (prototropic) tautomerism if it can be represented by two or more structures that are related by a formal intramolecular movement of a hydrogen atom from one heavy atom position to another. When the movement of the proton is accompanied by the opening or closing of a ring it is called ring–chain tautomerism. This type of tautomerism is well observed in carbohydrates, but it also occurs in other molecules such as warfarin. In this work, we present an approach that allows for the generation of all ring–chain tautomers of a given chemical structure. Based on Baldwin’s Rules estimating the likelihood of ring closure reactions to occur, we have defined a set of transform rules covering the majority of ring–chain tautomerism cases. The rules automatically detect substructures in a given compound that can undergo a ring–chain tautomeric transformation. Each transformation is encoded in SMIRKS line notation. All work was implemented in the chemoinformatics toolkit CACTVS. We report on the application of our ring–chain tautomerism rules to a large database of commercially available screening samples in order to identify ring–chain tautomers. PMID:25158156

  6. Enumeration of ring-chain tautomers based on SMIRKS rules.

    PubMed

    Guasch, Laura; Sitzmann, Markus; Nicklaus, Marc C

    2014-09-22

    A compound exhibits (prototropic) tautomerism if it can be represented by two or more structures that are related by a formal intramolecular movement of a hydrogen atom from one heavy atom position to another. When the movement of the proton is accompanied by the opening or closing of a ring it is called ring-chain tautomerism. This type of tautomerism is well observed in carbohydrates, but it also occurs in other molecules such as warfarin. In this work, we present an approach that allows for the generation of all ring-chain tautomers of a given chemical structure. Based on Baldwin's Rules estimating the likelihood of ring closure reactions to occur, we have defined a set of transform rules covering the majority of ring-chain tautomerism cases. The rules automatically detect substructures in a given compound that can undergo a ring-chain tautomeric transformation. Each transformation is encoded in SMIRKS line notation. All work was implemented in the chemoinformatics toolkit CACTVS. We report on the application of our ring-chain tautomerism rules to a large database of commercially available screening samples in order to identify ring-chain tautomers.

  7. Single atom electrochemical and atomic analytics

    NASA Astrophysics Data System (ADS)

    Vasudevan, Rama

    In the past decade, advances in electron and scanning-probe based microscopies have led to a wealth of imaging and spectroscopic data with atomic resolution, yielding substantial insight into local physics and chemistry in a diverse range of systems such as oxide catalysts, multiferroics, manganites, and 2D materials. However, typical analysis of atomically resolved images is limited, despite the fact that image intensities and distortions of the atoms from their idealized positions contain unique information on the physical and chemical properties inherent to the system. Here, we present approaches to data mine atomically resolved images in oxides, specifically in the hole-doped manganite La5/8Ca3/8MnO3, on epitaxial films studied by in-situ scanning tunnelling microscopy (STM). Through application of bias to the STM tip, atomic-scale electrochemistry is demonstrated on the manganite surface. STM images are then further analyzed through a suite of algorithms including 2D autocorrelations, sliding window Fourier transforms, and others, and can be combined with basic thermodynamic modelling to reveal relevant physical and chemical descriptors including segregation energies, existence and strength of atomic-scale diffusion barriers, surface energies and sub-surface chemical species identification. These approaches promise to provide tremendous insights from atomically resolved functional imaging, can provide relevant thermodynamic parameters, and auger well for use with first-principles calculations to yield quantitative atomic-level chemical identification and structure-property relations. This research was sponsored by the Division of Materials Sciences and Engineering, BES, DOE. Research was conducted at the Center for Nanophase Materials Sciences, which also provided support and is a DOE Office of Science User Facility.

  8. Multilevel Atomic Coherent States and Atomic Holomorphic Representation

    NASA Technical Reports Server (NTRS)

    Cao, Chang-Qi; Haake, Fritz

    1996-01-01

    The notion of atomic coherent states is extended to the case of multilevel atom collective. Based on atomic coherent states, a holomorphic representation for atom collective states and operators is defined. An example is given to illustrate its application.

  9. Controlled selforganization of atom vacancies in monatomic gallium layers

    SciTech Connect

    Snijders, Paul C; Moon, Eun Ju; Gonzalez, C.; Ortega, J.; Flores, F.; Weitering, Harm H

    2007-01-01

    Ga adsorption on the Si(112) surface results in the formation of pseudomorphic Ga atom chains. Compressive strain in these atom chains is relieved via creation of adatom vacancies and their selforganization into meandering vacancy lines. The average spacing between these line defects can be controlled, within limits, by adjusting the chemical potential of the Ga adatoms. We derive a lattice model that quantitatively connects density functional theory (DFT) calculations for perfectly ordered structures with the fluctuating disorder seen in experiment and the experimental control parameter. This hybrid approach of lattice modeling and DFT can be applied to other examples of line defects in heteroepitaxy.

  10. Syntheses of protoporphyrin-IX derivatives bearing extended propionate side-chains.

    PubMed

    Holmes, Robert T; Lu, Jianming; Mwakwari, Celinah; Smith, Kevin M

    2009-05-29

    In order to investigate the relationship between depth within membranes of singlet oxygen generation and effectiveness of photodynamic therapy of tumors, analogs of protoporphyrin-IX 1 bearing five 4 and seven 5 carbon atoms (in place of the 3-carbon atom chain in 1) were synthesized from monopyrrole precursors.

  11. Syntheses of protoporphyrin-IX derivatives bearing extended propionate side-chains.

    PubMed

    Holmes, Robert T; Lu, Jianming; Mwakwari, Celinah; Smith, Kevin M

    2009-05-29

    In order to investigate the relationship between depth within membranes of singlet oxygen generation and effectiveness of photodynamic therapy of tumors, analogs of protoporphyrin-IX 1 bearing five 4 and seven 5 carbon atoms (in place of the 3-carbon atom chain in 1) were synthesized from monopyrrole precursors. PMID:20161404

  12. Flexible chains of ferromagnetic nanoparticles.

    PubMed

    Townsend, James; Burtovyy, Ruslan; Galabura, Yuriy; Luzinov, Igor

    2014-07-22

    We report the fabrication of flexible chains of ferromagnetic Ni nanoparticles that possess the ability to adapt other than the typically observed rigid (nearly) straight configurations in the absence of an external magnetic field. The dynamic mobility of the ferromagnetic chains originates from a layer of densely grafted polyethylene glycol macromolecules enveloping each nanoparticle in the chain. While ferromagnetic chains of unmodified Ni nanoparticles behave as stiff nickel nanorods, the chains made of the grafted nanoparticles demonstrate extreme flexibility. Upon changing the direction of the field, and inevitably going through a zero-field point, the shorter chains undergo chain-globule-chain transformation. The longer chains can bend to a high degree, attaining "snake-like" configurations.

  13. Platinum atomic wire encapsulated in gold nanotubes: A first principle study

    SciTech Connect

    Nigam, Sandeep Majumder, Chiranjib; Sahoo, Suman K.; Sarkar, Pranab

    2014-04-24

    The nanotubes of gold incorporated with platinum atomic wire have been investigated by means of firstprinciples density functional theory with plane wave pseudopotential approximation. The structure with zig-zag chain of Pt atoms in side gold is found to be 0.73 eV lower in energy in comparison to straight chain of platinum atoms. The Fermi level of the composite tube was consisting of d-orbitals of Pt atoms. Further interaction of oxygen with these tubes reveals that while tube with zig-zag Pt prefers dissociative adsorption of oxygen molecule, the gold tube with linear Pt wire favors molecular adsorption.

  14. New insights into the properties and interactions of carbon chains as revealed by HRTEM and DFT analysis

    PubMed Central

    Casillas, Gilberto; Mayoral, Alvaro; Liu, Mingjie; Ponce, Arturo; Artyukhov, Vasilii I.; Yakobson, Boris I.; Jose-Yacaman, Miguel

    2013-01-01

    Atomic carbon chains have raised interest for their possible applications as graphene interconnectors as the thinnest nanowires; however, they are hard to synthesize and subsequently to study. We present here a reproducible method to synthesize carbon chains in situ TEM. Moreover, we present a direct observation of the bond length alternation in a pure carbon chain by aberration corrected TEM. Also, cross bonding between two carbon chains, 5 nm long, is observed experimentally and confirmed by DFT calculations. Finally, while free standing carbon chains were observed to be straight due to tensile loading, a carbon chain inside the walls of a carbon nanotube showed high flexibility. PMID:24363453

  15. Perioperative supply chain management.

    PubMed

    Feistritzer, N R; Keck, B R

    2000-09-01

    Faced with declining revenues and increasing operating expenses, hospitals are evaluating numerous mechanisms designed to reduce costs while simultaneously maintaining quality care. Many facilities have targeted initial cost reduction efforts in the reduction of labor expenses. Once labor expenses have been "right sized," facilities have continued to focus on service delivery improvements by the optimization of the "supply chain" process. This report presents a case study of the efforts of Vanderbilt University Medical Center in the redesign of its supply chain management process in the department of Perioperative Services. Utilizing a multidisciplinary project management structure, 3 work teams were established to complete the redesign process. To date, the project has reduced costs by $2.3 million and enhanced quality patient care by enhancing the delivery of appropriate clinical supplies during the perioperative experience.

  16. Engineered Ionizable Side Chains.

    PubMed

    Cymes, Gisela D; Grosman, Claudio

    2015-01-01

    One of the great challenges of mechanistic ion-channel biology is to obtain structural information from well-defined functional states. In the case of neurotransmitter-gated ion channels, the open-channel conformation is particularly elusive owing to its transient nature and brief mean lifetime. In this Chapter, we show how the analysis of single-channel currents recorded from mutants engineered to contain single ionizable side chains in the transmembrane region can provide specific information about the open-channel conformation without any interference from the closed or desensitized conformations. The method takes advantage of the fact that the alternate binding and unbinding of protons to and from an ionizable side chain causes the charge of the protein to fluctuate by 1 unit. We show that, in mutant muscle acetylcholine nicotinic receptors (AChRs), this fluctuating charge affects the rate of ion conduction in such a way that individual proton-transfer events can be identified in a most straightforward manner. From the extent to which the single-channel current amplitude is reduced every time a proton binds, we can learn about the proximity of the engineered side chain to the lumen of the pore. And from the kinetics of proton binding and unbinding, we can calculate the side-chain's affinity for protons (pK a), and hence, we can learn about the electrostatic properties of the microenvironment around the introduced ionizable group. The application of this method to systematically mutated AChRs allowed us to identify unambiguously the stripes of the M1, M2 and M3 transmembrane α-helices that face the pore's lumen in the open-channel conformation in the context of a native membrane. PMID:26381938

  17. Callisto Crater Chain Mosaic

    NASA Technical Reports Server (NTRS)

    1997-01-01

    This mosaic of three images shows an area within the Valhalla region on Jupiter's moon, Callisto. North is to the top of the mosaic and the Sun illuminates the surface from the left. The smallest details that can be discerned in this picture are knobs and small impact craters about 160 meters (175 yards) across. The mosaic covers an area approximately 45 kilometers (28 miles) across. It shows part of a prominent crater chain located on the northern part of the Valhalla ring structure.

    Crater chains can form from the impact of material ejected from large impacts (forming secondary chains) or by the impact of a fragmented projectile, perhaps similar to the Shoemaker-Levy 9 cometary impacts into Jupiter in July 1994. It is believed this crater chain was formed by the impact of a fragmented projectile. The images which form this mosaic were obtained by the solid state imaging system aboard NASA's Galileo spacecraft on Nov. 4, 1996 (Universal Time).

    Launched in October 1989, Galileo entered orbit around Jupiter on December 7, 1995. The spacecraft's mission is to conduct detailed studies of the giant planet, its largest moons and the Jovian magnetic environment. The Jet Propulsion Laboratory, Pasadena, CA manages the mission for NASA's Office of Space Science, Washington, DC.

    This image and other images and data received from Galileo are posted on the World Wide Web Galileo mission home page at http://galileo.jpl.nasa.gov. Background information and educational context for the images can be found at http:// www.jpl.nasa.gov/galileo/sepo.

  18. The innovation value chain.

    PubMed

    Hansen, Morten T; Birkinshaw, Julian

    2007-06-01

    The challenges of coming up with fresh ideas and realizing profits from them are different for every company. One firm may excel at finding good ideas but may have weak systems for bringing them to market. Another organization may have a terrific process for funding and rolling out new products and services but a shortage of concepts to develop. In this article, Hansen and Birkinshaw caution executives against using the latest and greatest innovation approaches and tools without understanding the unique deficiencies in their companies' innovation systems. They offer a framework for evaluating innovation performance: the innovation value chain. It comprises the three main phases of innovation (idea generation, conversion, and diffusion) as well as the critical activities performed during those phases (looking for ideas inside your unit; looking for them in other units; looking for them externally; selecting ideas; funding them; and promoting and spreading ideas companywide). Using this framework, managers get an end-to-end view of their innovation efforts. They can pinpoint their weakest links and tailor innovation best practices appropriately to strengthen those links. Companies typically succumb to one of three broad "weakest-link" scenarios. They are idea poor, conversion poor, or diffusion poor. The article looks at the ways smart companies - including Intuit, P&G, Sara Lee, Shell, and Siemens- modify the best innovation practices and apply them to address those organizations' individual needs and flaws. The authors warn that adopting the chain-based view of innovation requires new measures of what can be delivered by each link in the chain. The approach also entails new roles for employees "external scouts" and "internal evangelists," for example. Indeed, in their search for new hires, companies should seek out those candidates who can help address particular weaknesses in the innovation value chain. PMID:17580654

  19. The innovation value chain.

    PubMed

    Hansen, Morten T; Birkinshaw, Julian

    2007-06-01

    The challenges of coming up with fresh ideas and realizing profits from them are different for every company. One firm may excel at finding good ideas but may have weak systems for bringing them to market. Another organization may have a terrific process for funding and rolling out new products and services but a shortage of concepts to develop. In this article, Hansen and Birkinshaw caution executives against using the latest and greatest innovation approaches and tools without understanding the unique deficiencies in their companies' innovation systems. They offer a framework for evaluating innovation performance: the innovation value chain. It comprises the three main phases of innovation (idea generation, conversion, and diffusion) as well as the critical activities performed during those phases (looking for ideas inside your unit; looking for them in other units; looking for them externally; selecting ideas; funding them; and promoting and spreading ideas companywide). Using this framework, managers get an end-to-end view of their innovation efforts. They can pinpoint their weakest links and tailor innovation best practices appropriately to strengthen those links. Companies typically succumb to one of three broad "weakest-link" scenarios. They are idea poor, conversion poor, or diffusion poor. The article looks at the ways smart companies - including Intuit, P&G, Sara Lee, Shell, and Siemens- modify the best innovation practices and apply them to address those organizations' individual needs and flaws. The authors warn that adopting the chain-based view of innovation requires new measures of what can be delivered by each link in the chain. The approach also entails new roles for employees "external scouts" and "internal evangelists," for example. Indeed, in their search for new hires, companies should seek out those candidates who can help address particular weaknesses in the innovation value chain.

  20. Streamlining the supply chain.

    PubMed

    Neumann, Lydon

    2003-07-01

    Effective management of the supply chain requires attention to: Product management--formulary development and maintenance, compliance, clinical involvement, standardization, and demand-matching. Sourcing and contracting--vendor consolidation, GPO portfolio management, price leveling, content management, and direct contracting Purchasing and payment-cycle--automatic placement, web enablement, centralization, evaluated receipts settlement, and invoice matching Inventory and distribution management--"unofficial" and "official" locations, vendor-managed inventory, automatic replenishment, and freight management.

  1. Streamlining the supply chain.

    PubMed

    Neumann, Lydon

    2003-07-01

    Effective management of the supply chain requires attention to: Product management--formulary development and maintenance, compliance, clinical involvement, standardization, and demand-matching. Sourcing and contracting--vendor consolidation, GPO portfolio management, price leveling, content management, and direct contracting Purchasing and payment-cycle--automatic placement, web enablement, centralization, evaluated receipts settlement, and invoice matching Inventory and distribution management--"unofficial" and "official" locations, vendor-managed inventory, automatic replenishment, and freight management. PMID:12866156

  2. Single atom microscopy.

    PubMed

    Zhou, Wu; Oxley, Mark P; Lupini, Andrew R; Krivanek, Ondrej L; Pennycook, Stephen J; Idrobo, Juan-Carlos

    2012-12-01

    We show that aberration-corrected scanning transmission electron microscopy operating at low accelerating voltages is able to analyze, simultaneously and with single atom resolution and sensitivity, the local atomic configuration, chemical identities, and optical response at point defect sites in monolayer graphene. Sequential fast-scan annular dark-field (ADF) imaging provides direct visualization of point defect diffusion within the graphene lattice, with all atoms clearly resolved and identified via quantitative image analysis. Summing multiple ADF frames of stationary defects produce images with minimized statistical noise and reduced distortions of atomic positions. Electron energy-loss spectrum imaging of single atoms allows the delocalization of inelastic scattering to be quantified, and full quantum mechanical calculations are able to describe the delocalization effect with good accuracy. These capabilities open new opportunities to probe the defect structure, defect dynamics, and local optical properties in 2D materials with single atom sensitivity.

  3. Single atom microscopy.

    PubMed

    Zhou, Wu; Oxley, Mark P; Lupini, Andrew R; Krivanek, Ondrej L; Pennycook, Stephen J; Idrobo, Juan-Carlos

    2012-12-01

    We show that aberration-corrected scanning transmission electron microscopy operating at low accelerating voltages is able to analyze, simultaneously and with single atom resolution and sensitivity, the local atomic configuration, chemical identities, and optical response at point defect sites in monolayer graphene. Sequential fast-scan annular dark-field (ADF) imaging provides direct visualization of point defect diffusion within the graphene lattice, with all atoms clearly resolved and identified via quantitative image analysis. Summing multiple ADF frames of stationary defects produce images with minimized statistical noise and reduced distortions of atomic positions. Electron energy-loss spectrum imaging of single atoms allows the delocalization of inelastic scattering to be quantified, and full quantum mechanical calculations are able to describe the delocalization effect with good accuracy. These capabilities open new opportunities to probe the defect structure, defect dynamics, and local optical properties in 2D materials with single atom sensitivity. PMID:23146658

  4. Atomic homodyne detection of weak atomic transitions.

    PubMed

    Gunawardena, Mevan; Elliott, D S

    2007-01-26

    We have developed a two-color, two-pathway coherent control technique to detect and measure weak optical transitions in atoms by coherently beating the transition amplitude for the weak transition with that of a much stronger transition. We demonstrate the technique in atomic cesium, exciting the 6s(2)S(1/2) --> 8s(2)S(1/2) transition via a strong two-photon transition and a weak controllable Stark-induced transition. We discuss the enhancement in the signal-to-noise ratio for this measurement technique over that of direct detection of the weak transition rate, and project future refinements that may further improve its sensitivity and application to the measurement of other weak atomic interactions.

  5. Atomic Oxygen Effects

    NASA Technical Reports Server (NTRS)

    Miller, Sharon K. R.

    2014-01-01

    Atomic oxygen, which is the most predominant species in low Earth orbit, is highly reactive and can break chemical bonds on the surface of a wide variety of materials leading to volatilization or surface oxidation which can result in failure of spacecraft materials and components. This presentation will give an overview of how atomic oxygen reacts with spacecraft materials, results of space exposure testing of a variety of materials, and examples of failures caused by atomic oxygen.

  6. Metal atom oxidation laser

    DOEpatents

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides. (auth)

  7. Metal atom oxidation laser

    DOEpatents

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides.

  8. Advances in atomic physics

    PubMed Central

    El-Sherbini, Tharwat M.

    2013-01-01

    In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University – Atomic Physics Group. Starting from the late 1960s – when the author first engaged in research – an overview is provided of the milestones in the fascinating landscape of atomic physics. PMID:26425356

  9. Visualization of atom's orbits.

    PubMed

    Kim, Byungwhan

    2014-02-01

    High-resolution imaging techniques have been used to obtain views of internal shapes of single atoms or columns of atoms. This review article focuses on the visualization of internal atomic structures such as the configurations of electron orbits confined to atoms. This is accomplished by applying visualization techniques to the reported images of atoms or molecules as well as static and dynamic ions in a plasma. It was found that the photon and electron energies provide macroscopic and microscopic views of the orbit structures of atoms, respectively. The laser-imaged atoms showed a rugged orbit structure, containing alternating dark and bright orbits believed to be the pathways for an externally supplied laser energy and internally excited electron energy, respectively. By contrast, the atoms taken by the electron microscopy provided a structure of fine electron orbits, systematically formed in increasing order of grayscale representing the energy state of an orbit. This structure was identical to those of the plasma ions. The visualized electronic structures played a critical role in clarifying vague postulates made in the Bohr model. Main features proposed in the atomic model are the dynamic orbits absorbing an externally supplied electromagnetic energy, electron emission from them while accompanying light radiation, and frequency of electron waves not light. The light-accompanying electrons and ionic speckles induced by laser light signify that light is composed of electrons and ions.

  10. High pressure atomization

    NASA Astrophysics Data System (ADS)

    Bracco, F. V.

    1982-03-01

    The main objective of these grants has been to study the fundamental processes which lead to the atomization of high pressure jets injected into compressed gases through single hole nozzles. Specific topics include: Dependence of Spray Angle and Other Spray Parameters on Nozzle Design and Operating Conditions; Ultra High Speed Filming of Atomizing Jets; Mechanism of Breakup of Highly Super Heated Liquid Jets; Measurements of the Spray Angle of Atomizing Jets; Mechanism of Atomization of a Liquid Jet; Scaling of Transient Laminar, Turbulent, and Spray Jets; Computations of Drop Sizes in Pulsating Sprays and of Liquid Core Length in Vaporizing Sprays; and Scaling of Impulsively Started Sprays.

  11. Improved graphite furnace atomizer

    DOEpatents

    Siemer, D.D.

    1983-05-18

    A graphite furnace atomizer for use in graphite furnace atomic absorption spectroscopy is described wherein the heating elements are affixed near the optical path and away from the point of sample deposition, so that when the sample is volatilized the spectroscopic temperature at the optical path is at least that of the volatilization temperature, whereby analyteconcomitant complex formation is advantageously reduced. The atomizer may be elongated along its axis to increase the distance between the optical path and the sample deposition point. Also, the atomizer may be elongated along the axis of the optical path, whereby its analytical sensitivity is greatly increased.

  12. Requirements of supply chain management in differentiating European pork chains.

    PubMed

    Trienekens, Jacques; Wognum, Nel

    2013-11-01

    This paper summarizes results obtained by research into pork chain management in the EU Integrated Project Q-Porkchains. Changing demands for intrinsic and extrinsic quality attributes of pork products impact the way supply chain management should be organized from the farmer down to the consumer. The paper shows the importance of Quality Management Systems for integrating supply chains and enhancing consumer confidence. The paper also presents innovations in information system integration for aligning information exchange in the supply chain and logistics concepts based on innovative measurement technologies at the slaughterhouse stage. In the final section research challenges towards sustainable pork supply chains satisfying current consumer demands are presented. PMID:23611335

  13. Requirements of supply chain management in differentiating European pork chains.

    PubMed

    Trienekens, Jacques; Wognum, Nel

    2013-11-01

    This paper summarizes results obtained by research into pork chain management in the EU Integrated Project Q-Porkchains. Changing demands for intrinsic and extrinsic quality attributes of pork products impact the way supply chain management should be organized from the farmer down to the consumer. The paper shows the importance of Quality Management Systems for integrating supply chains and enhancing consumer confidence. The paper also presents innovations in information system integration for aligning information exchange in the supply chain and logistics concepts based on innovative measurement technologies at the slaughterhouse stage. In the final section research challenges towards sustainable pork supply chains satisfying current consumer demands are presented.

  14. Nanoscience of single polymer chains revealed by nanofishing.

    PubMed

    Nakajima, Ken; Nishi, Toshio

    2006-01-01

    The invention of atomic force microscopy (AFM) enabled us to study the statistical properties of single polymer chains by a method called "nanofishing," which stretches a single polymer chain adsorbed on a substrate with its one end by picking it at the other end. A force-extension curve obtained for a single polystyrene chain in a Theta solvent (cyclohexane) shows good agreement with a worm-like chain model and, therefore, gives microscopic information about entropic elasticity. Furthermore, the nanofishing technique can be used for dynamic viscoelastic measurement of single polymer chains. An AFM cantilever is mechanically oscillated at its resonant frequency during the stretching process. This technique enables the estimation of quantitative and simultaneous elongation-dependent changes of stiffness and viscosity of a single chain with the use of a phenomenological model. In this study, the effect of solvent on viscosity in low extension regions reveals that the viscosity is attributed to monomer-solvent friction. Thus, static and dynamic nanofishing techniques are shown to give powerful experimental proofs for several basic questions in polymer physics. The techniques are expected to reveal hidden properties of polymer chains or polymer solutions by any types of macroscopic measurements in the future. PMID:17099889

  15. Extremely long-lived magnetic excitations in supported Fe chains

    NASA Astrophysics Data System (ADS)

    Gauyacq, J. P.; Lorente, N.

    2016-07-01

    We report on a theoretical study of the lifetime of the first excited state of spin chains made of an odd number of Fe atoms on C u2N /Cu (100 ) . Yan, Choi, Burgess, Rolf-Pissarczyk, and Loth [Nat. Nanotech. 10, 40 (2015), 10.1038/nnano.2014.281] recently observed very long lifetimes in the case of F e3 chains. We consider the decay of the first excited state induced by electron-hole pair creation in the substrate. For a finite magnetic field, the two lowest-lying states in the chain have a quasi-Néel state structure. Decay from one state to the other strongly depends on the degree of entanglement of the local spins in the chain. The weak entanglement in the chain accounts for the long lifetimes that increase exponentially with chain length. Despite their apparently very different properties, the behavior of odd and even chains is governed by the same kind of phenomena, in particular entanglement effects. The present results account quite well for the lifetimes recently measured by Yan et al. on F e3 .

  16. Evanescent Wave Atomic Mirror

    NASA Astrophysics Data System (ADS)

    Ghezali, S.; Taleb, A.

    2008-09-01

    A research project at the "Laboratoire d'électronique quantique" consists in a theoretical study of the reflection and diffraction phenomena via an atomic mirror. This poster presents the principle of an atomic mirror. Many groups in the world have constructed this type of atom optics experiments such as in Paris-Orsay-Villetaneuse (France), Stanford-Gaithersburg (USA), Munich-Heidelberg (Germany), etc. A laser beam goes into a prism with an incidence bigger than the critical incidence. It undergoes a total reflection on the plane face of the prism and then exits. The transmitted resulting wave out of the prism is evanescent and repulsive as the frequency detuning of the laser beam compared to the atomic transition δ = ωL-ω0 is positive. The cold atomic sample interacts with this evanescent wave and undergoes one or more elastic bounces by passing into backward points in its trajectory because the atoms' kinetic energy (of the order of the μeV) is less than the maximum of the dipolar potential barrier ℏΩ2/Δ where Ω is the Rabi frequency [1]. In fact, the atoms are cooled and captured in a magneto-optical trap placed at a distance of the order of the cm above the prism surface. The dipolar potential with which interact the slow atoms is obtained for a two level atom in a case of a dipolar electric transition (D2 Rubidium transition at a wavelength of 780nm delivered by a Titane-Saphir laser between a fundamental state Jf = l/2 and an excited state Je = 3/2). This potential is corrected by an attractive Van der Waals term which varies as 1/z3 in the Lennard-Jones approximation (typical atomic distance of the order of λ0/2π where λ0 is the laser wavelength) and in 1/z4 if the distance between the atom and its image in the dielectric is big in front of λ0/2π. This last case is obtained in a quantum electrodynamic calculation by taking into account an orthornormal base [2]. We'll examine the role of spontaneous emission for which the rate is inversely

  17. Atomic Oxygen Fluence Monitor

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.

    2011-01-01

    This innovation enables a means for actively measuring atomic oxygen fluence (accumulated atoms of atomic oxygen per area) that has impinged upon spacecraft surfaces. Telemetered data from the device provides spacecraft designers, researchers, and mission managers with real-time measurement of atomic oxygen fluence, which is useful for prediction of the durability of spacecraft materials and components. The innovation is a compact fluence measuring device that allows in-space measurement and transmittance of measured atomic oxygen fluence as a function of time based on atomic oxygen erosion yields (the erosion yield of a material is the volume of material that is oxidized per incident oxygen atom) of materials that have been measured in low Earth orbit. It has a linear electrical response to atomic oxygen fluence, and is capable of measuring high atomic oxygen fluences (up to >10(exp 22) atoms/sq cm), which are representative of multi-year low-Earth orbital missions (such as the International Space Station). The durability or remaining structural lifetime of solar arrays that consist of polymer blankets on which the solar cells are attached can be predicted if one knows the atomic oxygen fluence that the solar array blanket has been exposed to. In addition, numerous organizations that launch space experiments into low-Earth orbit want to know the accumulated atomic oxygen fluence that their materials or components have been exposed to. The device is based on the erosion yield of pyrolytic graphite. It uses two 12deg inclined wedges of graphite that are over a grit-blasted fused silica window covering a photodiode. As the wedges erode, a greater area of solar illumination reaches the photodiode. A reference photodiode is also used that receives unobstructed solar illumination and is oriented in the same direction as the pyrolytic graphite covered photodiode. The short-circuit current from the photodiodes is measured and either sent to an onboard data logger, or

  18. Transport properties for carbon chain sandwiched between heteroatom-doped carbon nanotubes with different doping sites

    NASA Astrophysics Data System (ADS)

    Liu, Wenjiang; Deng, Xiaoqing; Cai, Shaohong

    2016-07-01

    The First-principles calculation is used to investigate the transport properties of a carbon chain connected with N-and/or B-doped caped carbon nanotube acting as electrodes. The I-V curves of the carbon chain are affected by the N/B doping sites, and rectifying behavior can be obtained distinctly when the carbon chain is just connected onto two doping atom sites (N- chain-B), and a weak rectification occurs when N (B) doping at other sites. Interestingly, the spin-filtering effects exist in the junction when it is doped at other sites, undoped system, or N-terminal carbon chains. However, no this behavior is found in N-chain-B and B-chain-B systems. The analysis on the transmission spectra, PDOS, LDOS, spin density, and the electron transmission pathways give an insight into the observed results for the system.

  19. Radiology's value chain.

    PubMed

    Enzmann, Dieter R

    2012-04-01

    A diagnostic radiology value chain is constructed to define its main components, all of which are vulnerable to change, because digitization has caused disaggregation of the chain. Some components afford opportunities to improve productivity, some add value, while some face outsourcing to lower labor cost and to information technology substitutes, raising commoditization risks. Digital image information, because it can be competitive at smaller economies of scale, allows faster, differential rates of technological innovation of components, initiating a centralization-to-decentralization technology trend. Digitization, having triggered disaggregation of radiology's professional service model, may soon usher in an information business model. This means moving from a mind-set of "reading images" to an orientation of creating and organizing information for greater accuracy, faster speed, and lower cost in medical decision making. Information businesses view value chain investments differently than do small professional services. In the former model, producing a better business product will extend image interpretation beyond a radiologist's personal fund of knowledge to encompass expanding external imaging databases. A follow-on expansion with integration of image and molecular information into a report will offer new value in medical decision making. Improved interpretation plus new integration will enrich and diversify radiology's key service products, the report and consultation. A more robust, information-rich report derived from a "systems" and "computational" radiology approach will be facilitated by a transition from a professional service to an information business. Under health care reform, radiology will transition its emphasis from volume to greater value. Radiology's future brightens with the adoption of a philosophy of offering information rather than "reads" for decision making. Staunchly defending the status quo via turf wars is unlikely to constitute a

  20. Musical Markov Chains

    NASA Astrophysics Data System (ADS)

    Volchenkov, Dima; Dawin, Jean René

    A system for using dice to compose music randomly is known as the musical dice game. The discrete time MIDI models of 804 pieces of classical music written by 29 composers have been encoded into the transition matrices and studied by Markov chains. Contrary to human languages, entropy dominates over redundancy, in the musical dice games based on the compositions of classical music. The maximum complexity is achieved on the blocks consisting of just a few notes (8 notes, for the musical dice games generated over Bach's compositions). First passage times to notes can be used to resolve tonality and feature a composer.

  1. Monte Carlo without chains

    SciTech Connect

    Chorin, Alexandre J.

    2007-12-12

    A sampling method for spin systems is presented. The spin lattice is written as the union of a nested sequence of sublattices, all but the last with conditionally independent spins, which are sampled in succession using their marginals. The marginals are computed concurrently by a fast algorithm; errors in the evaluation of the marginals are offset by weights. There are no Markov chains and each sample is independent of the previous ones; the cost of a sample is proportional to the number of spins (but the number of samples needed for good statistics may grow with array size). The examples include the Edwards-Anderson spin glass in three dimensions.

  2. Magnetoelectric effect in Fe linear chains on Pt(001)

    SciTech Connect

    Manchanda, P.; Kashyap, A.; Skomski, R.; Prabhakar, A.

    2014-05-07

    The effect of an electric field on the magnetic properties of Fe chains on Pt(001) is investigated by first-principle calculations. The calculated magnetic anisotropy of the chains yields a preferential magnetization perpendicular to the surface. We predict a linear change in the Fe magnetic moment as a function of the external electric field, which is due to spin-dependent screening of electrons. In the presence of electric field, we also obtain an enhancement in magnetic anisotropy as well as an orbital-moment anisotropy. The enhancement in magnetic anisotropy is due to a change in the d-electron occupancy of the surface atoms.

  3. Dual chain synthetic heparin-binding growth factor analogs

    DOEpatents

    Zamora, Paul O.; Pena, Louis A.; Lin, Xinhua

    2009-10-06

    The invention provides synthetic heparin-binding growth factor analogs having two peptide chains each branched from a branch moiety, such as trifunctional amino acid residues, the branch moieties separated by a first linker of from 3 to about 20 backbone atoms, which peptide chains bind a heparin-binding growth factor receptor and are covalently bound to a non-signaling peptide that includes a heparin-binding domain, preferably by a second linker, which may be a hydrophobic second linker. The synthetic heparin-binding growth factor analogs are useful as pharmaceutical agents, soluble biologics or as surface coatings for medical devices.

  4. Dual chain synthetic heparin-binding growth factor analogs

    DOEpatents

    Zamora, Paul O.; Pena, Louis A.; Lin, Xinhua

    2012-04-24

    The invention provides synthetic heparin-binding growth factor analogs having two peptide chains each branched from a branch moiety, such as trifunctional amino acid residues, the branch moieties separated by a first linker of from 3 to about 20 backbone atoms, which peptide chains bind a heparin-binding growth factor receptor and are covalently bound to a non-signaling peptide that includes a heparin-binding domain, preferably by a second linker, which may be a hydrophobic second linker. The synthetic heparin-binding growth factor analogs are useful as pharmaceutical agents, soluble biologics or as surface coatings for medical devices.

  5. Modified Embedded Atom Method

    2012-08-01

    Interatomic force and energy calculation subroutine to be used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluated the total energy and atomic forces (energy gradient) according to a cubic spline-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM) with a additional Stillinger-Weber (SW) contribution.

  6. Atomic and Molecular Physics

    NASA Technical Reports Server (NTRS)

    Bhatia, Anand K.

    2005-01-01

    A symposium on atomic and molecular physics was held on November 18, 2005 at Goddard Space Flight Center. There were a number of talks through the day on various topics such as threshold law of ionization, scattering of electrons from atoms and molecules, muonic physics, positron physics, Rydberg states etc. The conference was attended by a number of physicists from all over the world.

  7. Greek Atomic Theory.

    ERIC Educational Resources Information Center

    Roller, Duane H. D.

    1981-01-01

    Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)

  8. Atomic Power Safety.

    ERIC Educational Resources Information Center

    Hogerton, John F.

    This publication is one of a series of information booklets for the general public published by The United States Atomic Energy Commission. Among the topics discussed are: What is Atomic Power?; What Does Safety Depend On?; Control of Radioactive Material During Operation; Accident Prevention; Containment in the Event of an Accident; Licensing and…

  9. When Atoms Want

    ERIC Educational Resources Information Center

    Talanquer, Vicente

    2013-01-01

    Chemistry students and teachers often explain the chemical reactivity of atoms, molecules, and chemical substances in terms of purposes or needs (e.g., atoms want or need to gain, lose, or share electrons in order to become more stable). These teleological explanations seem to have pedagogical value as they help students understand and use…

  10. Atomic Scale Plasmonic Switch.

    PubMed

    Emboras, Alexandros; Niegemann, Jens; Ma, Ping; Haffner, Christian; Pedersen, Andreas; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2016-01-13

    The atom sets an ultimate scaling limit to Moore's law in the electronics industry. While electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling, similar to electronics, is only limited by the atom. More precisely, we introduce an electrically controlled plasmonic switch operating at the atomic scale. The switch allows for fast and reproducible switching by means of the relocation of an individual or, at most, a few atoms in a plasmonic cavity. Depending on the location of the atom either of two distinct plasmonic cavity resonance states are supported. Experimental results show reversible digital optical switching with an extinction ratio of 9.2 dB and operation at room temperature up to MHz with femtojoule (fJ) power consumption for a single switch operation. This demonstration of an integrated quantum device allowing to control photons at the atomic level opens intriguing perspectives for a fully integrated and highly scalable chip platform, a platform where optics, electronics, and memory may be controlled at the single-atom level.

  11. Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study.

    PubMed

    Chi, Baoqian; Liu, Yi; Li, Xiaowu; Xu, Jingcheng; Qin, Xuming; Sun, Chen; Bai, Chenghao; Zhao, Xinluo

    2015-06-01

    The energetic stability, atomic and electronic structures of γ-graphyne and its derivatives (γ-GYs) with extended carbon chains were investigated as a function of chain length by density functional calculations in this work. The studied γ-GYs consist of hexagon carbon rings connected by linear chains with C atoms n = 0-22. We predict that the even-numbered C chains of γ-GYs consist of alternating single and triple C-C bonds (polyyne), energetically more stable than the odd-numbered C chains made of continuous C-C double bonds (polycumulene). The calculated electronic structures indicate that γ-GYs can be either metallic (odd n) or semiconductive (even n) depending on the parity of the number of C chain atoms. The semiconducting γ-GYs are predicted to have ~1.2 eV direct band gaps and 0.1-0.2 effective electron masses independent of the chain length. Thus introducing sp carbon atoms into sp (2)-based graphene provides a novel way to open up band gaps without doping and defects while maintaining small electron masses critical to good transport properties. Graphical Abstract The typical atomic model of graphyne (middle) as well as their band gaps (left) and electron density (right).

  12. Atomic resolution imaging of graphene by transmission electron microscopy

    NASA Astrophysics Data System (ADS)

    Robertson, Alex W.; Warner, Jamie H.

    2013-05-01

    The atomic structure of a material influences its electronic, chemical, magnetic and mechanical properties. Characterising carbon nanomaterials, such as fullerenes, nanotubes and graphene, at the atomic level is challenging due to their chemical reactivity and low atomic mass. Transmission electron microscopy and scanning probe microscopy are two of the leading methods for imaging graphene at the atomic level. Here, we report on recent advances in atomic resolution imaging of graphene using aberration-corrected high resolution transmission electron microscopy and how it has revealed many of the structural deviations from the pristine monolayer form. Structures in graphene such as vacancy defects, edges, grain boundaries, linear chains, impurity dopants, layer number, layer stacking and bond rotations are explored.

  13. Moving Single Atoms

    NASA Astrophysics Data System (ADS)

    Stuart, Dustin

    2016-05-01

    Single neutral atoms are promising candidates for qubits, the fundamental unit of quantum information. We have built a set of optical tweezers for trapping and moving single Rubidium atoms. The tweezers are based on a far off-resonant dipole trapping laser focussed to a 1 μm spot with a single aspheric lens. We use a digital micromirror device (DMD) to generate dynamic holograms of the desired arrangement of traps. The DMD has a frame rate of 20 kHz which, when combined with fast algorithms, allows for rapid reconfiguration of the traps. We demonstrate trapping of up to 20 atoms in arbitrary arrangements, and the transport of a single-atom over a distance of 14 μm with continuous laser cooling, and 5 μm without. In the meantime, we are developing high-finesse fibre-tip cavities, which we plan to use to couple pairs of single atoms to form a quantum network.

  14. Atomic Oxygen Textured Polymers

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.; Rutledge, Sharon K.; Hunt, Jason D.; Drobotij, Erin; Cales, Michael R.; Cantrell, Gidget

    1995-01-01

    Atomic oxygen can be used to microscopically alter the surface morphology of polymeric materials in space or in ground laboratory facilities. For polymeric materials whose sole oxidation products are volatile species, directed atomic oxygen reactions produce surfaces of microscopic cones. However, isotropic atomic oxygen exposure results in polymer surfaces covered with lower aspect ratio sharp-edged craters. Isotropic atomic oxygen plasma exposure of polymers typically causes a significant decrease in water contact angle as well as altered coefficient of static friction. Such surface alterations may be of benefit for industrial and biomedical applications. The results of atomic oxygen plasma exposure of thirty-three (33) different polymers are presented, including typical morphology changes, effects on water contact angle, and coefficient of static friction.

  15. Coaxial airblast atomizers

    NASA Technical Reports Server (NTRS)

    Hardalupas, Y.; Whitelaw, J. H.

    1993-01-01

    An experimental investigation was performed to quantify the characteristics of the sprays of coaxial injectors with particular emphasis on those aspects relevant to the performance of rocket engines. Measurements for coaxial air blast atomizers were obtained using air to represent the gaseous stream and water to represent the liquid stream. A wide range of flow conditions were examined for sprays with and without swirl for gaseous streams. The parameters varied include Weber number, gas flow rate, liquid flow rate, swirl, and nozzle geometry. Measurements were made with a phase Doppler velocimeter. Major conclusions of the study focused upon droplet size as a function of Weber number, effect of gas flow rate on atomization and spray spread, effect of nozzle geometry on atomization and spread, effect of swirl on atomization, spread, jet recirculation and breakup, and secondary atomization.

  16. Potential enhancement of antibacterial activity of graphene oxide-silver nanocomposite by introducing C2 carbon chain linkage

    NASA Astrophysics Data System (ADS)

    Yun, Hyosuk; Ahmed, Mohammad Shamsuddin; Lee, Kyungmi; Jeon, Seungwon; Lee, Chul Won

    2016-01-01

    Various carbon chain linkages were introduced during the process of synthesizing silver-nanoparticles (AgNPs)-decorated graphene nanocomposites [referred to as GO-Cx-Ag where, HS-(CH2)x-SH = Cx and x = 0, 2, or 4] to evaluate antibacterial properties. The nano-structures of GO-Cx-Ag were characterized using TEM and XPS, revealing that GO-C2-Ag comprises well-dispersed and smaller AgNPs anchored onto the surface of graphene sheets than the GO-C0-Ag and GO-C4-Ag. The antibacterial activities of those nanocomposites were assessed using paper-disk diffusion and minimal inhibitory concentration (MIC) methods against Gram-negative and Gram-positive bacteria. The results showed that carbon chain linkers enhanced the antibacterial activity against Gram-negative Salmonella typhimurium and Pseudomonas aeruginosa and Gram-positive Staphylococcus aureus. In particular, GO-C2-Ag showed higher antibacterial activity than GO-C0-Ag and GO-C4-Ag due to nearly eight times higher reactive oxygen species (ROS) formation which determined by fluorescence-based ROS detection experiment. Also, LC-inductively coupled plasma mass spectrometer (LC-ICP-MS) demonstrated that the Ag release from GO-Cx-Ag was insignificant (0.03%). However, the higher ROS formation from GO-C2-Ag was facilitated by higher dispersion, smaller size, and well attachment of AgNPs with AgO species onto graphene sheets. These results suggest that the medium length carbon chain linkers in between Ag and GO can be utilized to improve antibacterial activity.

  17. Producing and Detecting Correlated Atoms

    SciTech Connect

    Westbrook, C. I.; Schellekens, M.; Perrin, A.; Krachmalnicoff, V.; Viana Gomes, J.; Trebbia, J.-B.; Esteve, J.; Chang, H.; Bouchoule, I.; Boiron, D.; Aspect, A.; Jeltes, T.; McNamara, J.; Hogervorst, W.; Vassen, W.

    2006-11-07

    We discuss experiments to produce and detect atom correlations in a degenerate or nearly degenerate gas of neutral atoms. First we treat the atomic analog of the celebrated Hanbury Brown Twiss experiment, in which atom correlations result simply from interference effects without any atom interactions. We have performed this experiment for both bosons and fermions. Next we show how atom interactions produce correlated atoms using the atomic analog of spontaneous four-wave mixing. Finally, we briefly mention experiments on a one dimensional gas on an atom chip in which correlation effects due to both interference and interactions have been observed.

  18. Proteoglycans and their heterogeneous glycosaminoglycans at the atomic scale

    PubMed Central

    Sattelle, Benedict M.; Shakeri, Javad; Cliff, Matthew J.; Almond, Andrew

    2015-01-01

    Proteoglycan spatiotemporal organization underpins extracellular matrix biology but atomic scale glimpses of this microarchitecture are obscured by glycosaminoglycan size and complexity. To overcome this, multi-microsecond aqueous simulations of chondroitin and dermatan sulfates were abstracted into a prior coarse-grained model, which was extended to heterogeneous glycosaminoglycans and small leucine-rich proteoglycans. Exploration of relationships between sequence and shape led to hypotheses that proteoglycan size is dependent on glycosaminoglycan unit composition but independent of sequence permutation. Uronic acid conformational equilibria were modulated by adjacent hexosamine sulfonation and iduronic acid increased glycosaminoglycan chain volume and rigidity, while glucuronic acid imparted chain plasticity. Consequently, block copolymeric glycosaminoglycans contained microarchitectures capable of multivalent binding to growth factors and collagen, with potential for interactional synergy at greater chain number. The described atomic scale views of proteoglycans and heterogeneous glycosaminoglycans provide structural routes to understanding their fundamental signaling and mechanical biological roles and development of new biomaterials. PMID:25645947

  19. Proteoglycans and their heterogeneous glycosaminoglycans at the atomic scale.

    PubMed

    Sattelle, Benedict M; Shakeri, Javad; Cliff, Matthew J; Almond, Andrew

    2015-03-01

    Proteoglycan spatiotemporal organization underpins extracellular matrix biology, but atomic scale glimpses of this microarchitecture are obscured by glycosaminoglycan size and complexity. To overcome this, multimicrosecond aqueous simulations of chondroitin and dermatan sulfates were abstracted into a prior coarse-grained model, which was extended to heterogeneous glycosaminoglycans and small leucine-rich proteoglycans. Exploration of relationships between sequence and shape led to hypotheses that proteoglycan size is dependent on glycosaminoglycan unit composition but independent of sequence permutation. Uronic acid conformational equilibria were modulated by adjacent hexosamine sulfonation and iduronic acid increased glycosaminoglycan chain volume and rigidity, while glucuronic acid imparted chain plasticity. Consequently, block copolymeric glycosaminoglycans contained microarchitectures capable of multivalent binding to growth factors and collagen, with potential for interactional synergy at greater chain number. The described atomic scale views of proteoglycans and heterogeneous glycosaminoglycans provide structural routes to understanding their fundamental signaling and mechanical biological roles and development of new biomaterials. PMID:25645947

  20. Polyketide chain length control by chain length factor.

    PubMed

    Tang, Yi; Tsai, Shiou-Chuan; Khosla, Chaitan

    2003-10-22

    Bacterial aromatic polyketides are pharmacologically important natural products. A critical parameter that dictates product structure is the carbon chain length of the polyketide backbone. Systematic manipulation of polyketide chain length represents a major unmet challenge in natural product biosynthesis. Polyketide chain elongation is catalyzed by a heterodimeric ketosynthase. In contrast to homodimeric ketosynthases found in fatty acid synthases, the active site cysteine is absent from the one subunit of this heterodimer. The precise role of this catalytically silent subunit has been debated over the past decade. We demonstrate here that this subunit is the primary determinant of polyketide chain length, thereby validating its designation as chain length factor. Using structure-based mutagenesis, we identified key residues in the chain length factor that could be manipulated to convert an octaketide synthase into a decaketide synthase and vice versa. These results should lead to novel strategies for the engineered biosynthesis of hitherto unidentified polyketide scaffolds.

  1. Precisely detecting atomic position of atomic intensity images.

    PubMed

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

    2015-03-01

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

  2. Atomic mass evaluation

    SciTech Connect

    Wang, M.; Audi, G.; Kondev, F. G.; Xu, X.; Pfeiffer, B.

    2012-11-12

    The atomic masses are important input parameters for nuclear astrophysics calculations. The Atomic Mass Evaluation (AME) is the most reliable source for comprehensive information related to atomic masses. The latest AME was published in 2003. A new version, which will include the impact of a wealth of new, high-precision experimental data, will be published in December 2012. In this paper we will give the current status of AME2012. The mass surface has been changed significantly compared to AME2003, and the impact on astrophysics calculations is discussed.

  3. Atomic and molecular supernovae

    NASA Technical Reports Server (NTRS)

    Liu, Weihong

    1997-01-01

    Atomic and molecular physics of supernovae is discussed with an emphasis on the importance of detailed treatments of the critical atomic and molecular processes with the best available atomic and molecular data. The observations of molecules in SN 1987A are interpreted through a combination of spectral and chemical modelings, leading to strong constraints on the mixing and nucleosynthesis of the supernova. The non-equilibrium chemistry is used to argue that carbon dust can form in the oxygen-rich clumps where the efficient molecular cooling makes the nucleation of dust grains possible. For Type Ia supernovae, the analyses of their nebular spectra lead to strong constraints on the supernova explosion models.

  4. Atom trap trace analysis

    SciTech Connect

    Lu, Z.-T.; Bailey, K.; Chen, C.-Y.; Du, X.; Li, Y.-M.; O'Connor, T. P.; Young, L.

    2000-05-25

    A new method of ultrasensitive trace-isotope analysis has been developed based upon the technique of laser manipulation of neutral atoms. It has been used to count individual {sup 85}Kr and {sup 81}Kr atoms present in a natural krypton sample with isotopic abundances in the range of 10{sup {minus}11} and 10{sup {minus}13}, respectively. The atom counts are free of contamination from other isotopes, elements,or molecules. The method is applicable to other trace-isotopes that can be efficiently captured with a magneto-optical trap, and has a broad range of potential applications.

  5. Polymerase chain reaction

    SciTech Connect

    Arnhelm, N. ); Levenson, C.H. )

    1990-10-01

    This paper discusses the polymerase chain reaction (PCR) an in-vitro method of amplifying DNA sequences. Beginning with DNA of any origin- bacterial, viral, plant, or animal- PCR can increase the amount of a DNA sequence hundreds of millions to billions of times. The procedure can amplify a targeted sequence even when it makes up less than one part in a million of the total initial sample. PCR is an enzymatic process that is carried out in discrete cycles of amplification, each of which can double the amount of target DNA in the sample. Thus, n cycles can produce 2{sup n} times as much target as was present to begin with. This paper discusses how PCR has had an impact on molecular biology, human genetics, infectious and genetic disease diagnosis, forensic science, and evolutionary biology.

  6. NNSA TRITIUM SUPPLY CHAIN

    SciTech Connect

    Wyrick, Steven; Cordaro, Joseph; Founds, Nanette; Chambellan, Curtis

    2013-08-21

    Savannah River Site plays a critical role in the Tritium Production Supply Chain for the National Nuclear Security Administration (NNSA). The entire process includes: • Production of Tritium Producing Burnable Absorber Rods (TPBARs) at the Westinghouse WesDyne Nuclear Fuels Plant in Columbia, South Carolina • Production of unobligated Low Enriched Uranium (LEU) at the United States Enrichment Corporation (USEC) in Portsmouth, Ohio • Irradiation of TPBARs with the LEU at the Tennessee Valley Authority (TVA) Watts Bar Reactor • Extraction of tritium from the irradiated TPBARs at the Tritium Extraction Facility (TEF) at Savannah River Site • Processing the tritium at the Savannah River Site, which includes removal of nonhydrogen species and separation of the hydrogen isotopes of protium, deuterium and tritium.

  7. Action Minimising Fronts in General FPU-type Chains

    NASA Astrophysics Data System (ADS)

    Herrmann, Michael

    2011-02-01

    We study atomic chains with nonlinear nearest neighbour interactions and prove the existence of fronts (heteroclinic travelling waves with constant asymptotic states). Generalising recent results of Herrmann and Rademacher we allow for non-convex interaction potentials and find fronts with non-monotone profile. These fronts minimise an action integral and can only exists if the asymptotic states fulfil the macroscopic constraints and if the interaction potential satisfies a geometric graph condition. Finally, we illustrate our findings by numerical simulations.

  8. Atomic Force Microscopy of Biochemically Tagged DNA

    NASA Astrophysics Data System (ADS)

    Murray, Matthew N.; Hansma, Helen G.; Bezanilla, Magdalena; Sano, Takeshi; Ogletree, D. Frank; Kolbe, William; Smith, Casandra L.; Cantor, Charles R.; Spengler, Sylvia; Hansma, Paul K.; Salmeron, Miquel

    1993-05-01

    Small fragments of DNA of known length were made with the polymerase chain reaction. These fragments had biotin molecules covalently attached at their ends. They were subsequently labeled with a chimeric protein fusion between streptavidin and two immunoglobulin G-binding domains of staphyloccocal protein A. This tetrameric species was expected to bind up to four DNA molecules via their attached biotin moieties. The DNA-protein complex was deposited on mica and imaged with an atomic force microscope. The images revealed the protein chimera at the expected location at the ends of the strands of DNA as well as the expected dimers, trimers, and tetramers of DNA bound to a single protein.

  9. Carbon chain abundance in the diffuse interstellar medium.

    PubMed

    Allamandola, L J; Hudgins, D M; Bauschlicher, C W; Langhoff, S R

    1999-12-10

    Thanks to the mid-IR sensitivities of the ISO and IRTS orbiting spectrometers it is now possible to search the diffuse interstellar medium for heretofore inaccessible molecular emission. In view of the recent strong case for the presence of C(7-) (Kirkwood et al. 1998, Tulej et al. 1998),and the fact that carbon chains possess prominent infrared active modes in a very clean portion of the interstellar spectrum, we have analyzed the IRTS spectrum of the diffuse interstellar medium for the infrared signatures of these species. Theoretical and experimental infrared band frequencies and absolute intensities of many different carbon chain species are presented. These include cyanopolyynes, neutral and anionic linear carbon molecules, and neutral and ionized, even-numbered, hydrogenated carbon chains. We show that--as a family--these species have abundances in the diffuse ISM on the order of 10(-10) with respect to hydrogen, values consistent with their abundances in dense molecular clouds. Assuming an average length of 10 C atoms per C-chain implies that roughly a millionth of the cosmically available carbon is in the form of carbon chains and that carbon chains can account for a few percent of the visible to near-IR diffuse interstellar band (DIB) total equivalent width (not DIB number).

  10. The CHIANTI atomic database

    NASA Astrophysics Data System (ADS)

    Young, P. R.; Dere, K. P.; Landi, E.; Del Zanna, G.; Mason, H. E.

    2016-04-01

    The freely available CHIANTI atomic database was first released in 1996 and has had a huge impact on the analysis and modeling of emissions from astrophysical plasmas. It contains data and software for modeling optically thin atom and positive ion emission from low density (≲1013 cm-3) plasmas from x-ray to infrared wavelengths. A key feature is that the data are assessed and regularly updated, with version 8 released in 2015. Atomic data for modeling the emissivities of 246 ions and neutrals are contained in CHIANTI, together with data for deriving the ionization fractions of all elements up to zinc. The different types of atomic data are summarized here and their formats discussed. Statistics on the impact of CHIANTI to the astrophysical community are given and examples of the diverse range of applications are presented.

  11. Atomic bomb health benefits.

    PubMed

    Luckey, T D

    2008-01-01

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

  12. The Atomic Dating Game.

    ERIC Educational Resources Information Center

    Cummo, Evelyn; Matthews, Catherine E.

    2002-01-01

    Presents an activity designed to provide students with opportunities to practice drawing atomic models and discover the logical pairings of whole families on the periodic table. Follows the format of a television game show. (DDR)

  13. Atomic hydrogen rocket engine

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Flurchick, K.

    1981-01-01

    A rocket using atomic hydrogen propellant is discussed. An essential feature of the proposed engine is that the atomic hydrogen fuel is used as it is produced, thus eliminating the necessity of storage. The atomic hydrogen flows into a combustion chamber and recombines, producing high velocity molecular hydrogen which flows out an exhaust port. Standard thermodynamics, kinetic theory and wall recombination cross-sections are used to predict a thrust of approximately 1.4 N for a RF hydrogen flow rate of 4 x 10 to the 22nd/sec. Specific impulses are nominally from 1000 to 2000 sec. It is predicted that thrusts on the order of one Newton and specific impulses of up to 2200 sec are attainable with nominal RF discharge fluxes on the order of 10 to the 22nd atoms/sec; further refinements will probably not alter these predictions by more than a factor of two.

  14. Atomic branching in molecules

    NASA Astrophysics Data System (ADS)

    Estrada, Ernesto; Rodríguez-Velázquez, Juan A.; Randić, Milan

    A graph theoretic measure of extended atomic branching is defined that accounts for the effects of all atoms in the molecule, giving higher weight to the nearest neighbors. It is based on the counting of all substructures in which an atom takes part in a molecule. We prove a theorem that permits the exact calculation of this measure based on the eigenvalues and eigenvectors of the adjacency matrix of the graph representing a molecule. The definition of this measure within the context of the Hückel molecular orbital (HMO) and its calculation for benzenoid hydrocarbons are also studied. We show that the extended atomic branching can be defined using any real symmetric matrix, as well as any Hermitian (self-adjoint) matrix, which permits its calculation in topological, geometrical, and quantum chemical contexts.

  15. Atom chip gravimeter

    NASA Astrophysics Data System (ADS)

    Schubert, Christian; Abend, Sven; Gebbe, Martina; Gersemann, Matthias; Ahlers, Holger; Müntinga, Hauke; Matthias, Jonas; Sahelgozin, Maral; Herr, Waldemar; Lämmerzahl, Claus; Ertmer, Wolfgang; Rasel, Ernst

    2016-04-01

    Atom interferometry has developed into a tool for measuring rotations [1], accelerations [2], and testing fundamental physics [3]. Gravimeters based on laser cooled atoms demonstrated residual uncertainties of few microgal [2,4] and were simplified for field applications [5]. Atomic gravimeters rely on the interference of matter waves which are coherently manipulated by laser light fields. The latter can be interpreted as rulers to which the position of the atoms is compared. At three points in time separated by a free evolution, the light fields are pulsed onto the atoms. First, a coherent superposition of two momentum states is produced, then the momentum is inverted, and finally the two trajectories are recombined. Depending on the acceleration the atoms experienced, the number of atoms detected in the output ports will change. Consequently, the acceleration can be determined from the output signal. The laser cooled atoms with microkelvin temperatures used in state-of-the-art gravimeters impose limits on the accuracy [4]. Therefore, ultra-cold atoms generated by Bose-Einstein condensation and delta-kick collimation [6,7] are expected to be the key for further improvements. These sources suffered from a low flux implying an incompatible noise floor, but a competitive performance was demonstrated recently with atom chips [8]. In the compact and robust setup constructed for operation in the drop tower [6] we demonstrated all steps necessary for an atom chip gravimeter with Bose-Einstein condensates in a ground based operation. We will discuss the principle of operation, the current performance, and the perspectives to supersede the state of the art. The authors thank the QUANTUS cooperation for contributions to the drop tower project in the earlier stages. This work is supported by the German Space Agency (DLR) with funds provided by the Federal Ministry for Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under grant numbers DLR 50WM

  16. Improved Atomizer Resists Clogging

    NASA Technical Reports Server (NTRS)

    Dea, J. Y.

    1983-01-01

    Improved constant-output atomizer has conical orifice that permits air to sweep out all liquid thoroughly and prevent any buildup of liquid or dissolved solids. Capillary groove guides liquid to gas jet. Simple new design eliminates clogging.

  17. Chain-Chain Interaction between Surfactant Monolayers and long-chain Alkanes and Alcohols

    NASA Astrophysics Data System (ADS)

    Miranda, Paulo; Pflumio, V.; Saijo, H.; Shen, Y. R.

    1997-03-01

    Infrared-Visible Sum-frequency Vibrational Spectroscopy is used to study various self-assembled surfactant monolayers adsorbed at interfaces between fused quartz and liquid alkanes and alcohols. Information about chain conformation can be deduced from the polarization-dependent spectra. Changing the chain lengths of both alkanes and surfactants, we find that if both are sufficiently long, the amount of trans-gauche defects of the surfactant chains can be significantly reduced, via the chain-chain interaction. This, however, will not happen if the surfactant monolayer has too low a surface density. In the case of long-chain alcohols, the alcohol molecules form a hydrogen-bonding network at the interface. To minimize disruption of this network, the surfactant chains become highly disordered and folded into a compact conformation, to reduce their surface area exposed to the alcohol (hydrophobic effect). However, for a sufficiently long alcohol dissolved in a non-polar solvent, the hydrogen-bonding network is disrupted. The alcohol molecules appear to adsorb at the interface and straighten the surfactant chains via the chain-chain interaction. Work supported by DOE under contract No DE-AC03-76SF00098.

  18. Sharing the atom bomb

    SciTech Connect

    Chace, J.

    1996-01-01

    Shaken by the devastation of Hiroshima and Nagasaki and fearful that the American atomic monopoly would spark an arms race, Dean Acheson led a push in 1946 to place the bomb-indeed, all atomic energy-under international control. But as the memories of wartime collaboration faded, relations between the superpowers grew increasingly tense, and the confrontational atmosphere undid his proposal. Had Acheson succeeded, the Cold War might not have been. 2 figs.

  19. Atomizing nozzle and method

    DOEpatents

    Ting, Jason; Anderson, Iver E.; Terpstra, Robert L.

    2000-03-16

    A high pressure close-coupled gas atomizing nozzle includes multiple discrete gas jet discharge orifices having aerodynamically designed convergent-divergent geometry with an first converging section communicated to a gas supply manifold and to a diverging section by a constricted throat section to increase atomizing gas velocity. The gas jet orifices are oriented at gas jet apex angle selected relative to the melt supply tip apex angle to establish a melt aspiration condition at the melt supply tip.

  20. Metal atomization spray nozzle

    DOEpatents

    Huxford, T.J.

    1993-11-16

    A spray nozzle for a magnetohydrodynamic atomization apparatus has a feed passage for molten metal and a pair of spray electrodes mounted in the feed passage. The electrodes, diverging surfaces which define a nozzle throat and diverge at an acute angle from the throat. Current passes through molten metal when fed through the throat which creates the Lorentz force necessary to provide atomization of the molten metal. 6 figures.

  1. Metal atomization spray nozzle

    DOEpatents

    Huxford, Theodore J.

    1993-01-01

    A spray nozzle for a magnetohydrodynamic atomization apparatus has a feed passage for molten metal and a pair of spray electrodes mounted in the feed passage. The electrodes, diverging surfaces which define a nozzle throat and diverge at an acute angle from the throat. Current passes through molten metal when fed through the throat which creates the Lorentz force necessary to provide atomization of the molten metal.

  2. Optical atomic magnetometer

    SciTech Connect

    Budker, Dmitry; Higbie, James; Corsini, Eric P.

    2013-11-19

    An optical atomic magnetometers is provided operating on the principles of nonlinear magneto-optical rotation. An atomic vapor is optically pumped using linearly polarized modulated light. The vapor is then probed using a non-modulated linearly polarized light beam. The resulting modulation in polarization angle of the probe light is detected and used in a feedback loop to induce self-oscillation at the resonant frequency.

  3. Correctly Expressing Atomic Weights

    NASA Astrophysics Data System (ADS)

    Paolini, Moreno; Cercignani, Giovanni; Bauer, Carlo

    2000-11-01

    Very often, atomic or molecular weights are expressed as dimensionless quantities, but although the historical importance of their definition as "pure numbers" is acknowledged, it is inconsistent with experimental formulas and with the theory of measure in general. Here, we propose on the basis of clear-cut formulas that, contrary to customary statements, atomic and molecular weights should be expressed as dimensional quantities (masses) in which the Dalton (= 1.663 x 10-24 g) is taken as the unit.

  4. Hirshfeld atom refinement.

    PubMed

    Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

    2014-09-01

    Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

  5. On Atomization in Carburetors

    NASA Technical Reports Server (NTRS)

    Scheubel, F N

    1931-01-01

    The outstanding quantity of the whole atomization problem is the characteristic K, and therefore the ratio of the static pressure of the air stream with respect to the liquid to the surface tension of the liquid. The higher its value, the better the atomization. The shape of the Venturi tube plays a secondary role. The increase of section beyond the throat had best not be too abrupt.

  6. Human laminin B2 chain

    SciTech Connect

    Pikkarainen, T.; Kallunki, T.; Tryggvason, K.

    1988-05-15

    The complete amino acid sequence of the human laminin B2 chains has been determined by sequencing of cDNA clones. The six overlapping clones studied cover approximately 7.5 kilobases of which 5312 nucleotides were sequenced from the 5' end. The open reading frame codes for a 33-residue signal peptide and a 1576-residue B2 chain proper, which is 189 residues less than in the highly homologous B1 chain. Computer analysis revealed that the B2 chain consists of distinct domains that contain helical structures, cysteine-rich repeats, and globular regions, as does the B1 chain. However, domain ..cap alpha.. and domain ..beta.. of the B1 chain have no counterpart in B2, and the number of cysteine-rich repeats is 12, or 1 less than in the B1 chain. The degree of homology between the two chains is highest in the cysteine repeat-containing domains III and V where 40% of the residues match. However, in helical domains I/II only 16% of residues match. The results demonstrate that the B1 and B2 chains of laminin are highly homologous proteins that are probably the products of related genes.

  7. NONLINEAR ATOM OPTICS

    SciTech Connect

    T. MILONNI; G. CSANAK; ET AL

    1999-07-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The project objectives were to explore theoretically various aspects of nonlinear atom optics effects in cold-atom waves and traps. During the project a major development occurred the observation, by as many as a dozen experimental groups, of Bose-Einstein condensation (BEC) in cold-atom traps. This stimulated us to focus our attention on those aspects of nonlinear atom optics relating to BEC, in addition to continuing our work on a nonequilibrium formalism for dealing with the interaction of an electromagnetic field with multi-level atomic systems, allowing for macroscopic coherence effects such as BEC. Studies of several problems in BEC physics have been completed or are near completion, including the suggested use of external electric fields to modify the nature of the interatomic interaction in cold-atom traps; properties of two-phase condensates; and molecular loss processes associated with BEC experiments involving a so-called Feshbach resonance.

  8. Atomic mass compilation 2012

    SciTech Connect

    Pfeiffer, B.; Venkataramaniah, K.; Czok, U.; Scheidenberger, C.

    2014-03-15

    Atomic mass reflects the total binding energy of all nucleons in an atomic nucleus. Compilations and evaluations of atomic masses and derived quantities, such as neutron or proton separation energies, are indispensable tools for research and applications. In the last decade, the field has evolved rapidly after the advent of new production and measuring techniques for stable and unstable nuclei resulting in substantial ameliorations concerning the body of data and their precision. Here, we present a compilation of atomic masses comprising the data from the evaluation of 2003 as well as the results of new measurements performed. The relevant literature in refereed journals and reports as far as available, was scanned for the period beginning 2003 up to and including April 2012. Overall, 5750 new data points have been collected. Recommended values for the relative atomic masses have been derived and a comparison with the 2003 Atomic Mass Evaluation has been performed. This work has been carried out in collaboration with and as a contribution to the European Nuclear Structure and Decay Data Network of Evaluations.

  9. Dynamics of DNA Chains on Flat and Patterned Surfaces

    NASA Astrophysics Data System (ADS)

    Li, Bingquan; Xiaohua, Fang; Seo, Young-Soo; Samuilov, Vladimir; Rafailovich, Miriam; Sokolov, Jonathan

    2003-03-01

    The electrophoresis of DNA chains on flat silicon and patterned surfaces was studied by Confocal Fluorescence Microscopy and Atomic Force Microscopy. Solutions of lambda DNA of 48,502 bp and Schizosaccharomyces pombe (S. pombe) of 3 6 Mb were deposited on different surfaces. The surfaces were chemically modified to be hydrophilic or SAM-covered and the patterns were produced over length scales from nano to micro size in the form of gratings or square arrays. The interaction with the surface and mobility of DNA chains depended on the surface chemistry, topography and ion concentration of buffer. The motion of individual chains in the electric field was analyzed both in terms of the dimensions and orientation of the pattern structure. Supported by NSF-MRSEC program (DMR-9632525)

  10. Chain Transfer of Vegetable Oil Macromonomers in Acrylic Solution Copolymerization

    SciTech Connect

    Black, Micah; Messman, Jamie M; Rawlins, James

    2011-01-01

    Use of vegetable oil macromonomers (VOMMs) as comonomers in emulsion polymerization enables good film coalescence without the addition of solvents that constitute volatile organic compounds (VOCs). VOMMs are derived from renewable resources and offer the potential of post-application crosslinking via auto-oxidation. However, chain transfer reactions of VOMMs with initiator and/or polymer radicals during emulsion polymerization reduce the amount of allylic hydrogen atoms available for primary auto-oxidation during drying. Vegetable oils and derivatives were reacted in combination with butyl acrylate and methyl methacrylate via solution polymerization. The copolymerization was monitored using in situ infrared spectroscopy to determine the extent of chain transfer. 1H NMR spectroscopy was used to determine the loci of chain transfer and the molecular weight characteristics of the polymers were characterized by SEC. Solution polymerization was utilized to minimize temperature fluctuations and maintain polymer solubility during the initial characterization.

  11. Chain Dynamics in Magnetorheological Suspensions

    NASA Technical Reports Server (NTRS)

    Gast, A. P.; Furst, E. M.

    1999-01-01

    Magnetorheological (MR) suspensions are composed of colloidal particles which acquire dipole moments when subjected to an external magnetic field. At sufficient field strengths and concentrations, the dipolar particles rapidly aggregate to form long chains. Subsequent lateral cross-linking of the dipolar chains is responsible for a rapid liquid-to-solid-like rheological transition. The unique, magnetically-activated rheological properties of MR suspensions make them ideal for interfacing mechanical systems to electronic controls. Additionally, the ability to experimentally probe colloidal suspensions interacting through tunable anisotropic potentials is of fundamental interest. Our current experimental work has focused on understanding the fluctuations of dipolar chains. It has been proposed by Halsey and Toor (HT) that the strong Landau-Peierls thermal fluctuations of dipolar chains could be responsible for long-range attractions between chains. Such interactions will govern the long-time relaxation of MR suspensions. We have synthesized monodisperse neutrally buoyant MR suspensions by density matching stabilized ferrofluid emulsion droplets with D2O. This allows us to probe the dynamics of the dipolar chains using light scattering without gravitational, interfacial, and polydispersity effects to resolve the short-wavelength dynamics of the dipolar chains. We used diffusing wave spectroscopy to measure these dynamics. The particle displacements at short times that show an independence to the field strength, but at long times exhibit a constrained, sub-diffusive motion that slows as the dipole strength is increased. The experiments are in good qualitative agreement with Brownian dynamics simulations of dipolar chains. Although there have been several important and detailed studies of the structure and interactions in MR suspensions, there has not been conclusive evidence that supports or contradicts the HT model prediction that long-range interactions exist between

  12. Structural and electromagnetic properties of double C chains decorated zigzag silicene nanoribbon

    NASA Astrophysics Data System (ADS)

    Song, Yu-Ling; Zhang, Jian-Min; Lu, Dao-Bang; Xu, Ke-Wei

    2014-02-01

    Using the first-principles calculation, we investigate the structural and electromagnetic properties of the zigzag edge Si nanoribbons (ZSiNRs) decorated with double C chains. The results show that double C chains decorated ZSiNRs are always metallic independent of the ribbon width. The defect states contributed from double C chains are composed of two degenerated bands across the Fermi level. The perfect ZSiNR has a FM ground state, while double C chains decorated one have an AFM ground state. The C chains are always close to straight ones thereby resulting in a transverse contraction near the C chains and thus the ribbon width. The C-Si bond displays an ionic binding feature and the C-H bond is a typical covalent one because of the electronegativity and the bound force difference between H, C and Si atoms.

  13. Atom-atom inelastic collisions and three-body atomic recombination in weakly ionized argon plasmas

    NASA Technical Reports Server (NTRS)

    Braun, C. G.; Kunc, J. A.

    1989-01-01

    A stationary collisional-radiative model including both inelastic electron-atom and atom-atom collisions is used to examine nonequilibrium weakly ionized argon plasmas with atomic densities 10 to the 16th to 10 to the 20th/cu cm, temperatures below 6000 K, and with different degrees of radiation trapping. It is shown that three-body atomic recombination becomes important at high particle densities. Comparison is made between the present approach and Thomson's theory for atomic recombination.

  14. Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra.

    PubMed

    Mauri, F; Vast, N; Pickard, C J

    2001-08-20

    Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural information from experimental NMR spectra. B4C can be viewed as an arrangement of 3-atom linear chains and 12-atom icosahedra. According to our results, all the chains have a CBC structure. Most of the icosahedra have a B11C structure with the C atom placed in a polar site, and a few percent have a B (12) structure or a B10C2 structure with the two C atoms placed in two antipodal polar sites.

  15. Atomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic Graphite.

    PubMed

    Chin, Yiing; Panduwinata, Dwi; Sintic, Maxine; Sum, Tze Jing; Hush, Noel S; Crossley, Maxwell J; Reimers, Jeffrey R

    2011-01-20

    The atomic structure of the chains of an alkyl porphyrin (5,10,15,20-tetranonadecylporphyrin) self-assembled monolayer (SAM) at the solid/liquid interface of highly ordered pyrolytic graphite (HOPG) and 1-phenyloctane is resolved using calibrated scanning tunneling microscopy (STM), density functional theory (DFT) image simulations, and ONIOM-based geometry optimizations. While atomic structures are often readily determined for porphyrin SAMs, the determination of the structure of alkyl-chain connections has not previously been possible. A graphical calibration procedure is introduced, allowing accurate observation of SAM lattice parameters, and, of the many possible atomic structures modeled, only the lowest-energy structure obtained was found to predict the observed lattice parameters and image topography. Hydrogen atoms are shown to provide the conduit for the tunneling current through the alkyl chains.

  16. Building an efficient supply chain.

    PubMed

    Scalise, Dagmara

    2005-08-01

    Realizing at last that supply chain management can produce efficiencies and save costs, hospitals are beginning to adopt practices from other industries, such as the concept of extended supply chains, to improve product flow. They're also investing in enterprise planning resource software, radio frequency identification and other technologies, using quality data to drive standardization and streamlining processes.

  17. Verifying the Hanging Chain Model

    ERIC Educational Resources Information Center

    Karls, Michael A.

    2013-01-01

    The wave equation with variable tension is a classic partial differential equation that can be used to describe the horizontal displacements of a vertical hanging chain with one end fixed and the other end free to move. Using a web camera and TRACKER software to record displacement data from a vibrating hanging chain, we verify a modified version…

  18. Electrochemical preparation of carbon chains and nanoparticles

    NASA Astrophysics Data System (ADS)

    Kavan, Ladislav

    1999-09-01

    The composite of carbon with alkali metal fluoride, C-MF(M=Li, Na) was prepared by cathodic defluorination of perfluorinated hydrocarbons at room temperature. Raman spectra of C-MF from PTFE indicate carbon chains (oligoynes, 1974-2024 cm-1) in addition to graphite-like carbon (1300-1500 cm-1). The oligoyne-containing carbon is partly selforganized by cross linking towards graphene. Highly-organized carbons were prepared from friction-deposited PTFE films. AFM confirms perfect ordering of the precursor molecules (up to atomic resolution), but the corresponding carbonization product is rapidly reconstructed upon contact to air. Raman spectra of oriented carbons display high conjugation lengths (up to 18 sp-bonded carbon atoms). Cyclic perfluorinated precursors are also smoothly defluorinated to elemental carbon. TEM indicates that these carbons contain about 1% of carbonaceous nanoparticles, i.e. nanotubes and onions. Also small quantity of fullerene C60(≈0.01%) was detected in the toluene extract.

  19. Atomic resolution holography.

    PubMed

    Hayashi, Kouichi

    2014-11-01

    Atomic resolution holography, such as X-ray fluorescence holography (XFH)[1] and photoelectron holography (PH), has the attention of researcher as an informative local structure analysis, because it provides three dimensional atomic images around specific elements within a range of a few nanometers. It can determine atomic arrangements around a specific element without any prior knowledge of structures. It is considered that the atomic resolution holographic is a third method of structural analysis at the atomic level after X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS). As known by many researchers, XRD and XAFS are established methods that are widespread use in various fields. XRD and XAFS provide information on long-range translational periodicities and very local environments, respectively, whereas the atomic resolution holography gives 3D information on the local order and can visualize surrounding atoms with a large range of coordination shells. We call this feature "3D medium-range local structure observation".In addition to this feature, the atomic resolution holography is very sensitive to the displacement of atoms from their ideal positions, and one can obtain quantitative information about local lattice distortions by analyzing reconstructed atomic images[2] When dopants with different atomic radii from the matrix elements are present, the lattices around the dopants are distorted. However, using the conventional methods of structural analysis, one cannot determine the extent to which the local lattice distortions are preserved from the dopants. XFH is a good tool for solving this problem.Figure 1 shows a recent achievement on a relaxor ferroelectric of Pb(Mg1/3Nb2/3)O3 (PMN) using XFH. The structural studies of relaxor ferroelectrics have been carried out by X-ray or neutron diffractions, which suggested rhombohedral distortions of their lattices. However, their true pictures have not been obtained, yet. The Nb Kα holograms showed

  20. Developing sustainable food supply chains.

    PubMed

    Smith, B Gail

    2008-02-27

    This paper reviews the opportunities available for food businesses to encourage consumers to eat healthier and more nutritious diets, to invest in more sustainable manufacturing and distribution systems and to develop procurement systems based on more sustainable forms of agriculture. The important factors in developing more sustainable supply chains are identified as the type of supply chain involved and the individual business attitude to extending responsibility for product quality into social and environmental performance within their own supply chains. Interpersonal trust and working to standards are both important to build more sustainable local and many conserved food supply chains, but inadequate to transform mainstream agriculture and raw material supplies to the manufactured and commodity food markets. Cooperation among food manufacturers, retailers, NGOs, governmental and farmers' organizations is vital in order to raise standards for some supply chains and to enable farmers to adopt more sustainable agricultural practices. PMID:17766237

  1. Atomic oxygen stimulated outgassing

    NASA Technical Reports Server (NTRS)

    Linton, Roger C.; Reynolds, John M.

    1991-01-01

    The passive Long Duration Exposure Facility (LDEF) Experiment A0034, Atomic Oxygen Simulated Outgassing, consisted of two identical one-sixth tray modules, exposing selected thermal control coatings to atomic oxygen and the combined space environment on the leading edge and, for reference, to the relative wake environment on the trailing edge. Optical mirrors were included adjacent to the thermal coatings for deposition of outgassing products. Ultraviolet grade windows and metal covers were provided for additional assessment of the effects of the various environmental factors. Preliminary results indicate that orbital atomic oxygen is both a degrading and a optically restorative factor in the thermo-optical properties of selected thermal coatings. There is evidence of more severe optical degradation on collector mirrors adjacent to coatings that were exposed to the RAM-impinging atomic oxygen. This evidence of atomic oxygen stimulated outgassing is discussed in relation to alternative factors that could affect degradation. The general effects of the space environment on the experiment hardware as well as the specimens are discussed.

  2. Neurofilament light chain

    PubMed Central

    Lu, Ching-Hua; Macdonald-Wallis, Corrie; Gray, Elizabeth; Pearce, Neil; Petzold, Axel; Norgren, Niklas; Giovannoni, Gavin; Fratta, Pietro; Sidle, Katie; Fish, Mark; Orrell, Richard; Howard, Robin; Talbot, Kevin; Greensmith, Linda; Kuhle, Jens

    2015-01-01

    Objective: To test blood and CSF neurofilament light chain (NfL) levels in relation to disease progression and survival in amyotrophic lateral sclerosis (ALS). Methods: Using an electrochemiluminescence immunoassay, NfL levels were measured in samples from 2 cohorts of patients with sporadic ALS and healthy controls, recruited in London (ALS/control, plasma: n = 103/42) and Oxford (ALS/control, serum: n = 64/36; paired CSF: n = 38/20). NfL levels in patients were measured at regular intervals for up to 3 years. Change in ALS Functional Rating Scale–Revised score was used to assess disease progression. Survival was evaluated using Cox regression and Kaplan–Meier analysis. Results: CSF, serum, and plasma NfL discriminated patients with ALS from healthy controls with high sensitivity (97%, 89%, 90%, respectively) and specificity (95%, 75%, 71%, respectively). CSF NfL was highly correlated with serum levels (r = 0.78, p < 0.0001). Blood NfL levels were approximately 4 times as high in patients with ALS compared with controls in both cohorts, and maintained a relatively constant expression during follow-up. Blood NfL levels at recruitment were strong, independent predictors of survival. The highest tertile of blood NfL at baseline had a mortality hazard ratio of 3.91 (95% confidence interval 1.98–7.94, p < 0.001). Conclusion: Blood-derived NfL level is an easily accessible biomarker with prognostic value in ALS. The individually relatively stable levels longitudinally offer potential for NfL as a pharmacodynamic biomarker in future therapeutic trials. Classification of evidence: This report provides Class III evidence that the NfL electrochemiluminescence immunoassay accurately distinguishes patients with sporadic ALS from healthy controls. PMID:25934855

  3. Odd-even chain packing, molecular and thermal models for some long chain sodium(I) n-alkanoates

    NASA Astrophysics Data System (ADS)

    Nelson, Peter N.; Ellis, Henry A.

    2014-10-01

    A homologous series of sodium(I) n-alkanoates, NaCnH2n-1O2, with chain lengths n = 8-18, inclusive, have been synthesized and their structural and thermal properties investigated via Fourier Transform Infrared and Solid State 13C NMR spectroscopies, X-ray powder diffraction, Thermogravimetry, Differential Scanning Calorimetry, Polarizing light microscopy and variable temperature Infrared spectroscopy. The measurements show that metal-carboxylate coordination is via asymmetric chelating bidentate bonding with extensive carboxyl group inter-molecular interactions in which four oxygen atoms are bonded tetrahedrally to a sodium atom. Furthermore, the compounds crystallize in a monoclinic crystal system with the hydrocarbon chains in the fully extended all-trans conformation, advancing along the c-axis. Moreover, the chains are packed as tilted (θ ∼ 63°), non-overlapping, tail-to-tail lamellar bilayers that are not in the same plane, within a lamellar. Though these compounds are nearly isostructural, there are subtle differences in the packing of the hydrocarbon chains in the crystal lattice, resulting in odd-even alternation in the terminal methyl group asymmetric stretching vibration and chemical shift. These differences arise from the relative vertical distances between hydrocarbon planes within the lamellar; such that, for odd-chain compounds, larger inter-planar distances result in less efficient packing in the crystal lattice and hence, lower inter-planar van der Waals interactions between hydrocarbon chains. Thermal traces, for all compounds, show several partially reversible solid-solid pre-melting transitions associated with different degrees of gauche conformers in the alkyl chains. The reversible gauche-trans isomerism, of the methylene groups, is kinetically controlled; hence, super-cooling of the melt and other transitions, are observed for all compounds. The kinetics of chain reversion follow the exponential law of nucleation, though complicated by

  4. Computer Modeling Of Atomization

    NASA Technical Reports Server (NTRS)

    Giridharan, M.; Ibrahim, E.; Przekwas, A.; Cheuch, S.; Krishnan, A.; Yang, H.; Lee, J.

    1994-01-01

    Improved mathematical models based on fundamental principles of conservation of mass, energy, and momentum developed for use in computer simulation of atomization of jets of liquid fuel in rocket engines. Models also used to study atomization in terrestrial applications; prove especially useful in designing improved industrial sprays - humidifier water sprays, chemical process sprays, and sprays of molten metal. Because present improved mathematical models based on first principles, they are minimally dependent on empirical correlations and better able to represent hot-flow conditions that prevail in rocket engines and are too severe to be accessible for detailed experimentation.

  5. Atomic Force Microscope

    SciTech Connect

    Day, R.D.; Russell, P.E.

    1988-12-01

    The Atomic Force Microscope (AFM) is a recently developed instrument that has achieved atomic resolution imaging of both conducting and non- conducting surfaces. Because the AFM is in the early stages of development, and because of the difficulty of building the instrument, it is currently in use in fewer than ten laboratories worldwide. It promises to be a valuable tool for obtaining information about engineering surfaces and aiding the .study of precision fabrication processes. This paper gives an overview of AFM technology and presents plans to build an instrument designed to look at engineering surfaces.

  6. Hirshfeld atom refinement

    PubMed Central

    Capelli, Silvia C.; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

    2014-01-01

    Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu’s), all other structural parameters agree within less than 2 csu’s. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å. PMID:25295177

  7. Iowa Powder Atomization Technologies

    ScienceCinema

    None

    2016-07-12

    The same atomization effect seen in a fuel injector is being applied to titanium metal resulting in fine titanium powders that are less than half the width of a human hair. Titanium melts above 3,000°F and is highly corrosive therefore requiring specialized containers. The liquid titanium is poured through an Ames Laboratory - USDOE patented tube which is intended to increase the energy efficiency of the atomization process, which has the ability to dramatically decrease the cost of fine titanium powders. This novel process could open markets for green manufacturing of titanium components from jet engines to biomedical implants.

  8. Iowa Powder Atomization Technologies

    SciTech Connect

    2012-01-01

    The same atomization effect seen in a fuel injector is being applied to titanium metal resulting in fine titanium powders that are less than half the width of a human hair. Titanium melts above 3,000°F and is highly corrosive therefore requiring specialized containers. The liquid titanium is poured through an Ames Laboratory - USDOE patented tube which is intended to increase the energy efficiency of the atomization process, which has the ability to dramatically decrease the cost of fine titanium powders. This novel process could open markets for green manufacturing of titanium components from jet engines to biomedical implants.

  9. Atom Tunneling in Chemistry.

    PubMed

    Meisner, Jan; Kästner, Johannes

    2016-04-25

    Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom tunneling can be indirectly detected by temperature-independent rate constants at low temperature or by enhanced kinetic isotope effects. In contrast, the influence of tunneling on the reaction rates can be monitored directly through computational investigations. The tunnel effect, for example, changes reaction paths and branching ratios, enables chemical reactions in an astrochemical environment that would be impossible by thermal transition, and influences biochemical processes. PMID:26990917

  10. Atomization and Mixing Study

    NASA Technical Reports Server (NTRS)

    Ferrenberg, A.; Hunt, K.; Duesberg, J.

    1985-01-01

    The primary objective was the obtainment of atomization and mixing performance data for a variety of typical liquid oxygen/hydrocarbon injector element designs. Such data are required to establish injector design criteria and to provide critical inputs to liquid rocket engine combustor performance and stability analysis, and computational codes and methods. Deficiencies and problems with the atomization test equipment were identified, and action initiated to resolve them. Test results of the gas/liquid mixing tests indicated that an assessment of test methods was required. A series of 71 liquid/liquid tests were performed.

  11. Korean atomic bomb victims.

    PubMed

    Sasamoto, Yukuo

    2009-01-01

    After colonizing Korea, Japan invaded China, and subsequently initiated the Pacific War against the United States, Britain, and their allies. Towards the end of the war, U.S. warplanes dropped atomic bombs on Hiroshima and Nagasaki, which resulted in a large number of Koreans who lived in Hiroshima and Nagasaki suffering from the effects of the bombs. The objective of this paper is to examine the history of Korea atomic bomb victims who were caught in between the U.S., Japan, the Republic of Korea (South Korea) and the Democratic People's Republic of Korea (North Korea).

  12. Korean atomic bomb victims.

    PubMed

    Sasamoto, Yukuo

    2009-01-01

    After colonizing Korea, Japan invaded China, and subsequently initiated the Pacific War against the United States, Britain, and their allies. Towards the end of the war, U.S. warplanes dropped atomic bombs on Hiroshima and Nagasaki, which resulted in a large number of Koreans who lived in Hiroshima and Nagasaki suffering from the effects of the bombs. The objective of this paper is to examine the history of Korea atomic bomb victims who were caught in between the U.S., Japan, the Republic of Korea (South Korea) and the Democratic People's Republic of Korea (North Korea). PMID:20521424

  13. Crystal-to-crystal transformation from a chain compound to a layered coordination polymer.

    PubMed

    Shi, Jinbiao; Zhang, Yan; Zhang, Bin; Zhu, Daoben

    2016-01-01

    A crystal-to-crystal transformation was observed from a green chain compound CuBr2(1,4-dioxane)2(H2O)2 (1) to a brown layered compound (CuBr2)3(1,4-dioxane)2 (2). The hydrogen bond connecting chains in were replaced by a μ-Br bridge in and the antiferromagnetic interaction between the metal atoms in became stronger than in 1. PMID:26600206

  14. Phonon localization and thermal rectification in asymmetric harmonic chains using a nonequilibrium Green's function formalism

    NASA Astrophysics Data System (ADS)

    Hopkins, Patrick E.; Serrano, Justin R.

    2009-11-01

    Thermal transport across one-dimensional atomic chains is studied using a harmonic nonequilibrium Green’s function formalism in the ballistic phonon transport regime. Introducing a mass impurity in the chain and mass loading in the thermal contacts leads to interference of phonon waves, which can be manipulated by varying the magnitude of the loading. This shows that thermal rectification is tunable in a completely harmonic system.

  15. Monte Carlo properties of the hydrocarbon chains of phospholipid molecules

    NASA Astrophysics Data System (ADS)

    Zhurkin, D. V.; Rabinovich, A. L.

    2015-02-01

    Properties of 65 chain hydrocarbon molecules in the unperturbed state are investigated using the Monte Carlo method at temperatures of 293, 303, and 313 K. Chains with the general structure CH3-(CH2) a -(CH=CH-CH2) d -(CH2) b -CH3 are considered. The number of carbon atoms in a skeleton N = 16, 18, 20, and 22; the number of cis-double bonds d = 0, 1, ..., 6. Conformations are generated with continuous varying of the angles of internal rotation around simple C-C bonds in the range of 0°-360°, the interdependence of each three angles along the chain is allowed for, and essential sampling is performed. Different properties of molecules are considered: the average maximum projections of hydrocarbon chains on their main axes of inertia, average squares of the radii of inertia, and relative fluctuations in the squares of the radii of inertia. The dependence of the calculated characteristics on the structural parameters of the chains is investigated.

  16. Chain conformational and physicochemical properties of fucoidans from sea cucumber.

    PubMed

    Xu, Xiaoqi; Xue, Changhu; Chang, Yaoguang; Wang, Jun; Jiang, Kunhao

    2016-11-01

    Although fucoidans from sea cucumber (SC-FUCs) have been proven as potential bioactive polysaccharides and functional food ingridents, their chain conformation and physicochemical properties were still poorly understood. This study investigated the chain conformation of fucoidans from sea cucumber Acaudina molpadioides (Am-FUC), Isostichopus badionotus (Ib-FUC) and Apostichopus japonicus (Aj-FUC), of which primary structure has been recently clarified. Chain conformation parameters demonstrated that studied SC-FUCs adopted random coil conformation in 150mM NaCl solution (pH 7.4). Based on the worm-like cylinder model and atomic force microscopy, the chain stiffness of SC-FUCs was further evaluated as Am-FUC≈Ib-FUC>Aj-FUC. It was suggested that the existence of branch structure increased the chain flexibility, while sulfated pattern exerted limited influence. SC-FUCs demonstrated shear-thinning rheological behavior and negative charge. Am-FUC possessed a higher thermostability than Ib-FUC and Aj-FUC. These results have important implications for understanding the molecular characteristics of SC-FUCs, which could facilitate their further application.

  17. Chain conformational and physicochemical properties of fucoidans from sea cucumber.

    PubMed

    Xu, Xiaoqi; Xue, Changhu; Chang, Yaoguang; Wang, Jun; Jiang, Kunhao

    2016-11-01

    Although fucoidans from sea cucumber (SC-FUCs) have been proven as potential bioactive polysaccharides and functional food ingridents, their chain conformation and physicochemical properties were still poorly understood. This study investigated the chain conformation of fucoidans from sea cucumber Acaudina molpadioides (Am-FUC), Isostichopus badionotus (Ib-FUC) and Apostichopus japonicus (Aj-FUC), of which primary structure has been recently clarified. Chain conformation parameters demonstrated that studied SC-FUCs adopted random coil conformation in 150mM NaCl solution (pH 7.4). Based on the worm-like cylinder model and atomic force microscopy, the chain stiffness of SC-FUCs was further evaluated as Am-FUC≈Ib-FUC>Aj-FUC. It was suggested that the existence of branch structure increased the chain flexibility, while sulfated pattern exerted limited influence. SC-FUCs demonstrated shear-thinning rheological behavior and negative charge. Am-FUC possessed a higher thermostability than Ib-FUC and Aj-FUC. These results have important implications for understanding the molecular characteristics of SC-FUCs, which could facilitate their further application. PMID:27516290

  18. Atomic-scale dynamics of triangular hole growth in monolayer hexagonal boron nitride under electron irradiation

    NASA Astrophysics Data System (ADS)

    Ryu, Gyeong Hee; Park, Hyo Ju; Ryou, Junga; Park, Jinwoo; Lee, Jongyeong; Kim, Gwangwoo; Shin, Hyeon Suk; Bielawski, Christopher W.; Ruoff, Rodney S.; Hong, Suklyun; Lee, Zonghoon

    2015-06-01

    The production of holes by electron beam irradiation in hexagonal boron nitride (hBN), which has a lattice similar to that of graphene, is monitored over time using atomic resolution transmission electron microscopy. The holes appear to be initiated by the formation of a vacancy of boron and grow in a manner that retains an overall triangular shape. The hole growth process involves the formation of single chains of B and N atoms and is accompanied by the ejection of atoms and bundles of atoms along the hole edges, as well as atom migration. These observations are compared to density functional theory calculations and molecular dynamics simulations.The production of holes by electron beam irradiation in hexagonal boron nitride (hBN), which has a lattice similar to that of graphene, is monitored over time using atomic resolution transmission electron microscopy. The holes appear to be initiated by the formation of a vacancy of boron and grow in a manner that retains an overall triangular shape. The hole growth process involves the formation of single chains of B and N atoms and is accompanied by the ejection of atoms and bundles of atoms along the hole edges, as well as atom migration. These observations are compared to density functional theory calculations and molecular dynamics simulations. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01473e

  19. Spatially resolved photoionization of ultracold atoms on an atom chip

    SciTech Connect

    Kraft, S.; Guenther, A.; Fortagh, J.; Zimmermann, C.

    2007-06-15

    We report on photoionization of ultracold magnetically trapped Rb atoms on an atom chip. The atoms are trapped at 5 {mu}K in a strongly anisotropic trap. Through a hole in the chip with a diameter of 150 {mu}m, two laser beams are focused onto a fraction of the atomic cloud. A first laser beam with a wavelength of 778 nm excites the atoms via a two-photon transition to the 5D level. With a fiber laser at 1080 nm the excited atoms are photoionized. Ionization leads to depletion of the atomic density distribution observed by absorption imaging. The resonant ionization spectrum is reported. The setup used in this experiment is suitable not only to investigate mixtures of Bose-Einstein condensates and ions but also for single-atom detection on an atom chip.

  20. Food Chain Security and Vulnerability

    NASA Astrophysics Data System (ADS)

    Brunet, Sébastien; Delvenne, Pierre; Claisse, Frédéric

    In our contemporary societies, the food chain could be defined as a macro-technical system, which depends on a wide variety of actors and risks analysis methods. In this contribution, risks related to the food chain are defined in terms of "modern risks" (Beck 1992). The whole national economic sector of food production/distribution is vulnerable to a local accident, which can affect the functioning of food chain, the export programs and even the political system. Such a complex socio-technical environment is undoubtedly vulnerable to intentional act such as terrorism.

  1. New-generation amber united-atom force field.

    PubMed

    Yang, Lijiang; Tan, Chun-Hu; Hsieh, Meng-Juei; Wang, Junmei; Duan, Yong; Cieplak, Piotr; Caldwell, James; Kollman, Peter A; Luo, Ray

    2006-07-01

    We have developed a new-generation Amber united-atom force field for simulations involving highly demanding conformational sampling such as protein folding and protein-protein binding. In the new united-atom force field, all hydrogens on aliphatic carbons in all amino acids are united with carbons except those on Calpha. Our choice of explicit representation of all protein backbone atoms aims at minimizing perturbation to protein backbone conformational distributions and to simplify development of backbone torsion terms. Tests with dipeptides and solvated proteins show that our goal is achieved quite successfully. The new united-atom force field uses the same new RESP charging scheme based on B3LYP/cc-pVTZ//HF/6-31g** quantum mechanical calculations in the PCM continuum solvent as that in the Duan et al. force field. van der Waals parameters are empirically refitted starting from published values with respect to experimental solvation free energies of amino acid side-chain analogues. The suitability of mixing new point charges and van der Waals parameters with existing Amber covalent terms is tested on alanine dipeptide and is found to be reasonable. Parameters for all new torsion terms are refitted based on the new point charges and the van der Waals parameters. Molecular dynamics simulations of three small globular proteins in the explicit TIP3P solvent are performed to test the overall stability and accuracy of the new united-atom force field. Good agreements between the united-atom force field and the Duan et al. all-atom force field for both backbone and side-chain conformations are observed. In addition, the per-step efficiency of the new united-atom force field is demonstrated for simulations in the implicit generalized Born solvent. A speedup around two is observed over the Duan et al. all-atom force field for the three tested small proteins. Finally, the efficiency gain of the new united-atom force field in conformational sampling is further demonstrated

  2. Atomic Oxygen Task

    NASA Technical Reports Server (NTRS)

    Hadaway, James B.

    1997-01-01

    This report details work performed by the Center for Applied Optics (CAO) at the University of Alabama in Huntsville (UAH) on the contract entitled 'Atomic Oxygen Task' for NASA's Marshall Space Flight Center (contract NAS8-38609, Delivery Order 109, modification number 1). Atomic oxygen effects on exposed materials remain a critical concern in designing spacecraft to withstand exposure in the Low Earth Orbit (LEO) environment. The basic objective of atomic oxygen research in NASA's Materials & Processes (M&P) Laboratory is to provide the solutions to material problems facing present and future space missions. The objective of this work was to provide the necessary research for the design of specialized experimental test configurations and development of techniques for evaluating in-situ space environmental effects, including the effects of atomic oxygen and electromagnetic radiation on candidate materials. Specific tasks were performed to address materials issues concerning accelerated environmental testing as well as specifically addressing materials issues of particular concern for LDEF analysis and Space Station materials selection.

  3. INL Laboratory Scale Atomizer

    SciTech Connect

    C.R. Clark; G.C. Knighton; R.S. Fielding; N.P. Hallinan

    2010-01-01

    A laboratory scale atomizer has been built at the Idaho National Laboratory. This has proven useful for laboratory scale tests and has been used to fabricate fuel used in the RERTR miniplate experiments. This instrument evolved over time with various improvements being made ‘on the fly’ in a trial and error process.

  4. Chiral atomically thin films

    NASA Astrophysics Data System (ADS)

    Kim, Cheol-Joo; Sánchez-Castillo, A.; Ziegler, Zack; Ogawa, Yui; Noguez, Cecilia; Park, Jiwoong

    2016-06-01

    Chiral materials possess left- and right-handed counterparts linked by mirror symmetry. These materials are useful for advanced applications in polarization optics, stereochemistry and spintronics. In particular, the realization of spatially uniform chiral films with atomic-scale control of their handedness could provide a powerful means for developing nanodevices with novel chiral properties. However, previous approaches based on natural or grown films, or arrays of fabricated building blocks, could not offer a direct means to program intrinsic chiral properties of the film on the atomic scale. Here, we report a chiral stacking approach, where two-dimensional materials are positioned layer-by-layer with precise control of the interlayer rotation (θ) and polarity, resulting in tunable chiral properties of the final stack. Using this method, we produce left- and right-handed bilayer graphene, that is, a two-atom-thick chiral film. The film displays one of the highest intrinsic ellipticity values (6.5 deg μm–1) ever reported, and a remarkably strong circular dichroism (CD) with the peak energy and sign tuned by θ and polarity. We show that these chiral properties originate from the large in-plane magnetic moment associated with the interlayer optical transition. Furthermore, we show that we can program the chiral properties of atomically thin films layer-by-layer by producing three-layer graphene films with structurally controlled CD spectra.

  5. Bonds Between Atoms.

    ERIC Educational Resources Information Center

    Holden, Alan

    The field of inquiry into how atoms are bonded together to form molecules and solids crosses the borderlines between physics and chemistry encompassing methods characteristic of both sciences. At one extreme, the inquiry is pursued with care and rigor into the simplest cases; at the other extreme, suggestions derived from the more careful inquiry…

  6. Light antiprotonic atoms

    SciTech Connect

    Gotta, Detlev

    2005-10-19

    The present knowledge on strong-interaction effects in light antiprotonic atoms is reviewed. Data were obtained during the LEAR era, where the high flux made possible the use of high-resolution devices like semiconductor detectors and a crystal spectrometer. Open questions and possible extensions at the future antiproton facilities are discussed.

  7. Energy from the Atom.

    ERIC Educational Resources Information Center

    Smith, Patricia L.

    This curriculum guide was written to supplement fifth and sixth grade science units on matter and energy. It was designed to provide more in-depth material on the atom. The first part, "Teacher Guide," contains background information, biographical sketches of persons in the history of nuclear energy, vocabulary, answer sheets, management sheets…

  8. Rutherford-Bohr atom

    NASA Astrophysics Data System (ADS)

    Heilbron, J. L.

    1981-03-01

    Bohr used to introduce his attempts to explain clearly the principles of the quantum theory of the atom with an historical sketch, beginning invariably with the nuclear model proposed by Rutherford. That was sound pedagogy but bad history. The Rutherford-Bohr atom stands in the middle of a line of work initiated by J.J. Thomson and concluded by the invention of quantum mechanics. Thompson's program derived its inspiration from the peculiar emphasis on models characteristic of British physics of the 19th century. Rutherford's atom was a late product of the goals and conceptions of Victorian science. Bohr's modifications, although ultimately fatal to Thomson's program, initially gave further impetus to it. In the early 1920s the most promising approach to an adequate theory of the atom appeared to be the literal and detailed elaboration of the classical mechanics of multiply periodic orbits. The approach succeeded, demonstrating in an unexpected way the force of an argument often advanced by Thomson: because a mechanical model is richer in implications than the considerations for which it was advanced, it can suggest new directions of research that may lead to important discoveries.

  9. Atoms in Astronomy.

    ERIC Educational Resources Information Center

    Blanchard, Paul A.

    This booklet is part of an American Astronomical Society curriculum project designed to provide teaching materials to teachers of secondary school chemistry, physics, and earth science. A Basic Topics section discusses atomic structure, emphasizing states of matter at high temperature and spectroscopic analysis of light from the stars. A section…

  10. Atomism, Pragmatism, Holism.

    ERIC Educational Resources Information Center

    Miller, John P.

    1986-01-01

    Examines three world views influencing curriculum development--atomism (underpinning competency-based education), pragmatism (promoting inquiry-based approaches), amd holism (associated with confluent or Waldorf education). Holism embodies the perennial philosophy and attempts to integrate cognitive, affective, and transpersonal dimensions,…

  11. Chiral atomically thin films

    NASA Astrophysics Data System (ADS)

    Kim, Cheol-Joo; Sánchez-Castillo, A.; Ziegler, Zack; Ogawa, Yui; Noguez, Cecilia; Park, Jiwoong

    2016-06-01

    Chiral materials possess left- and right-handed counterparts linked by mirror symmetry. These materials are useful for advanced applications in polarization optics, stereochemistry and spintronics. In particular, the realization of spatially uniform chiral films with atomic-scale control of their handedness could provide a powerful means for developing nanodevices with novel chiral properties. However, previous approaches based on natural or grown films, or arrays of fabricated building blocks, could not offer a direct means to program intrinsic chiral properties of the film on the atomic scale. Here, we report a chiral stacking approach, where two-dimensional materials are positioned layer-by-layer with precise control of the interlayer rotation (θ) and polarity, resulting in tunable chiral properties of the final stack. Using this method, we produce left- and right-handed bilayer graphene, that is, a two-atom-thick chiral film. The film displays one of the highest intrinsic ellipticity values (6.5 deg μm-1) ever reported, and a remarkably strong circular dichroism (CD) with the peak energy and sign tuned by θ and polarity. We show that these chiral properties originate from the large in-plane magnetic moment associated with the interlayer optical transition. Furthermore, we show that we can program the chiral properties of atomically thin films layer-by-layer by producing three-layer graphene films with structurally controlled CD spectra.

  12. Conformal atoms in Supergravity

    NASA Astrophysics Data System (ADS)

    Jankowski, Jakub

    2016-01-01

    In this note, we summarize recent attempts to construct holographic models of atoms and lattices in the context of applications to solid state physics. The simplest setup turned out to impose strong constraints on the choice of matter interactions of dual gravitational theory.

  13. Atomic collisions, inelastic indeed

    NASA Astrophysics Data System (ADS)

    Bercegol, Herve; Ferrando, Gwenael; Lehoucq, Roland

    At the turn of the twentieth century, a hot controversy raged about the ability of Boltzmann's framework to take care of irreversibility. The so-called Loschmidt's paradox progressively faded with time during the last hundred years, due to the predictive efficiency of statistical mechanics. However, one detail at the origin of the controversy - the elasticity of atomic collisions - was not completely challenged. A semi-classical treatment of two atoms interacting with the vacuum zero-point field permits to predict a friction force acting against the rotation of the pair of atoms. By its form and its level, the calculated torque is a candidate as a physical cause for diffusion of energy and angular momentum, and consequently for entropy growth. It opens the way to a revision of the standard vision of irreversibility. This presentation will focus on two points. First we will discuss the recent result in a broader context of electromagnetic interactions during microscopic collisions. The predicted friction phenomenon can be compared to and distinguished from Collision-Induced Emission and other types of inelastic collisions. Second we will investigate the consequences of the friction torque on calculated trajectories of colliding atoms, quantifying the generation of dimers linked by dispersion forces.

  14. Radioecological studies in Korea atomic energy research institute, KAERI.

    PubMed

    Choi, Yong-Ho; Lim, Kwang-Muk; Jun, In; Keum, Dong-Kwon; Han, Moon-Hee

    2011-07-01

    Regarding the assessment of the terrestrial food chain dose to man, radioecology may be the field that is focused on the transfer of radionuclides from environmental media to food crops. In Korea, the environmental transfer of radionuclides to staple food crops have been investigated at Korea Atomic Energy Research Institute (KAERI) for the last 25 y mainly through radiotracer experiments in greenhouses. As a result, several hundreds of parameter values for the prediction of the radionuclide transfer have been produced. Many of them appear in two recent publications of International Atomic Energy Agency. This paper outlines the KAERI's past radioecological work and introduces the ongoing research and future plans. PMID:21525043

  15. HPAM: Hirshfeld Partitioned Atomic Multipoles.

    PubMed

    Elking, Dennis M; Perera, Lalith; Pedersen, Lee G

    2012-02-01

    An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from l(max) = 0 (atomic charges) to l(max) = 4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank l(max) are shown to exactly reproduce ab initio molecular multipole moments of rank L for L ≤ l(max). In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only (l(max) = 0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used.

  16. Electronic spectroscopy of carbon chains and rings of astrophysical interest.

    PubMed

    Rice, C A; Maier, J P

    2013-07-11

    This perspective is concerned with laboratory measurements of the electronic spectra of carbon chains, rings, and their ions, including derivatives terminated by hydrogen and nitrogen atoms. The selected-species have relevance to astronomical observations through diffuse clouds, absorption features known as diffuse interstellar bands (DIBs). Two indications to decide which molecules should be studied are the observations of polar carbon chains in dense clouds by rotational spectroscopy and the knowledge that a certain number of these have electronic transitions in the DIB region. This information has been obtained initially by measurements of the electronic absorptions in 6 K neon matrixes using mass-selection. This was followed by the gas-phase observations using cavity ringdown and resonance enhanced techniques in combination with pulsed-supersonic discharge sources or via laser vaporization. The gas-phase spectra were then compared with DIB data, all with negative results, except for the detection of C3, but leading to upper limits of their column densities <10(12) cm–2. By reference to mm-wave absorption measurements in the diffuse medium, it is shown that, although species such as H2C3 are present there, the product of the expected column densities and oscillator strength of the transitions will lead to only very weak DIBs. The significant conclusion is that carbon chains and their derivatives containing hydrogen or nitrogen comprising up to a dozen atoms cannot be responsible for stronger DIBs. However, chains with an odd-number of carbon atoms, C17, C19, ···, have very intense transitions in the region above 4400 Å and remain attractive candidates. An uncertainty is the excited electronic state lifetime; if this is less than 70 fs, then the resulting absorptions would be too broad to be astronomically relevant. The electronic absorptions of some of the species studied bear a striking resemblance to DIB data. The two peaked rotational contour of the

  17. Reinforcement learning in supply chains.

    PubMed

    Valluri, Annapurna; North, Michael J; Macal, Charles M

    2009-10-01

    Effective management of supply chains creates value and can strategically position companies. In practice, human beings have been found to be both surprisingly successful and disappointingly inept at managing supply chains. The related fields of cognitive psychology and artificial intelligence have postulated a variety of potential mechanisms to explain this behavior. One of the leading candidates is reinforcement learning. This paper applies agent-based modeling to investigate the comparative behavioral consequences of three simple reinforcement learning algorithms in a multi-stage supply chain. For the first time, our findings show that the specific algorithm that is employed can have dramatic effects on the results obtained. Reinforcement learning is found to be valuable in multi-stage supply chains with several learning agents, as independent agents can learn to coordinate their behavior. However, learning in multi-stage supply chains using these postulated approaches from cognitive psychology and artificial intelligence take extremely long time periods to achieve stability which raises questions about their ability to explain behavior in real supply chains. The fact that it takes thousands of periods for agents to learn in this simple multi-agent setting provides new evidence that real world decision makers are unlikely to be using strict reinforcement learning in practice.

  18. Elastic properties of magnetosome chains

    NASA Astrophysics Data System (ADS)

    Kiani, Bahareh; Faivre, Damien; Klumpp, Stefan

    2015-04-01

    Magnetotactic bacteria swim and orient in the direction of a magnetic field thanks to the magnetosome chain, a cellular ‘compass needle’ that consists of a string of vesicle-enclosed magnetic nanoparticles aligned on a cytoskeletal filament. Here we investigate the mechanical properties of such a chain, in particular the bending stiffness. We determine the contribution of magnetic interactions to the bending stiffness and the persistence length of the chain. This contribution is comparable to, but typically smaller than the contribution of the semiflexible filament. For a chain of magnetic nanoparticles without a semiflexible filament, the linear configuration is typically metastable and the lowest energy structures are closed chains (flux closure rings) without a net magnetic moment that are thus not functional as a cellular compass. Our calculations show that the presence of the cytoskeletal filament stabilizes the chain against ring closure, either thermodynamically or kinetically, depending on the stiffness of the filament, confirming that such stabilization is one of the roles of this structure in these bacterial cells.

  19. Atom inlays performed at room temperature using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Sugimoto, Yoshiaki; Abe, Masayuki; Hirayama, Shinji; Oyabu, Noriaki; Custance, Óscar; Morita, Seizo

    2005-02-01

    The ability to manipulate single atoms and molecules laterally for creating artificial structures on surfaces is driving us closer to the ultimate limit of two-dimensional nanoengineering. However, experiments involving this level of manipulation have been performed only at cryogenic temperatures. Scanning tunnelling microscopy has proved, so far, to be a unique tool with all the necessary capabilities for laterally pushing, pulling or sliding single atoms and molecules, and arranging them on a surface at will. Here we demonstrate, for the first time, that it is possible to perform well-controlled lateral manipulations of single atoms using near-contact atomic force microscopy even at room temperature. We report the creation of 'atom inlays', that is, artificial atomic patterns formed from a few embedded atoms in the plane of a surface. At room temperature, such atomic structures remain stable on the surface for relatively long periods of time.

  20. Crystal structure of catena-poly[silver(I)-μ-l-tyrosinato-κ(2) O:N].

    PubMed

    Yousaf, Aqsa; Tahir, Muhammad Nawaz; Rauf, Abdul; Awan, Shafique Ahmad; Ahmad, Saeed

    2015-03-01

    The title compound, [Ag(C9H10NO3)] n , is a polymeric silver(I) complex of l-tyrosine. The Ag(I) atom is connected to N and O atoms of two different l-tyrosine ligands in an almost linear arrangement, with an N(i)-Ag-O1 bond angle of 173.4 (2)° [symmetry code: (i) x + 1, y, z]. The Ag-N(i) and Ag-O bond lengths are 2.156 (5) and 2.162 (4) Å, respectively. The polymeric chains extend along the crystallographic a axis. Strong hydrogen bonds of the N-H⋯O and O-H⋯O types and additional C-H⋯O inter-actions connect these chains into a double-layer polymeric network in the ab plane.

  1. Crystal structure of catena-poly[silver(I)-μ-l-tyrosinato-κ(2) O:N].

    PubMed

    Yousaf, Aqsa; Tahir, Muhammad Nawaz; Rauf, Abdul; Awan, Shafique Ahmad; Ahmad, Saeed

    2015-03-01

    The title compound, [Ag(C9H10NO3)] n , is a polymeric silver(I) complex of l-tyrosine. The Ag(I) atom is connected to N and O atoms of two different l-tyrosine ligands in an almost linear arrangement, with an N(i)-Ag-O1 bond angle of 173.4 (2)° [symmetry code: (i) x + 1, y, z]. The Ag-N(i) and Ag-O bond lengths are 2.156 (5) and 2.162 (4) Å, respectively. The polymeric chains extend along the crystallographic a axis. Strong hydrogen bonds of the N-H⋯O and O-H⋯O types and additional C-H⋯O inter-actions connect these chains into a double-layer polymeric network in the ab plane. PMID:25844203

  2. Atomic contributions to bond dissociation energies in aliphatic hydrocarbons

    NASA Astrophysics Data System (ADS)

    Matta, Chérif F.; Castillo, Norberto; Boyd, Russell J.

    2006-11-01

    This paper explores the atomic contributions to the electronic vibrationless bond dissociation enthalpy (BDE) at 0K of the central C-C bond in straight-chain alkanes (CnH2n+2) and trans-alkenes (CnH2n) with an even number of carbon atoms, where n =2, 4, 6, 8. This is achieved using the partitioning of the total molecular energy according to the quantum theory of atoms in molecules by comparing the atomic energies in the intact molecule and its dissociation products. The study is conducted at the MP2(full)/6-311++G(d,p) level of theory. It is found that the bulk of the electronic energy necessary to sever a single C-C bond is not supplied by these two carbon atoms (the α-carbons) but instead by the atoms directly bonded to them. Thus, the burden of the electronic part of the BDE is primarily carried by the two hydrogens attached to each of the α-carbons and by the β-carbons. The effect drops off rapidly with distance along the hydrocarbon chain. The situation is more complex in the case of the double bond in alkenes, since here the burden is shared between the α-carbons as well as the atoms directly bonded to them, namely, again the α-hydrogens and the β-carbons. These observations may lead to a better understanding of the bond dissociation process and should be taken into account when locally dense basis sets are introduced to improve the accuracy of BDE calculations.

  3. Atomic environment energies in proteins defined from statistics of accessible and contact surface areas.

    PubMed

    Delarue, M; Koehl, P

    1995-06-01

    Atomic contact potentials are derived by statistical analysis of atomic surface contact areas versus atom type in a database of non-homologous protein structures. The atomic environment is characterized by the surface area accessible to solvent and the surface of contacts with polar and non-polar atoms. Four types of atoms are considered, namely neutral polar atoms from protein backbones and from protein side-chains, non-polar atoms and charged atoms. Potential energies delta Ej(E) are defined from the preference for an atom of type j to be in a given environment E compared to the expected value if everything was random; Boltzmann's law is then used to transform these preferences into energies. These new potentials very clearly discriminate misfolded from correct structural models. The performance of these potentials are critically assessed by monitoring the recognition of the native fold among a large number of alternative structural folding types (the hide-and-seek procedure), as well as by testing if the native sequence can be recovered from a large number of randomly shuffled sequences for a given 3D fold (a procedure similar to the inverse folding problem). We suggest that these potentials reflect the atomic short range non-local interactions in proteins. To characterise atomic solvation alone, similar potentials were derived as a function of the percentage of solvent-accessible area alone. These energies were found to agree reasonably well with the solvation formalism of Eisenberg and McLachlan.

  4. Structural and electronic properties of a single C chain doped zigzag silicene nanoribbon

    NASA Astrophysics Data System (ADS)

    Song, Yu-Ling; Zhang, Jian-Min; Lu, Dao-Bang; Xu, Ke-Wei

    2013-09-01

    The structural and electronic properties of zigzag edge silicene nanoribbons (ZSiNRs) doped with a single C chain have been studied by first-principles projector augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that the C chain is almost close to a straight one which results in a transverse contraction near C chain and thus the ribbon width. The C-Si and Si-H bonds are typical ionic bonds while the C-H bond is a covalence bond. ZSiNRs doped with a single C chain are all metallic independent of the position of the C chain. All these results have been explained satisfactory from the electronegativity difference and the bound force to the electrons because of the atom radius difference between the elements.

  5. Atomic Absorption, Atomic Fluorescence, and Flame Emission Spectrometry.

    ERIC Educational Resources Information Center

    Horlick, Gary

    1984-01-01

    This review is presented in six sections. Sections focus on literature related to: (1) developments in instrumentation, measurement techniques, and procedures; (2) performance studies of flames and electrothermal atomizers; (3) applications of atomic absorption spectrometry; (4) analytical comparisons; (5) atomic fluorescence spectrometry; and (6)…

  6. Effect of liquid film on atomizing performance in airblast atomizers

    NASA Astrophysics Data System (ADS)

    Zhao, Qishou; Gan, Xiaohua

    1991-08-01

    Results are presented from a comprehensive consideration of the relationship between experimental data obtained in the course of several years on atomization characteristics and both (1) liquid film thickness and (2) airblast atomizer dynamic characteristics. It is noted that no liquid accumulation arises at the atomizer's edges.

  7. Interfacing ultracold atoms and mechanical oscillators on an atom chip

    NASA Astrophysics Data System (ADS)

    Treutlein, Philipp

    2010-03-01

    Ultracold atoms can be trapped and coherently manipulated close to a chip surface using atom chip technology. This opens the exciting possibility of studying interactions between atoms and on-chip solid-state systems such as micro- and nanostructured mechanical oscillators. One goal is to form hybrid quantum systems, in which atoms are used to read out, cool, and coherently manipulate the oscillators' state. In our work, we investigate different coupling mechanisms between ultracold atoms and mechanical oscillators. In a first experiment, we use atom-surface forces to couple the vibrations of a mechanical cantilever to the motion of a Bose-Einstein condensate in a magnetic microtrap on an atom chip. The atoms are trapped at about one micrometer distance from the cantilever surface. We make use of the coupling to read out the cantilever vibrations with the atoms and observe resonant coupling to several well-resolved mechanical modes of the condensate. In a second experiment, we investigate coupling via a 1D optical lattice that is formed by a laser beam retroreflected from a SiN membrane oscillator. The optical lattice serves as a `transfer rod' that couples vibrations of the membrane to the atoms and vice versa. We point out that the strong coupling regime can be reached in coupled atom-oscillator systems by placing both the atoms and the oscillator in a high-finesse optical cavity.

  8. Optical atomic clocks

    NASA Astrophysics Data System (ADS)

    Poli, N.; Oates, C. W.; Gill, P.; Tino, G. M.

    2013-12-01

    In the last ten years extraordinary results in time and frequency metrology have been demonstrated. Frequency-stabilization techniques for continuous-wave lasers and femtosecond optical frequency combs have enabled a rapid development of frequency standards based on optical transitions in ultra-cold neutral atoms and trapped ions. As a result, today's best performing atomic clocks tick at an optical rate and allow scientists to perform high-resolution measurements with a precision approaching a few parts in 1018. This paper reviews the history and the state of the art in optical-clock research and addresses the implementation of optical clocks in a possible future redefinition of the SI second as well as in tests of fundamental physics.

  9. Atom scattering from metals

    NASA Astrophysics Data System (ADS)

    Hayes, W. W.

    In the initial portion of this dissertation studies of Ar scattering from Ru(0001) at thermal and hyperthermal energies are compared to calculations with classical scattering theory. These data exhibited a number of characteristics that are unusual in comparison to other systems for which atomic beam experiments have been carried out under similar conditions. The measured energy losses were unusually small. Some of the angular distributions exhibited an anomalous shoulder feature in addition to a broad peak near the specular direction and quantum mechanical diffraction was observed under conditions for which it was not expected. Many of the unusual features observed in the measurements are explained, but only upon using an effective surface mass of 2.3 Ru atomic masses, which implies collective effects in the Ru crystal. The large effective mass, because it leads to substantially larger Debye-Waller factors, explains and confirms the observations of diffraction features. It also leads to the interesting conclusion that Ru is a metal for which atomic beam scattering measurements in the purely quantum mechanical regime, where diffraction and single-phonon creation are dominant, should be possible not only with He atoms, but with many other atomic species with larger masses. A useful theoretical expression for interpreting and analyzing observed scattering intensity spectra for atomic and molecular collisions with surfaces is the differential reflection coefficient for a smooth, vibrating surface. This differential reflection coefficient depends on a parameter, usually expressed in dimensions of velocity, that arises due to correlated motions of neighboring regions of the surface and can be evaluated if the polarization vectors of the phonons near the surface are known. As a part of this dissertation experimental conditions are suggested under which this velocity paramenter may be more precisely measured than it has been in the past. Experimental data for scattering

  10. Atomic Disorder in Tetrahedrite

    NASA Astrophysics Data System (ADS)

    Salasin, John Robert; Chakoumakos, Bryan; Rawn, Claudia; May, Andrew; Lara-Curzio, Edgar; McGuire, Michael; Cao, Huibo

    2015-03-01

    Thermoelectrics (TE) are materials which turn heat energy into electrical energy with applications spanning multiple disciplines including space exploration, Peltier cooling, and engine efficiency. Tetrahedrite is a copper sulfosalt with the general formula Cu12-xMx(Sb,As)4S13. Where M denotes a Cu2+ site frequently replaced in natural tetrahedrite with Zn, Fe, Hg, or Mn. It has a cubic structure with an I-43m symmetry, a = 10.4 Å, and only a handful of adjustable parameters. This structural study corroborates theoretical calculations on atomic disorder. Positional disorder of the trigonally coordinated Cu(2) site is suggested from the temperature dependence of the atomic displacement parameters determine from single-crystal x-ray and neutron diffraction. The displacements are extremely anisotropic for Cu(2) with a maximum rms static displacement of ~ 0.25 Å.

  11. Cavity enhanced atomic magnetometry

    PubMed Central

    Crepaz, Herbert; Ley, Li Yuan; Dumke, Rainer

    2015-01-01

    Atom sensing based on Faraday rotation is an indispensable method for precision measurements, universally suitable for both hot and cold atomic systems. Here we demonstrate an all-optical magnetometer where the optical cell for Faraday rotation spectroscopy is augmented with a low finesse cavity. Unlike in previous experiments, where specifically designed multipass cells had been employed, our scheme allows to use conventional, spherical vapour cells. Spherical shaped cells have the advantage that they can be effectively coated inside with a spin relaxation suppressing layer providing long spin coherence times without addition of a buffer gas. Cavity enhancement shows in an increase in optical polarization rotation and sensitivity compared to single-pass configurations. PMID:26481853

  12. Rotary cup slurry atomization

    NASA Astrophysics Data System (ADS)

    Sommer, H. T.; Marnicio, R. J.

    1983-06-01

    The theory of a two-phase flow in a rotating cup atomizer is described. The analysis considers the separation of the solid and liquid media thus realistically modeling the flow of two layers along the inner cup wall: a slurry of increasing solids concentration and a supernatent liquid layer. The analysis is based on the earlier work of Hinze and Milborn (1950) which addressed the flow within a rotary cup for a homogeneous liquid. The superimposition of a settling velocity under conditions of high centrifugal acceleration permits the extended analysis of the separation of the two phases. Appropriate boundary conditions have been applied to the film's free surface and the cup wall and to match the flow characteristics at the liquid-slurry interface. The changing slurry viscosity, increasing nonlinearly with growing solid loading, was also considered. A parameter study illustrates the potential for a cup design to provide optimal slurry and liquid film thicknesses for effective atomization.

  13. A Saturnian atom.

    PubMed

    Lee, E; Farrelly, D; Uzer, T

    1997-09-29

    In Bohr's original planetary model of the atom the electron moves along orbits of special geometric simplicity. While wave mechanics precludes the idea that a physical path could be ascribed to the electron, a classical or planetary atom can still be envisaged in which the electronic wavepacket neither spreads nor disperses as its center moves along the Kepler orbit, and this orbit is conned to a single plane in space. We show theoretically how an electronic wavepacket may be localized in this fashion in a similar way to ion confinement in a Penning trap. Because external fields are needed to keep the packet confined, a more fitting analogy than a planetary orbit is the motion of a charged dust grain in one of the rings of a giant planet such as Saturn.

  14. Probing starch-iodine interaction by atomic force microscopy.

    PubMed

    Du, Xiongwei; An, Hongjie; Liu, Zhongdong; Yang, Hongshun; Wei, Lijuan

    2014-01-01

    We explored the interaction of iodine with three crystalline type starches, corn, potato, and sweet potato starches using atomic force microscopy. Results revealed that starch molecules aggregated through interaction with iodine solution as well as iodine vapor. Detailed fine structures such as networks, chains, and super-helical structures were found in iodide solution tests. The nanostructures formed due to iodine adsorption could help to understand the formation and properties of the starch-iodine complex.

  15. Probing starch-iodine interaction by atomic force microscopy.

    PubMed

    Du, Xiongwei; An, Hongjie; Liu, Zhongdong; Yang, Hongshun; Wei, Lijuan

    2014-01-01

    We explored the interaction of iodine with three crystalline type starches, corn, potato, and sweet potato starches using atomic force microscopy. Results revealed that starch molecules aggregated through interaction with iodine solution as well as iodine vapor. Detailed fine structures such as networks, chains, and super-helical structures were found in iodide solution tests. The nanostructures formed due to iodine adsorption could help to understand the formation and properties of the starch-iodine complex. PMID:24338992

  16. Synthesis of a new element with atomic number Z=117

    SciTech Connect

    Oganessian, Yuri Ts.; Abdullin, F. Sh.; Bailey, P. D.; Benker, D. E.; Bennett, M. E.; Dmitriev, S.; Ezold, Julie G.; Hamilton, J. H.; Henderson, R.; Itkis, M. G.; Lobanov, Yu. V.; Mezentsev, A. N.; Moody, K.; Nelson, S. L.; Polyakov, A. N.; Porter, C. E.; Ramayya, A. V.; Riley, F. D.; Roberto, James B; Ryabinin, M. A.; Rykaczewski, Krzysztof Piotr; Sagaidak, R. N.; Shaughnessy, D.; Shirokovsky, I. V.; Stoyer, M.; Subbotin, V. G.; Sudowe, R.; Sukhov, A. M.; Tsyganov, Yu. S.; Utyonkov, V.; Voinov, A. A.; Vostokin, G. K.; Wilk, P. A.

    2010-01-01

    The discovery of a new chemical element with atomic number Z=117 is reported. The isotopes 293117 and 294117 were produced in fusion reactions between 48Ca and 249Bk. Decay chains involving eleven new nuclei were identified by means of the Dubna Gas Filled Recoil Separator. The measured decay properties show a strong rise of stability for heavier isotopes with Z111, validating the concept of the long sought island of enhanced stability for super-heavy nuclei.

  17. Atomic lighthouse effect.

    PubMed

    Máximo, C E; Kaiser, R; Courteille, Ph W; Bachelard, R

    2014-11-01

    We investigate the deflection of light by a cold atomic cloud when the light-matter interaction is locally tuned via the Zeeman effect using magnetic field gradients. This "lighthouse" effect is strongest in the single-scattering regime, where deviation of the incident field is largest. For optically dense samples, the deviation is reduced by collective effects, as the increase in linewidth leads to a decrease in magnetic field efficiency. PMID:25401364

  18. Atomic lighthouse effect

    NASA Astrophysics Data System (ADS)

    Máximo, C. E.; Kaiser, R.; Courteille, Ph. W.; Bachelard, R.

    2014-11-01

    We investigate the deflection of light by a cold atomic cloud when the light-matter interaction is locally tuned via the Zeeman effect using magnetic field gradients. This "lighthouse" effect is strongest in the single-scattering regime, where deviation of the incident field is largest. For optically dense samples, the deviation is reduced by collective effects, as the increase in linewidth leads to a decrease of the magnetic field efficiency.

  19. Semiclassical model for atoms

    PubMed Central

    Pearson, Ralph G.

    1981-01-01

    The energies of several two- and three-electron atoms, in both ground states and excited states, are calculated by a very simple semiclassical model. The only change from Bohr's original method is to replace definite orbits by probability distribution functions based on classical dynamics. The energies are better than Hartree-Fock values. There is still a need for an exchange-energy correction. Images PMID:16593047

  20. Atomic lighthouse effect.

    PubMed

    Máximo, C E; Kaiser, R; Courteille, Ph W; Bachelard, R

    2014-11-01

    We investigate the deflection of light by a cold atomic cloud when the light-matter interaction is locally tuned via the Zeeman effect using magnetic field gradients. This "lighthouse" effect is strongest in the single-scattering regime, where deviation of the incident field is largest. For optically dense samples, the deviation is reduced by collective effects, as the increase in linewidth leads to a decrease in magnetic field efficiency.

  1. Atomic properties of Lu+

    NASA Astrophysics Data System (ADS)

    Paez, Eduardo; Arnold, K. J.; Hajiyev, Elnur; Porsev, S. G.; Dzuba, V. A.; Safronova, U. I.; Safronova, M. S.; Barrett, M. D.

    2016-04-01

    Singly ionized lutetium has recently been suggested as a potential clock candidate. Here we report a joint experimental and theoretical investigation of Lu+. Measurements relevant to practical clock operation are made and compared to atomic structure calculations. Calculations of scalar and tensor polarizabilities for clock states over a range of wavelengths are also given. These results will be useful for future work with this clock candidate.

  2. ATOMIC AND MOLECULAR PHYSICS: Dynamic splitting and merging of an atom cloud on an atom chip

    NASA Astrophysics Data System (ADS)

    Ke, Min; Yan, Bo; Cheng, Feng; Wang, Yu-Zhu

    2009-11-01

    Chip-based atom interferometers bring together the advantages of atom chips and Bose-Einstein condensates. Their central prerequisite is that a condensate can be coherently split into two halves with a determined relative phase. This paper demonstrates the dynamical splitting and merging of an atom cloud with two U-wires on an atom chip. Symmetrical and asymmetrical splittings are realized by applying a bias field with different directions and magnitudes. The trajectories of the splitting are consistent with theoretical calculations. The atom chip is a good candidate for constructing an atom interferometer.

  3. Zitterbewegung in Cold Atoms

    NASA Astrophysics Data System (ADS)

    Penteado, Poliana; Egues, J. Carlos

    2013-03-01

    In condensed matter systems, the coupling between spatial and spin degrees of freedom through the spin-orbit (SO) interaction offers the possibility of manipulating the electron spin via its orbital motion. The proposal by Datta and Das of a `spin transistor' for example, highlights the use of the SO interaction to control the electron spin via electrical means. Recently, arrangements of crossed lasers and magnetic fields have been used to trap and cool atoms in optical lattices and also to create light-induced gauge potentials, which mimic the SO interactions in real solids. In this work, we investigate the Zitterbewegung in cold atoms by starting from the effective SO Hamiltonian derived in Ref.. Cross-dressed atoms as effective spins can provide a proper setting in which to observe this effect, as the relevant parameter range of SO strengths may be more easily attainable in this context. We find a variety of peculiar Zitterbewegung orbits in real and pseudo-spin spaces, e.g., cycloids and ellipses - all of which obtained with realistic parameters. This work is supported by FAPESP, CAPES and CNPq.

  4. Atomic physics in strong fields

    SciTech Connect

    Chu, Shih-I.

    1992-04-01

    This report discusses: Microwave Driven Multiphoton Excitation Dynamics in Rydberg Atoms; Nonadiabatic Geometric Phases of Multiphoton Transitions in Dissipative Systems and Spin-j Systems; and Nonperturbative Treatments of Atomic and Molecular Processes in Intense Laser Fields.

  5. Atomic Weights and Isotopic Compositions

    National Institute of Standards and Technology Data Gateway

    SRD 144 Atomic Weights and Isotopic Compositions (Web, free access)   The atomic weights are available for elements 1 through 111, and isotopic compositions or abundances are given when appropriate.

  6. Chain Length and Grafting Density Dependent Enhancement in the Hydrolysis of Ester-Linked Polymer Brushes.

    PubMed

    Melzak, Kathryn A; Yu, Kai; Bo, Deng; Kizhakkedathu, Jayachandran N; Toca-Herrera, José L

    2015-06-16

    Poly(N,N-dimethylacrylamide) (PDMA) brushes with different grafting density and chain length were grown from an ester group-containing initiator using surface-initiated polymerization. Hydrolysis of the PDMA chains from the surface was monitored by measuring thickness of the polymer layer by ellipsometry and extension length by atomic force microscopy. It was found that the initial rate of cleavage of one end-tethered PDMA chains was dependent on the grafting density and chain length; the hydrolysis rate was faster for high grafting density brushes and brushes with higher molecular weights. Additionally, the rate of cleavage of polymer chains during a given experiment changed by up to 1 order of magnitude as the reaction progressed, with a distinct transition to a lower rate as the grafting density decreased. Also, polymer chains undergo selective cleavage, with longer chains in a polydisperse brush being preferentially cleaved at one stage of the hydrolysis reaction. We suggest that the enhanced initial hydrolysis rates seen at high grafting densities and high chain lengths are due to mechanical activation of the ester bond connecting the polymer chains to the surface in association with high lateral pressure within the brush. These results have implications for the preparation of polymers brushes, their stability under harsh conditions, and the analysis of polymer brushes from partial hydrolysates. PMID:26010390

  7. Simultaneous multielement atomic absorption spectrometry with graphite furnace atomization

    NASA Astrophysics Data System (ADS)

    Harnly, James M.; Miller-Ihli, Nancy J.; O'Haver, Thomas C.

    The extended analytical range capability of a simultaneous multielement atomic absorption continuum source spectrometer (SIMAAC) was tested for furnace atomization with respect to the signal measurement mode (peak height and area), the atomization mode (from the wall or from a platform), and the temperature program mode (stepped or ramped atomization). These parameters were evaluated with respect to the shapes of the analytical curves, the detection limits, carry-over contamination and accuracy. Peak area measurements gave more linear calibration curves. Methods for slowing the atomization step heating rate, the use of a ramped temperature program or a platform, produced similar calibration curves and longer linear ranges than atomization with a stepped temperature program. Peak height detection limits were best using stepped atomization from the wall. Peak area detection limits for all atomization modes were similar. Carry-over contamination was worse for peak area than peak height, worse for ramped atomization than stepped atomization, and worse for atomization from a platform than from the wall. Accurate determinations (100 ± 12% for Ca, Cu, Fe, Mn, and Zn in National Bureau of Standards' Standard Reference Materials Bovine Liver 1577 and Rice Flour 1568 were obtained using peak area measurements with ramped atomization from the wall and stepped atomization from a platform. Only stepped atomization from a platform gave accurate recoveries for K. Accurate recoveries, 100 ± 10%, with precisions ranging from 1 to 36 % (standard deviation), were obtained for the determination of Al, Co, Cr, Fe, Mn, Mo, Ni. Pb, V and Zn in Acidified Waters (NBS SRM 1643 and 1643a) using stepped atomization from a platform.

  8. Stability of atomic clocks based on entangled atoms.

    PubMed

    André, A; Sørensen, A S; Lukin, M D

    2004-06-11

    We analyze the effect of realistic noise sources for an atomic clock consisting of a local oscillator that is actively locked to a spin-squeezed (entangled) ensemble of N atoms. We show that the use of entangled states can lead to an improvement of the long-term stability of the clock when the measurement is limited by decoherence associated with instability of the local oscillator combined with fluctuations in the atomic ensemble's Bloch vector. Atomic states with a moderate degree of entanglement yield the maximal clock stability, resulting in an improvement that scales as N(1/6) compared to the atomic shot noise level.

  9. Atomic-based stabilization for laser-pumped atomic clocks.

    PubMed

    Gerginov, V; Shah, V; Knappe, S; Hollberg, L; Kitching, J

    2006-06-15

    We describe a novel technique for stabilizing frequency shifts in laser-interrogated vapor-cell atomic clocks. The method suppresses frequency shifts due to changes in the laser frequency, intensity, and modulation index as well as atomic vapor density. The clock operating parameters are monitored by using the atoms themselves, rather than by using conventional schemes for laser frequency and cell temperature control. The experiment is realized using a chip-scale atomic clock. The novel atomic-based stabilization approach results in a simpler setup and improved long-term performance.

  10. Rapid prototyping of versatile atom chips for atom interferometry applications.

    NASA Astrophysics Data System (ADS)

    Kasch, Brian; Squires, Matthew; Olson, Spencer; Kroese, Bethany; Imhof, Eric; Kohn, Rudolph; Stuhl, Benjamin; Schramm, Stacy; Stickney, James

    2016-05-01

    We present recent advances in the manipulation of ultracold atoms with ex-vacuo atom chips (i.e. atom chips that are not inside to the UHV chamber). Details will be presented of an experimental system that allows direct bonded copper (DBC) atom chips to be removed and replaced in minutes, requiring minimal re-optimization of parameters. This system has been used to create Bose-Einstein condensates, as well as magnetic waveguides with precisely tunable axial parameters, allowing double wells, pure harmonic confinement, and modified harmonic traps. We investigate the effects of higher order magnetic field contributions to the waveguide, and the implications for confined atom interferometry.

  11. Current Trends in Atomic Spectroscopy.

    ERIC Educational Resources Information Center

    Wynne, James J.

    1983-01-01

    Atomic spectroscopy is the study of atoms/ions through their interaction with electromagnetic radiation, in particular, interactions in which radiation is absorbed or emitted with an internal rearrangement of the atom's electrons. Discusses nature of this field, its status and future, and how it is applied to other areas of physics. (JN)

  12. Lasers, Understanding the Atom Series.

    ERIC Educational Resources Information Center

    Hellman, Hal

    This booklet is one of the booklets in the "Understanding the Atom Series" published by the U. S. Atomic Energy Commission for high school science teachers and their students. Basic information for understanding the laser is provided including discussion of the electromagnetic spectrum, radio waves, light and the atom, coherent light, controlled…

  13. The International Atomic Energy Agency

    ERIC Educational Resources Information Center

    Dufour, Joanne

    2004-01-01

    The dropping of atomic bombs on Hiroshima and Nagasaki in World War II inaugurated a new era in world history, the atomic age. After the war, the Soviet Union, eager to develop the same military capabilities as those demonstrated by the United States, soon rivaled the U.S. as an atomic and nuclear superpower. Faced by the possibility of…

  14. Indirect Determinations of Atomic Radii

    ERIC Educational Resources Information Center

    Walker, Noojin

    1976-01-01

    Describes laboratory activities which relate the mass, volume, density, and radii of atoms through the assumption that the smallest unit of matter is a cubic box containing one atom. From calculations based on macroscopic materials, the author feels that the concept of an atom may be better developed. (CP)

  15. Atomizer with liquid spray quenching

    DOEpatents

    Anderson, I.E.; Osborne, M.G.; Terpstra, R.L.

    1998-04-14

    Method and apparatus are disclosed for making metallic powder particles wherein a metallic melt is atomized by a rotating disk or other atomizer at an atomizing location in a manner to form molten droplets moving in a direction away from said atomizing location. The atomized droplets pass through a series of thin liquid quenching sheets disposed in succession about the atomizing location with each successive quenching sheet being at an increasing distance from the atomizing location. The atomized droplets are incrementally cooled and optionally passivated as they pass through the series of liquid quenching sheets without distorting the atomized droplets from their generally spherical shape. The atomized, cooled droplets can be received in a chamber having a collection wall disposed outwardly of the series of liquid quenching sheets. A liquid quenchant can be flowed proximate the chamber wall to carry the cooled atomized droplets to a collection chamber where atomized powder particles and the liquid quenchant are separated such that the liquid quenchant can be recycled. 6 figs.

  16. Atomizer with liquid spray quenching

    DOEpatents

    Anderson, Iver E.; Osborne, Matthew G.; Terpstra, Robert L.

    1998-04-14

    Method and apparatus for making metallic powder particles wherein a metallic melt is atomized by a rotating disk or other atomizer at an atomizing location in a manner to form molten droplets moving in a direction away from said atomizing location. The atomized droplets pass through a series of thin liquid quenching sheets disposed in succession about the atomizing location with each successive quenching sheet being at an increasing distance from the atomizing location. The atomized droplets are incrementally cooled and optionally passivated as they pass through the series of liquid quenching sheets without distorting the atomized droplets from their generally spherical shape. The atomized, cooled droplets can be received in a chamber having a collection wall disposed outwardly of the series of liquid quenching sheets. A liquid quenchant can be flowed proximate the chamber wall to carry the cooled atomized droplets to a collection chamber where atomized powder particles and the liquid quenchant are separated such that the liquid quenchant can be recycled.

  17. Data-driven backward chaining

    NASA Technical Reports Server (NTRS)

    Haley, Paul

    1991-01-01

    The C Language Integrated Production System (CLIPS) cannot effectively perform sound and complete logical inference in most real-world contexts. The problem facing CLIPS is its lack of goal generation. Without automatic goal generation and maintenance, forward chaining can only deduce all instances of a relationship. Backward chaining, which requires goal generation, allows deduction of only that subset of what is logically true which is also relevant to ongoing problem solving. Goal generation can be mimicked in simple cases using forward chaining. However, such mimicry requires manual coding of additional rules which can assert an inadequate goal representation for every condition in every rule that can have corresponding facts derived by backward chaining. In general, for N rules with an average of M conditions per rule the number of goal generation rules required is on the order of N*M. This is clearly intractable from a program maintenance perspective. We describe the support in Eclipse for backward chaining which it automatically asserts as it checks rule conditions. Important characteristics of this extension are that it does not assert goals which cannot match any rule conditions, that 2 equivalent goals are never asserted, and that goals persist as long as, but no longer than, they remain relevant.

  18. Semiflexible chains in confined spaces

    NASA Astrophysics Data System (ADS)

    Morrison, Greg; Thirumalai, D.

    2009-01-01

    We develop an analytical method for studying the properties of a noninteracting wormlike chain (WLC) in confined geometries. The mean-field-like theory replaces the rigid constraints of confinement with average constraints, thus allowing us to develop a tractable method for treating a WLC wrapped on the surface of a sphere, and fully encapsulated within it. The efficacy of the theory is established by reproducing the exact correlation functions for a WLC confined to the surface of a sphere. In addition, the coefficients in the free energy are exactly calculated. We also describe the behavior of a surface-confined chain under external tension that is relevant for single molecule experiments on histone-DNA complexes. The force-extension curves display spatial oscillations, and the extension of the chain, whose maximum value is bounded by the sphere diameter, scales as f-1 at large forces, in contrast to the unconfined chain that approaches the contour length as f-1/2 . A WLC encapsulated in a sphere, that is relevant for the study of the viral encapsulation of DNA, can also be treated using the mean-field approach. The predictions of the theory for various correlation functions are in excellent agreement with Langevin simulations. We find that strongly confined chains are highly structured by examining the correlations using a local winding axis. The predicted pressure of the system is in excellent agreement with simulations but, as is known, is significantly lower than the pressures seen for DNA packaged in viral capsids.

  19. Phase diagram and entanglement of two interacting topological Kitaev chains

    NASA Astrophysics Data System (ADS)

    Herviou, Loïc; Mora, Christophe; Le Hur, Karyn

    2016-04-01

    A superconducting wire described by a p -wave pairing and a Kitaev Hamiltonian exhibits Majorana fermions at its edges and is topologically protected by symmetry. We consider two Kitaev wires (chains) coupled by a Coulomb-type interaction and study the complete phase diagram using analytical and numerical techniques. A topological superconducting phase with four Majorana fermions occurs until moderate interactions between chains. For large interactions, both repulsive and attractive, by analogy with the Hubbard model, we identify Mott phases with Ising-type magnetic order. For repulsive interactions, the Ising antiferromagnetic order favors the occurrence of orbital currents spontaneously breaking time-reversal symmetry. By strongly varying the chemical potentials of the two chains, quantum phase transitions towards fully polarized (empty or full) fermionic chains occur. In the Kitaev model, the quantum critical point separating the topological superconducting phase and the polarized phase belongs to the universality class of the critical Ising model in two dimensions. When increasing the Coulomb interaction between chains, then we identify an additional phase corresponding to two critical Ising theories (or two chains of Majorana fermions). We confirm the existence of such a phase from exact mappings and from the concept of bipartite fluctuations. We show the existence of negative logarithmic corrections in the bipartite fluctuations, as a reminiscence of the quantum critical point in the Kitaev model. Other entanglement probes such as bipartite entropy and entanglement spectrum are also used to characterize the phase diagram. The limit of large interactions can be reached in an equivalent setup of ultracold atoms and Josephson junctions.

  20. Tuning coercivity via iron chains in phthalocyanine thin films

    NASA Astrophysics Data System (ADS)

    Werber, Mathew Stephen

    We investigated the properties of magnetic hysteresis loops of Iron Phthalocyanine (FePc) thin films using a Vibrating Sample Magnetometer (VSM). The FePc thin films were deposited onto heated silicon substrates. During deposition the FePc molecules self-assemble into small crystallites ranging in size from 30 to 300 nm on average. Due to the planar shape of the molecule, chains of iron atoms are formed. The magnetic interaction within a chain is much stronger than between chains, making these thin films quasi-one-dimensional magnetic systems. The average length of the major axis of the grains increases with the temperature of the substrate (deposition temperature). Essentially the thin films are made up of many randomly oriented iron chains of variable length, which are parallel to the substrate surface. We show that the coercivity of hysteresis loops measured at 2 K increases linearly with the average major axis grain length. From interpolation, the minimum average grain length for hysteresis to occur is 8 nm, and every additional nano-meter in length increases the coercivity by 72 Oe. By measuring hysteresis loops of many thin films of varying thickness we found that the saturation magnetization is 31 emu/cm3. This corresponds to 2.0 +/- 0.6 micro B per iron ion, as compared to 2.22 microB for iron in a 3D lattice at 0 K. The choice of substrate also affects the hysteresis properties. Samples deposited on silicon substrates that had first been coated in gold with a rms roughness of approximately 1 nm will show much lower coercivity than corresponding silicon substrate samples. The planar gold surface allows for a different growth pattern in which the chains form vertically, perpendicular to the substrate. This lower coercivity suggests that the chains are shorter when vertically oriented.

  1. SPRITE and ASSAM: web servers for side chain 3D-motif searching in protein structures.

    PubMed

    Nadzirin, Nurul; Gardiner, Eleanor J; Willett, Peter; Artymiuk, Peter J; Firdaus-Raih, Mohd

    2012-07-01

    Similarities in the 3D patterns of amino acid side chains can provide insights into their function despite the absence of any detectable sequence or fold similarities. Search for protein sites (SPRITE) and amino acid pattern search for substructures and motifs (ASSAM) are graph theoretical programs that can search for 3D amino side chain matches in protein structures, by representing the amino acid side chains as pseudo-atoms. The geometric relationship of the pseudo-atoms to each other as a pattern can be represented as a labeled graph where the pseudo-atoms are the graph's nodes while the edges are the inter-pseudo-atomic distances. Both programs require the input file to be in the PDB format. The objective of using SPRITE is to identify matches of side chains in a query structure to patterns with characterized function. In contrast, a 3D pattern of interest can be searched for existing occurrences in available PDB structures using ASSAM. Both programs are freely accessible without any login requirement. SPRITE is available at http://mfrlab.org/grafss/sprite/ while ASSAM can be accessed at http://mfrlab.org/grafss/assam/. PMID:22573174

  2. A new assessment of the alleged link between element 115 and element 117 decay chains

    NASA Astrophysics Data System (ADS)

    Forsberg, U.; Rudolph, D.; Fahlander, C.; Golubev, P.; Sarmiento, L. G.; Åberg, S.; Block, M.; Düllmann, Ch. E.; Heßberger, F. P.; Kratz, J. V.; Yakushev, A.

    2016-09-01

    A novel rigorous statistical treatment is applied to available data (May 9, 2016) from search and spectroscopy experiments on the elements with atomic numbers Z = 115 and Z = 117. The present analysis implies that the hitherto proposed cross-reaction link between α-decay chains associated with the isotopes 293117 and 289115 is highly improbable.

  3. One-dimensional Au chains on TiO2(110)

    NASA Astrophysics Data System (ADS)

    Kiejna, Adam; Pabisiak, Tomasz

    2007-03-01

    One-dimensional (1D) Au chains on the 1x2 missing row (mr) defected, and the added row (ar) reconstructed, TiO2(110) surfaces are calculated from first principles. Single, dimer, and triple Au rows were considered. The single Au row binds strongly to the mr (2.83 eV) but much weaker to the ar surface (1.56 eV). On the mr surface the bonding of Au is mainly to the Ti atoms below, and to the neighboring Au atoms. In the mr surface the binding energy is decreasing with the number of Au atoms per row, while in the ar surface converse is observed. Even for triple Au rows the binding per atom (2.42 eV) is by 0.17 eV stronger for the mr than for the ar, the latter being suggested as the most favored structure of the clean surface. Thus, Au forms on the 1x2 missing row TiO2(110) surface strongly adsorbed 1D chains. The charge density distribution and the increased density of occupied states around the Fermi edge suggest metallic behavior of the Au rows. The bonding to the substrate is predominantly covalent. Intra- and inter-chain spacings are determined by the substrate periodicity. The large inter-chain distance (13 å) on the more or less insulating substrate makes this system ideal for studies of 1D phenomena.

  4. Hierarchical Chain Model of Spider Capture Silk Elasticity

    NASA Astrophysics Data System (ADS)

    Zhou, Haijun; Zhang, Yang

    2005-01-01

    Spider capture silk is a biomaterial with both high strength and high elasticity, but the structural design principle underlying these remarkable properties is still unknown. It was revealed recently by atomic force microscopy that an exponential force-extension relationship holds both for capture silk mesostructures and for intact capture silk fibers [N. Becker et al.,

    Nat. Mater. 2, 278 (2003)1476-1122
    ]. In this Letter a simple hierarchical chain model was proposed to understand and reproduce this striking observation. In the hierarchical chain model, a polymer is composed of many structural motifs which organize into structural modules and supramodules in a hierarchical manner. Each module in this hierarchy has its own characteristic force. The repetitive patterns in the amino-acid sequence of the major flagelliform protein of spider capture silk is in support of this model.

  5. Structural and magnetic properties of FeMnx chains (x =1 -6 ) supported on Cu2N /Cu (100)

    NASA Astrophysics Data System (ADS)

    Choi, Deung-Jang; Robles, Roberto; Gauyacq, Jean-Pierre; Ternes, Markus; Loth, Sebastian; Lorente, Nicolás

    2016-08-01

    Heterogeneous atomic magnetic chains are built by atom manipulation on a Cu2N /Cu (100) substrate. Their magnetic properties are studied and rationalized by a combined scanning tunneling microscopy (STM) and density functional theory (DFT) work completed by model Hamiltonian studies. The chains are built using Fe and Mn atoms ontop of the Cu atoms along the N rows of the Cu2N surface. Here, we present results for FeMnx chains (x =1 -6 ) emphasizing the evolution of the geometrical, electronic, and magnetic properties with chain size. By fitting our results to a Heisenberg Hamiltonian we have studied the exchange-coupling matrix elements J for different chains. For the shorter chains, x ≤2 , we have included spin-orbit effects in the DFT calculations, extracting the magnetic anisotropy energy. Our results are also fitted to a simple anisotropic spin Hamiltonian and we have extracted values for the longitudinal-anisotropy D and transversal-anisotropy E constants. These parameters together with the values for J allow us to compute the magnetic excitation energies of the system and to compare them with the experimental data.

  6. Self-Organized Growth, Structure, and Magnetism of Monatomic Transition-Metal Oxide Chains.

    PubMed

    Ferstl, Pascal; Hammer, Lutz; Sobel, Christopher; Gubo, Matthias; Heinz, Klaus; Schneider, M Alexander; Mittendorfer, Florian; Redinger, Josef

    2016-07-22

    We report on the self-organized growth of monatomic transition-metal oxide chains of (3×1) periodicity and unusual MO_{2} stoichiometry (M=Ni, Co, Fe, Mn) on Ir(100). We analyze their structural and magnetic properties by means of quantitative LEED, STM, and density functional theory (DFT) calculations. LEED analyses reveal a fascinating common atomic structure in which the transition-metal atoms sit above a missing-row structure of the surface and are coupled to the substrate only via oxygen atoms. This structure is confirmed by DFT calculations with structural parameters deviating by less than 1.7 pm. The DFT calculations predict that the NiO_{2} chains are nonmagnetic, CoO_{2} chains are ferromagnetic, while FeO_{2} and MnO_{2} are antiferromagnetic. All structures show only weak magnetic interchain coupling. Further, we demonstrate the growth of oxide chains of binary alloys of Co and Ni or Fe on Ir(100), which allows us to produce well-controlled ensembles of ferromagnetic chains of different lengths separated by nonmagnetic or antiferromagnetic segments. PMID:27494483

  7. Self-Organized Growth, Structure, and Magnetism of Monatomic Transition-Metal Oxide Chains

    NASA Astrophysics Data System (ADS)

    Ferstl, Pascal; Hammer, Lutz; Sobel, Christopher; Gubo, Matthias; Heinz, Klaus; Schneider, M. Alexander; Mittendorfer, Florian; Redinger, Josef

    2016-07-01

    We report on the self-organized growth of monatomic transition-metal oxide chains of (3 ×1 ) periodicity and unusual M O2 stoichiometry (M =Ni , Co, Fe, Mn) on Ir(100). We analyze their structural and magnetic properties by means of quantitative LEED, STM, and density functional theory (DFT) calculations. LEED analyses reveal a fascinating common atomic structure in which the transition-metal atoms sit above a missing-row structure of the surface and are coupled to the substrate only via oxygen atoms. This structure is confirmed by DFT calculations with structural parameters deviating by less than 1.7 pm. The DFT calculations predict that the NiO2 chains are nonmagnetic, CoO2 chains are ferromagnetic, while FeO2 and MnO2 are antiferromagnetic. All structures show only weak magnetic interchain coupling. Further, we demonstrate the growth of oxide chains of binary alloys of Co and Ni or Fe on Ir(100), which allows us to produce well-controlled ensembles of ferromagnetic chains of different lengths separated by nonmagnetic or antiferromagnetic segments.

  8. Self-Organized Growth, Structure, and Magnetism of Monatomic Transition-Metal Oxide Chains.

    PubMed

    Ferstl, Pascal; Hammer, Lutz; Sobel, Christopher; Gubo, Matthias; Heinz, Klaus; Schneider, M Alexander; Mittendorfer, Florian; Redinger, Josef

    2016-07-22

    We report on the self-organized growth of monatomic transition-metal oxide chains of (3×1) periodicity and unusual MO_{2} stoichiometry (M=Ni, Co, Fe, Mn) on Ir(100). We analyze their structural and magnetic properties by means of quantitative LEED, STM, and density functional theory (DFT) calculations. LEED analyses reveal a fascinating common atomic structure in which the transition-metal atoms sit above a missing-row structure of the surface and are coupled to the substrate only via oxygen atoms. This structure is confirmed by DFT calculations with structural parameters deviating by less than 1.7 pm. The DFT calculations predict that the NiO_{2} chains are nonmagnetic, CoO_{2} chains are ferromagnetic, while FeO_{2} and MnO_{2} are antiferromagnetic. All structures show only weak magnetic interchain coupling. Further, we demonstrate the growth of oxide chains of binary alloys of Co and Ni or Fe on Ir(100), which allows us to produce well-controlled ensembles of ferromagnetic chains of different lengths separated by nonmagnetic or antiferromagnetic segments.

  9. Chain reconfiguration in active noise

    NASA Astrophysics Data System (ADS)

    Samanta, Nairhita; Chakrabarti, Rajarshi

    2016-05-01

    In a typical single molecule experiment, the dynamics of an unfolded protein is studied by determining the reconfiguration time using long-range Förster resonance energy transfer, where the reconfiguration time is the characteristic decay time of the position correlation between two residues of the protein. In this paper we theoretically calculate the reconfiguration time for a single flexible polymer in the presence of active noise. The study suggests that though the mean square displacement grows faster, the chain reconfiguration is always slower in the presence of long-lived active noise with exponential temporal correlation. Similar behavior is observed for a worm-like semi-flexible chain and a Zimm chain. However it is primarily the characteristic correlation time of the active noise and not the strength that controls the increase in the reconfiguration time. In brief, such active noise makes the polymer move faster but the correlation loss between the monomers becomes slow.

  10. Leading a supply chain turnaround.

    PubMed

    Slone, Reuben E

    2004-10-01

    Just five years ago, salespeople at Whirlpool were in the habit of referring to their supply chain organization as the "sales disablers." Now the company excels at getting products to the right place at the right time--while managing to keep inventories low. How did that happen? In this first-person account, Reuben Slone, Whirlpool's vice president of Global Supply Chain, describes how he and his colleagues devised the right supply chain strategy, sold it internally, and implemented it. Slone insisted that the right focal point for the strategy was the satisfaction of consumers at the end of the supply chain. Most supply chain initiatives do the opposite: They start with the realities of a company's manufacturing base and proceed from there. Through a series of interviews with trade customers large and small, his team identified 27 different capabilities that drove industry perceptions of Whirlpool's performance. Knowing it was infeasible to aim for world-class performance across all of them, Slone weighed the costs of excelling at each and found the combination of initiatives that would provide overall competitive advantage. A highly disciplined project management office and broad training in project management were key to keeping work on budget and on benefit. Slone set an intense pace--three "releases" of new capabilities every month--that the group maintains to this day. Lest this seem like a technology story, however, Slone insists it is just as much a "talent renaissance." People are proud today to be part of Whirlpool's supply chain organization, and its new generation of talent will give the company a competitive advantage for years to come. PMID:15559580

  11. Leading a supply chain turnaround.

    PubMed

    Slone, Reuben E

    2004-10-01

    Just five years ago, salespeople at Whirlpool were in the habit of referring to their supply chain organization as the "sales disablers." Now the company excels at getting products to the right place at the right time--while managing to keep inventories low. How did that happen? In this first-person account, Reuben Slone, Whirlpool's vice president of Global Supply Chain, describes how he and his colleagues devised the right supply chain strategy, sold it internally, and implemented it. Slone insisted that the right focal point for the strategy was the satisfaction of consumers at the end of the supply chain. Most supply chain initiatives do the opposite: They start with the realities of a company's manufacturing base and proceed from there. Through a series of interviews with trade customers large and small, his team identified 27 different capabilities that drove industry perceptions of Whirlpool's performance. Knowing it was infeasible to aim for world-class performance across all of them, Slone weighed the costs of excelling at each and found the combination of initiatives that would provide overall competitive advantage. A highly disciplined project management office and broad training in project management were key to keeping work on budget and on benefit. Slone set an intense pace--three "releases" of new capabilities every month--that the group maintains to this day. Lest this seem like a technology story, however, Slone insists it is just as much a "talent renaissance." People are proud today to be part of Whirlpool's supply chain organization, and its new generation of talent will give the company a competitive advantage for years to come.

  12. An overview of heavy-atom derivatization of protein crystals

    PubMed Central

    Pike, Ashley C. W.; Garman, Elspeth F.; Krojer, Tobias; von Delft, Frank; Carpenter, Elisabeth P.

    2016-01-01

    Heavy-atom derivatization is one of the oldest techniques for obtaining phase information for protein crystals and, although it is no longer the first choice, it remains a useful technique for obtaining phases for unknown structures and for low-resolution data sets. It is also valuable for confirming the chain trace in low-resolution electron-density maps. This overview provides a summary of the technique and is aimed at first-time users of the method. It includes guidelines on when to use it, which heavy atoms are most likely to work, how to prepare heavy-atom solutions, how to derivatize crystals and how to determine whether a crystal is in fact a derivative. PMID:26960118

  13. Differential evolution Markov chain with snooker updater and fewer chains

    SciTech Connect

    Vrugt, Jasper A; Ter Braak, Cajo J F

    2008-01-01

    Differential Evolution Markov Chain (DE-MC) is an adaptive MCMC algorithm, in which multiple chains are run in parallel. Standard DE-MC requires at least N=2d chains to be run in parallel, where d is the dimensionality of the posterior. This paper extends DE-MC with a snooker updater and shows by simulation and real examples that DE-MC can work for d up to 50--100 with fewer parallel chains (e.g. N=3) by exploiting information from their past by generating jumps from differences of pairs of past states. This approach extends the practical applicability of DE-MC and is shown to be about 5--26 times more efficient than the optimal Normal random walk Metropolis sampler for the 97.5% point of a variable from a 25--50 dimensional Student T{sub 3} distribution. In a nonlinear mixed effects model example the approach outperformed a block-updater geared to the specific features of the model.

  14. Atomically resolved force microscopy at room temperature

    SciTech Connect

    Morita, Seizo

    2014-04-24

    Atomic force microscopy (AFM) can now not only image individual atoms but also construct atom letters using atom manipulation method even at room temperature (RT). Therefore, the AFM is the second generation atomic tool following the scanning tunneling microscopy (STM). However the AFM can image even insulating atoms, and also directly measure/map the atomic force and potential at the atomic scale. Noting these advantages, we have been developing a bottom-up nanostructuring system at RT based on the AFM. It can identify chemical species of individual atoms and then manipulate selected atom species to the predesigned site one-by-one to assemble complex nanostructures consisted of multi atom species at RT. Here we introduce our results toward atom-by-atom assembly of composite nanostructures based on the AFM at RT including the latest result on atom gating of nano-space for atom-by-atom creation of atom clusters at RT for semiconductor surfaces.

  15. Current-driven atomic waterwheels.

    PubMed

    Dundas, Daniel; McEniry, Eunan J; Todorov, Tchavdar N

    2009-02-01

    A current induces forces on atoms inside the conductor that carries it. It is now possible to compute these forces from scratch, and to perform dynamical simulations of the atomic motion under current. One reason for this interest is that current can be a destructive force--it can cause atoms to migrate, resulting in damage and in the eventual failure of the conductor. But one can also ask, can current be made to do useful work on atoms? In particular, can an atomic-scale motor be driven by electrical current, as it can be by other mechanisms? For this to be possible, the current-induced forces on a suitable rotor must be non-conservative, so that net work can be done per revolution. Here we show that current-induced forces in atomic wires are not conservative and that they can be used, in principle, to drive an atomic-scale waterwheel. PMID:19197311

  16. Cancer in atomic bomb survivors

    SciTech Connect

    Shigematsu, I.; Kagan, A.

    1986-01-01

    This book presents information on the following topics: sampling of atomic bomb survivors and method of cancer detection in Hiroshima and Nagasaki; atomic bomb dosimetry for epidemiological studies of survivors in Hiroshima and Nagasaki; tumor and tissue registries in Hiroshima and Nagasaki; the cancer registry in Nagasaki, with atomic bomb survivor data, 1973-1977; cancer mortality; methods for study of delayed health effects of a-bomb radiation; experimental radiation carcinogenesis in rodents; leukemia, multiple myeloma, and malignant lymphoma; cancer of the thyroid and salivary glands; malignant tumors in atomic bomb survivors with special reference to the pathology of stomach and lung cancer; colorectal cancer among atomic bomb survivors; breast cancer in atomic bomb survivors; and ovarian neoplasms in atomic bomb survirors.

  17. Generalizing Atoms in Constraint Logic

    NASA Technical Reports Server (NTRS)

    Page, C. David, Jr.; Frisch, Alan M.

    1991-01-01

    This paper studies the generalization of atomic formulas, or atoms, that are augmented with constraints on or among their terms. The atoms may also be viewed as definite clauses whose antecedents express the constraints. Atoms are generalized relative to a body of background information about the constraints. This paper first examines generalization of atoms with only monadic constraints. The paper develops an algorithm for the generalization task and discusses algorithm complexity. It then extends the algorithm to apply to atoms with constraints of arbitrary arity. The paper also presents semantic properties of the generalizations computed by the algorithms, making the algorithms applicable to such problems as abduction, induction, and knowledge base verification. The paper emphasizes the application to induction and presents a pac-learning result for constrained atoms.

  18. Atomization and mixing study

    NASA Technical Reports Server (NTRS)

    Ferrenberg, A.; Jaqua, V. W.

    1983-01-01

    The state of the art in atomization and mixing for triplet, pentad, and coaxial injectors is described. Injectors that are applicable for LOX/hydrocarbon propellants and main chamber and fuel rich preburner/gas generator mixture ratios are of special interest. Various applicable correlating equations and parameters as well as test data found in the literature are presented. The validity, utility, and important aspects of these data and correlations are discussed and the measurement techniques used are evaluated. Propellant mixing tests performed are described and summarized, results are reported, and tentative conclusions are included.

  19. Observation of Atomic Antihydrogen

    SciTech Connect

    Blanford, G.; Gollwitzer, K.; Mandelkern, M.; Schultz, J.; Zioulas, G.; Christian, D.C.; Munger, C.T.

    1998-04-01

    We report the background-free observation of atomic antihydrogen, produced by interactions of an antiproton beam with a hydrogen gas jet target in the Fermilab Antiproton Accumulator. We measure the cross section of the reaction {ovr p}p{r_arrow}{ovr H}e{sup {minus}}p for {ovr p} beam momenta between 5203 and 6232 MeV/c to be 1.12{plus_minus}0.14{plus_minus}0.09 pb. {copyright} {ital 1998} {ital The American Physical Society}

  20. Atom Probe Tomography 2012

    NASA Astrophysics Data System (ADS)

    Kelly, Thomas F.; Larson, David J.

    2012-08-01

    In the world of tomographic imaging, atom probe tomography (APT) occupies the high-spatial-resolution end of the spectrum. It is highly complementary to electron tomography and is applicable to a wide range of materials. The current state of APT is reviewed. Emphasis is placed on applications and data analysis as they apply to many fields of research and development including metals, semiconductors, ceramics, and organic materials. We also provide a brief review of the history and the instrumentation associated with APT and an assessment of the existing challenges in the field.

  1. Atomic data for fusion

    SciTech Connect

    Hunter, H.T.; Kirkpatrick, M.I.; Alvarez, I.; Cisneros, C.; Phaneuf, R.A.; Barnett, C.F.

    1990-07-01

    This report provides a handbook of recommended cross-section and rate-coefficient data for inelastic collisions between hydrogen, helium and lithium atoms, molecules and ions, and encompasses more than 400 different reactions of primary interest in fusion research. Published experimental and theoretical data have been collected and evaluated, and the recommended data are presented in tabular, graphical and parametrized form. Processes include excitation and spectral line emission, charge exchange, ionization, stripping, dissociation and particle interchange reactions. The range of collision energies is appropriate to applications in fusion-energy research.

  2. Controlled self-organization of atom vacancies in monatomic gallium layers.

    PubMed

    Snijders, P C; Moon, E J; González, C; Rogge, S; Ortega, J; Flores, F; Weitering, H H

    2007-09-14

    Ga adsorption on the Si(112) surface results in the formation of pseudomorphic Ga atom chains. Compressive strain in these atom chains is relieved via creation of adatom vacancies and their self-organization into meandering vacancy lines. The average spacing between these line defects can be controlled, within limits, by adjusting the chemical potential mu of the Ga adatoms. We derive a lattice model that quantitatively connects density functional theory (DFT) calculations for perfectly ordered structures with the fluctuating disorder seen in experiment and the experimental control parameter mu. This hybrid approach of lattice modeling and DFT can be applied to other examples of line defects in heteroepitaxy.

  3. Simulations of Edge Effect in 1D Spin Crossover Compounds by Atom-Phonon Coupling Model

    NASA Astrophysics Data System (ADS)

    Linares, J.; Chiruta, D.; Jureschi, C. M.; Alayli, Y.; Turcu, C. O.; Dahoo, P. R.

    2016-08-01

    We used the atom-phonon coupling model to explain and illustrate the behaviour of a linear nano-chain of molecules. The analysis of the system's behaviour was performed using Free Energy method, and by applying Monte Carlo Metropolis (MCM) method which take into account the phonon contribution. In particular we tested both the MCM algorithm and the dynamic-matrix method and we expose how the thermal behaviour of a 1D spin crossover system varies as a function of different factors. Furthermore we blocked the edge atoms of the chain in its high spin state to study the effect on the system's behaviour.

  4. One-dimensional topological chains with Majorana fermions in two-dimensional nontopological optical lattices

    NASA Astrophysics Data System (ADS)

    Jiang, Lei; Qu, Chunlei; Zhang, Chuanwei

    2016-06-01

    The recent experimental realization of one-dimensional (1D) equal Rashba-Dresselhaus spin-orbit coupling (ERD-SOC) for cold atoms provides a disorder-free and highly controllable platform for the implementation and observation of Majorana fermions (MFs), analogous to the broadly studied solid-state nanowire-superconductor heterostructures. However, the corresponding 1D chains of cold atoms possess strong quantum fluctuation, which may destroy the superfluids and MFs. In this paper, we show that such 1D topological chains with MFs may be on demand generated in a two- or three-dimensional nontopological optical lattice with 1D ERD-SOC by modifying local potentials on target locations using experimentally already implemented atomic gas microscopes or patterned (e.g., double- or triple-well) optical lattices. All ingredients in our scheme have been experimentally realized, and the combination of them may pave the way for the experimental observation of MFs in a clean system.

  5. Precise low cost chain gears for heliostats

    NASA Astrophysics Data System (ADS)

    Liedke, Phillip; Lewandowski, Arkadiusz; Pfahl, Andreas; Hölle, Erwin

    2016-05-01

    This work investigates the potential of chain gears as precise and low cost driving systems for rim drive heliostats. After explaining chain gear basics the polygon effect and chain lengthening are investigated. The polygon effect could be measured by a heliostat with chain rim gear and the chain lengthening with an accordant test set up. Two gear stages are scope of this work: a rim gear and an intermediate gear. Dimensioning, pretensioning and designing for both stages are explained.

  6. Experiments in cold atom optics towards precision atom interferometry

    NASA Astrophysics Data System (ADS)

    Aveline, David C.

    Atom optics has been a highly active field of research with many scientific breakthroughs over the past two decades, largely due to successful advances in laser technology, microfabrication techniques, and the development of laser cooling and trapping of neutral atoms. This dissertation details several atom optics experiments with the motivation to develop tools and techniques for precision atom wave interferometry. It provides background information about atom optics and the fundamentals behind laser cooling and trapping, including basic techniques for cold gas thermometry and absorptive detection of atoms. A brief overview of magnetic trapping and guiding in tight wire-based traps is also provided before the experimental details are presented. We developed a novel laser source of 780 nm light using frequency-doubled 1560 nm fiber amplifier. This laser system provided up to a Watt of tunable frequency stabilized light for two Rb laser cooling and trapping experiments. One system generates Bose-Einstein condensates in an optical trap while the second is based on atom chip magnetic traps. The atom chip system, detailed in this thesis, was designed and built to develop the tools necessary for transport and loading large numbers of cold atoms and explore the potential for guided atom interferometry. Techniques and results from this experiment are presented, including an efficient magnetic transport and loading method to deliver cold atom to atom chip traps. We also developed a modeling tool for the magnetic fields formed by coiled wire geometries, as well as planar wire patterns. These models helped us design traps and determine adiabatic transportation of cold atoms between macro-scale traps and micro-traps formed on atom chips. Having achieved near unity transfer efficiency, we demonstrated that this approach promises to be a consistent method for loading large numbers of atoms into micro-traps. Furthermore, we discuss an in situ imaging technique to investigate

  7. Transport of atom packets in a train of Ioffe-Pritchard traps

    SciTech Connect

    Lahaye, T.; Reinaudi, G.; Wang, Z.; Couvert, A.; Guery-Odelin, D.

    2006-09-15

    We demonstrate transport and evaporative cooling of several atomic clouds in a chain of magnetic Ioffe-Pritchard traps moving at a low speed (<1 m/s). The trapping scheme relies on the use of a magnetic guide for transverse confinement and of magnets fixed on a conveyor belt for longitudinal trapping. This experiment introduces a different approach for parallelizing the production of Bose-Einstein condensates as well as for the realization of a continuous atom laser.

  8. Mapping Out Atom-Wall Interaction with Atomic Clocks

    SciTech Connect

    Derevianko, A.; Obreshkov, B.; Dzuba, V. A.

    2009-09-25

    We explore the feasibility of probing atom-wall interaction with atomic clocks based on atoms trapped in engineered optical lattices. Optical lattice is normal to the wall. By monitoring the wall-induced clock shift at individual wells of the lattice, one would measure the dependence of the atom-wall interaction on the atom-wall separation. We find that the induced clock shifts are large and observable at already experimentally demonstrated levels of accuracy. We show that this scheme may uniquely probe the long-range atom-wall interaction in all three qualitatively distinct regimes of the interaction: van der Waals (image-charge interaction), Casimir-Polder (QED vacuum fluctuations), and Lifshitz (thermal-bath fluctuations) regimes.

  9. Mapping out atom-wall interaction with atomic clocks.

    PubMed

    Derevianko, A; Obreshkov, B; Dzuba, V A

    2009-09-25

    We explore the feasibility of probing atom-wall interaction with atomic clocks based on atoms trapped in engineered optical lattices. Optical lattice is normal to the wall. By monitoring the wall-induced clock shift at individual wells of the lattice, one would measure the dependence of the atom-wall interaction on the atom-wall separation. We find that the induced clock shifts are large and observable at already experimentally demonstrated levels of accuracy. We show that this scheme may uniquely probe the long-range atom-wall interaction in all three qualitatively distinct regimes of the interaction: van der Waals (image-charge interaction), Casimir-Polder (QED vacuum fluctuations), and Lifshitz (thermal-bath fluctuations) regimes.

  10. Atomization Performance of an Atomizer with Internal Impingement

    NASA Astrophysics Data System (ADS)

    Wang, Muh-Rong; Lin, Tien-Chu; Lai, Teng-San; Tseng, Ing-Ren

    This paper describes the atomization performance of a newly designed atomizer with internal impinging mechanisms inside the atomizer. The spray drop size distribution was measured by a Malvern RT-Sizer. Results show that the Sauter mean diameter below 10µm has been achieved with GLR of 0.14. The minimum mean drop size can be lowered to 4.0µm under a test condition of the liquid pressure and gas pressure of 2.5bar and 3.5bar, respectively. This test suggests that extra fine atomization on the liquid phase can be achieved under low pressure conditions using this particular atomizer. Such performance cannot be easily achieved with the conventional nozzle design. Results also show that better atomization performance can be achieved by increasing the internal impinging angle and the orifice diameter. An empirical formula of SMD, in terms of operating conditions and nozzle length scale is also presented in this paper.

  11. Control of atom-atom entanglement by cavity detuning

    NASA Astrophysics Data System (ADS)

    Calderón, O.; Joya, M. R.; Fonseca Romero, K. M.

    2016-02-01

    Using the atomic levels previously employed to demonstrate a two-photon maser, we show that the atom-atom entanglement produced by the successive passage of two three-level Rydberg atoms across a single-mode lossless cavity can be enhanced using the Stark shift. The atoms are assumed to be prepared in their excited states and to interact with the field during the same amount of time. Employing a physically motivated perturbation-theory approach, we obtain an effective two-level Hamiltonian. We show that, within the limits of validity of the approximation, atomic entanglement can be controlled by changing the frequency of the cavity field, and can be enhanced up to a maximum where the squared concurrence attains the value 16/27.

  12. Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose

    NASA Astrophysics Data System (ADS)

    Markutsya, Sergiy; Devarajan, Ajitha; Baluyut, John Y.; Windus, Theresa L.; Gordon, Mark S.; Lamm, Monica H.

    2013-06-01

    A fundamental understanding of the intermolecular forces that bind polysaccharide chains together in cellulose is crucial for designing efficient methods to overcome the recalcitrance of lignocellulosic biomass to hydrolysis. Because the characteristic time and length scales for the degradation of cellulose by enzymatic hydrolysis or chemical pretreatment span orders of magnitude, it is important to closely integrate the molecular models used at each scale so that, ultimately, one may switch seamlessly between quantum, atomistic, and coarse-grained descriptions of the system. As a step towards that goal, four multiscale coarse-grained models for polysaccharide chains in a cellulose-Iα microfiber are considered. Using the force matching method, effective coarse-grained forces are derived from all-atom trajectories. Performance of the coarse-grained models is evaluated by comparing the intrachain radial distribution functions with those obtained using the all-atom reference data. The all-atom simulation reveals a double peak in the radial distribution function for sites within each glucose residue that arises from the distinct conformations sampled by the primary alcohol group in the glucose residues. The three-site and four-site coarse-grained models have sufficient degrees of freedom to predict this double peak while the one-site and two-site models do not. This is the first time that coarse-grained models have been shown to reproduce such subtle, yet important, molecular features in a polysaccharide chain. The relative orientations between glucose residues along the polysaccharide chain are evaluated and it is found that the four-site coarse-grained model is best at reproducing the glucose-glucose conformations observed in the all-atom simulation. The success of the four-site coarse-grained model underscores the importance of decoupling the pyranose ring from the oxygen atom in the glycosidic bond when developing all-atom to coarse-grained mapping schemes for

  13. Anomalous diffusion and dynamical correlation between the side chains and the main chain of proteins in their native state

    PubMed Central

    Cote, Yoann; Senet, Patrick; Delarue, Patrice; Maisuradze, Gia G.; Scheraga, Harold A.

    2012-01-01

    Structural fluctuations of a protein are essential for a protein to function and fold. By using molecular dynamics (MD) simulations of the model α/β protein VA3 in its native state, the coupling between the main-chain (MC) motions [represented by coarse-grained dihedral angles (CGDAs) γn based on four successive Cα atoms (n - 1, n, n + 1, n + 2) along the amino acid sequence] and its side-chain (SC) motions [represented by CGDAs δn formed by the virtual bond joining two consecutive Cα atoms (n, n + 1) and the bonds joining these Cα atoms to their respective Cβ atoms] was analyzed. The motions of SCs (δn) and MC (γn) over time occur on similar free-energy profiles and were found to be subdiffusive. The fluctuations of the SCs (δn) and those of the MC (γn) are generally poorly correlated on a ps time-scale with a correlation increasing with time to reach a maximum value at about 10 ns. This maximum value is close to the correlation between the δn(t) and γn(t) time-series extracted from the entire duration of the MD runs (400 ns) and varies significantly along the amino acid sequence. High correlations between the SC and MC motions [δ(t) and γ(t) time-series] were found only in flexible regions of the protein for a few residues which contribute the most to the slowest collective modes of the molecule. These results are a possible indication of the role of the flexible regions of proteins for the biological function and folding. PMID:22689963

  14. Cl atom initiated oxidation of 1-alkenes under atmospheric conditions

    NASA Astrophysics Data System (ADS)

    Walavalkar, M.; Sharma, A.; Alwe, H. D.; Pushpa, K. K.; Dhanya, S.; Naik, P. D.; Bajaj, P. N.

    2013-03-01

    In view of the importance of the oxidation pathways of alkenes in the troposphere, and the significance of Cl atom as an oxidant in marine boundary layer (MBL) and polluted industrial atmosphere, the reactions of four 1-alkenes (C6-C9) with Cl atoms are investigated. The rate coefficients at 298 K are measured to be (4.0 ± 0.5), (4.4 ± 0.7), (5.5 ± 0.9) and (5.9 ± 1.7) × 10-10 cm3 molecule-1 s-1 for 1-hexene, 1-heptene, 1-octene and 1-nonene, respectively. The quoted errors include the experimental 2σ, along with the error in the reference rate coefficients. From the systematic increase in the rate coefficients with the number of carbon atoms, an approximate value for the average rate coefficient for hydrogen abstraction per CH2 group in alkenes is estimated to be (4.9 ± 0.3) × 10-11 cm3 molecule-1 s-1. Based on these rate coefficients, the contribution of Cl atom reactions towards the degradation of these molecules is found to be comparable to that of OH radical reactions, under MBL conditions. The products identified in gas phase indicate that Cl atom addition occurs mainly at the terminal carbon, leading to the formation of 1-chloro-2-ketones and 1-chloro-2-ols. The major gas phase products from the alkenyl radicals (formed by H atom abstraction) are different positional isomers of long chain enols and enones. A preference for dissociation leading to an allyl radical, resulting in aldehydes, lower by three carbon atoms, is indicated. The observed relative yields suggest that in general, the increased contribution of the reactions of Cl atoms towards degradation of 1-alkenes in NOx free air does not result in an increase in the generation of small aldehydes (carbon number < 4), including chloroethanal, as compared to that in the reaction of 1-butene.

  15. A motif for infinite metal atom wires.

    PubMed

    Yin, Xi; Warren, Steven A; Pan, Yung-Tin; Tsao, Kai-Chieh; Gray, Danielle L; Bertke, Jeffery; Yang, Hong

    2014-12-15

    A new motif for infinite metal atom wires with tunable compositions and properties is developed based on the connection between metal paddlewheel and square planar complex moieties. Two infinite Pd chain compounds, [Pd4(CO)4(OAc)4Pd(acac)2] 1 and [Pd4(CO)4(TFA)4Pd(acac)2] 2, and an infinite Pd-Pt heterometallic chain compound, [Pd4(CO)4(OAc)4Pt(acac)2] 3, are identified by single-crystal X-ray diffraction analysis. In these new structures, the paddlewheel moiety is a Pd four-membered ring coordinated by bridging carboxylic ligands and μ2 carbonyl ligands. The planar moiety is either Pd(acac)2 or Pt(acac)2 (acac = acetylacetonate). These moieties are connected by metallophilic interactions. The results showed that these one-dimensional metal wire compounds have photoluminescent properties that are tunable by changing ligands and metal ions. 3 can also serve as a single source precursor for making Pd4Pt bimetallic nanostructures with precise control of metal composition.

  16. Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulation.

    PubMed

    Kelich, Payam; Asadinezhad, Ahmad

    2016-09-01

    Understanding the interaction between single polymer chain and graphene nanosheets at local and global length scales is essential for it underlies the mesoscopic properties of polymer nanocomposites. A computational attempt was then performed using atomistic molecular dynamics simulation to gain physical insights into behavior of a model aliphatic polyester, poly(ethylene succinate), single chain near graphene nanosheets, where the effects of the polymer chain length, graphene functionalization, and temperature on conformational properties of the polymer were studied comparatively. Graphene functionalization was carried out through extending the parameters set of an all-atom force field. The results showed a significant conformational transition of the polymer chain from three-dimensional statistical coil, in initial state, to two-dimensional fold, in final state, during adsorption on graphene. The conformational order, overall shape, end-to-end separation statistics, and mobility of the polymer chain were found to be influenced by the graphene functionalization, temperature, and polymer chain length. Furthermore, the polymer chain dynamics mode during adsorption on graphene was observed to transit from normal diffusive to slow subdiffusive mode. The findings from this computational study could shed light on the physics of the early stages of aliphatic polyester chain organization induced by graphene.

  17. Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulation.

    PubMed

    Kelich, Payam; Asadinezhad, Ahmad

    2016-09-01

    Understanding the interaction between single polymer chain and graphene nanosheets at local and global length scales is essential for it underlies the mesoscopic properties of polymer nanocomposites. A computational attempt was then performed using atomistic molecular dynamics simulation to gain physical insights into behavior of a model aliphatic polyester, poly(ethylene succinate), single chain near graphene nanosheets, where the effects of the polymer chain length, graphene functionalization, and temperature on conformational properties of the polymer were studied comparatively. Graphene functionalization was carried out through extending the parameters set of an all-atom force field. The results showed a significant conformational transition of the polymer chain from three-dimensional statistical coil, in initial state, to two-dimensional fold, in final state, during adsorption on graphene. The conformational order, overall shape, end-to-end separation statistics, and mobility of the polymer chain were found to be influenced by the graphene functionalization, temperature, and polymer chain length. Furthermore, the polymer chain dynamics mode during adsorption on graphene was observed to transit from normal diffusive to slow subdiffusive mode. The findings from this computational study could shed light on the physics of the early stages of aliphatic polyester chain organization induced by graphene. PMID:27560653

  18. Supply chain challenges. building relationships.

    PubMed

    Beth, Scott; Burt, David N; Copacino, William; Gopal, Chris; Lee, Hau L; Lynch, Robert Porter; Morris, Sandra

    2003-07-01

    Supply chain management is all about software and systems, right? Put in the best technology, sit back, and watch as your processes run smoothly and the savings roll in? Apparently not. When HBR convened a panel of leading thinkers in the field of supply chain management, technology was not top of mind. People and relationships were the dominant issues of the day. The opportunities and problems created by globalization, for example, are requiring companies to establish relationships with new types of suppliers. The ever-present pressure for speed and cost containment is making it even more important to break down stubbornly high internal barriers and establish more effective cross-functional relationships. The costs of failure have never been higher. The leading supply chain performers are applying new technology, new innovations, and process thinking to far greater advantage than the laggards, reaping tremendous gains in all the variables that affect shareholder value: cost, customer service, asset productivity, and revenue generation. And the gap between the leaders and the losers is growing in almost every industry. This roundtable gathered many of the leading thinkers and doers in the field of supply chain management, including practitioners Scott Beth of Intuit, Sandra Morris of Intel, and Chris Gopal of Unisys. David Burt of the University of San Diego and Stanford's Hau Lee bring the latest research from academia. Accenture's William Copacino and the Warren Company's Robert Porter Lynch offer the consultant's perspectives. Together, they take a wide-ranging view of such topics as developing talent, the role of the chief executive, and the latest technologies, exploring both the tactical and the strategic in the current state of supply chain management.

  19. Electron correlation energies in atoms

    NASA Astrophysics Data System (ADS)

    McCarthy, Shane Patrick

    This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.

  20. A method to evaluate the tensile strength and stress-strain relationship of carbon nanofibers, carbon nanotubes, and C-chains.

    PubMed

    Márquez-Lucero, Alfredo; Gomez, Jorge A; Caudillo, Román; Miki-Yoshida, Mario; José-Yacaman, Miguel

    2005-06-01

    A method is introduced to assess the tensile strength of carbon nanofibers, carbon nanotubes (CNTs), and linear chains of carbon atoms (C-chains) obtained from thin amorphous carbon films by electron irradiation. Transmission electron microscopy images show that the nanofibers undergo a radiation-induced necking process, characterized by CNT formation and often followed by the formation of a C-chain. Simulations of the necking process are carried out to determine the tensile stress supported by the nanofiber and CNT neck.

  1. Efficient atomic clocks operated with several atomic ensembles.

    PubMed

    Borregaard, J; Sørensen, A S

    2013-08-30

    Atomic clocks are typically operated by locking a local oscillator (LO) to a single atomic ensemble. In this Letter, we propose a scheme where the LO is locked to several atomic ensembles instead of one. This results in an exponential improvement compared to the conventional method and provides a stability of the clock scaling as (αN)(-m/2) with N being the number of atoms in each of the m ensembles and α a constant depending on the protocol being used to lock the LO.

  2. Dense atom clouds in a holographic atom trap.

    PubMed

    Newell, R; Sebby, J; Walker, T G

    2003-07-15

    We demonstrate the production of high-density cold 87Rb samples (2 x 10(14) atoms/cm3) in a simple optical lattice formed with YAG light that is diffracted from a holographic phase plate. A loading protocol is described that results in 10,000 atoms per 10 microm x 10 microm x 100 microm unit cell of the lattice site. Rapid free evaporation leads to a temperature of 50 microK and phase space densities of 1/150 within 50 ms. The resulting small, high-density atomic clouds are very attractive for a number of experiments, including ultracold Rydberg atom physics.

  3. Can atom-surface potential measurements test atomic structure models?

    PubMed

    Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D

    2011-06-30

    van der Waals (vdW) atom-surface potentials can be excellent benchmarks for atomic structure calculations. This is especially true if measurements are made with two different types of atoms interacting with the same surface sample. Here we show theoretically how ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) depend sensitively on the properties of each atom, yet these ratios are relatively insensitive to properties of the surface. We discuss how C₃ ratios depend on atomic core electrons by using a two-oscillator model to represent the contribution from atomic valence electrons and core electrons separately. We explain why certain pairs of atoms are preferable to study for future experimental tests of atomic structure calculations. A well chosen pair of atoms (e.g., K and Na) will have a C₃ ratio that is insensitive to the permittivity of the surface, whereas a poorly chosen pair (e.g., K and He) will have a ratio of C₃ values that depends more strongly on the permittivity of the surface.

  4. Efficient atomic clocks operated with several atomic ensembles.

    PubMed

    Borregaard, J; Sørensen, A S

    2013-08-30

    Atomic clocks are typically operated by locking a local oscillator (LO) to a single atomic ensemble. In this Letter, we propose a scheme where the LO is locked to several atomic ensembles instead of one. This results in an exponential improvement compared to the conventional method and provides a stability of the clock scaling as (αN)(-m/2) with N being the number of atoms in each of the m ensembles and α a constant depending on the protocol being used to lock the LO. PMID:24033017

  5. Folding of proteins with an all-atom Go-model.

    PubMed

    Wu, L; Zhang, J; Qin, M; Liu, F; Wang, W

    2008-06-21

    The Go-like potential at a residual level has been successfully applied to the folding of proteins in many previous works. However, taking into consideration more detailed structural information in the atomic level, the definition of contacts used in these traditional Go-models may not be suitable for all-atom simulations. Here, in this work, we develop a rational definition of contacts considering the screening effect in the crowded intramolecular environment. In such a scheme, a large amount of screened atom pairs are excluded and the number of contacts is decreased compared to the case of the traditional definition. These contacts defined by such a new definition are compatible with the all-atom representation of protein structures. To verify the rationality of the new definition of contacts, the folding of proteins CI2 and SH3 is simulated by all-atom molecular dynamics simulations. A high folding cooperativity and good correlation of the simulated Phi-values with those obtained experimentally, especially for CI2, are found. This suggests that the all-atom Go-model is improved compared to the traditional Go-model. Based on the comparison of the Phi-values, the roles of side chains in the folding are discussed, and it is concluded that the side-chain structures are more important for local contacts in determining the transition state structures. Moreover, the relations between side chain and backbone orderings are also discussed.

  6. ATOMIC POWER PLANT

    DOEpatents

    Daniels, F.

    1957-11-01

    This patent relates to neutronic reactor power plants and discloses a design of a reactor utilizing a mixture of discrete units of a fissionable material, such as uranium carbide, a neutron moderator material, such as graphite, to carry out the chain reaction. A liquid metal, such as bismuth, is used as the coolant and is placed in the reactor chamber with the fissionable and moderator material so that it is boiled by the heat of the reaction, the boiling liquid and vapors passing up through the interstices between the discrete units. The vapor and flue gases coming off the top of the chamber are passed through heat exchangers, to produce steam, for example, and thence through condensers, the condensed coolant being returned to the chamber by gravity and the non- condensible gases being carried off through a stack at the top of the structure.

  7. Primary Atomic Clock Reference System

    NASA Technical Reports Server (NTRS)

    2001-01-01

    An artist's concept of the Primary Atomic Clock Reference System (PARCS) plarned to fly on the International Space Station (ISS). PARCS will make even more accurate atomic time available to everyone, from physicists testing Einstein's Theory of Relativity, to hikers using the Global Positioning System to find their way. In ground-based atomic clocks, lasers are used to cool and nearly stop atoms of cesium whose vibrations are used as the time base. The microgravity of space will allow the atoms to be suspended in the clock rather than circulated in an atomic fountain, as required on Earth. PARCS is being developed by the Jet Propulsion Laboratory with principal investigators at the National Institutes of Standards and Technology and the University of Colorado, Boulder. See also No. 0103191

  8. Primary Atomic Clock Reference System

    NASA Technical Reports Server (NTRS)

    2001-01-01

    An artist's concept of the Primary Atomic Clock Reference System (PARCS) plarned to fly on the International Space Station (ISS). PARCS will make even more accurate atomic time available to everyone, from physicists testing Einstein's Theory of Relativity, to hikers using the Global Positioning System to find their way. In ground-based atomic clocks, lasers are used to cool and nearly stop atoms of cesium whose vibrations are used as the time base. The microgravity of space will allow the atoms to be suspended in the clock rather than circulated in an atomic fountain, as required on Earth. PARCS is being developed by the Jet Propulsion Laboratory with principal investigators at the National Institutes of Standards and Technology and the University of Colorado, Boulder. See also No. 0100120.

  9. Magnetic trap for thulium atoms

    SciTech Connect

    Sukachev, D D; Sokolov, A V; Chebakov, K A; Akimov, A V; Kolachevskii, N N; Sorokin, Vadim N

    2011-08-31

    For the first time ultra-cold thulium atoms were trapped in a magnetic quadrupole trap with a small field gradient (20 Gs cm{sup -1}). The atoms were loaded from a cloud containing 4x10{sup 5} atoms that were preliminarily cooled in a magneto-optical trap to the sub-Doppler temperature of 80 {mu}K. As many as 4x10{sup 4} atoms were trapped in the magnetic trap at the temperature of 40 {mu}K. By the character of trap population decay the lifetime of atoms was determined (0.5 s) and an upper estimate was obtained for the rate constant of inelastic binary collisions for spin-polarised thulium atoms in the ground state (g{sub in} < 10{sup -11}cm{sup 3} s{sup -1}). (magnetic traps)

  10. Atomic Basic Blocks

    NASA Astrophysics Data System (ADS)

    Scheler, Fabian; Mitzlaff, Martin; Schröder-Preikschat, Wolfgang

    Die Entscheidung, einen zeit- bzw. ereignisgesteuerten Ansatz für ein Echtzeitsystem zu verwenden, ist schwierig und sehr weitreichend. Weitreichend vor allem deshalb, weil diese beiden Ansätze mit äußerst unterschiedlichen Kontrollflussabstraktionen verknüpft sind, die eine spätere Migration zum anderen Paradigma sehr schwer oder gar unmöglich machen. Wir schlagen daher die Verwendung einer Zwischendarstellung vor, die unabhängig von der jeweils verwendeten Kontrollflussabstraktion ist. Für diesen Zweck verwenden wir auf Basisblöcken basierende Atomic Basic Blocks (ABB) und bauen darauf ein Werkzeug, den Real-Time Systems Compiler (RTSC) auf, der die Migration zwischen zeit- und ereignisgesteuerten Systemen unterstützt.

  11. Atomic and gravitational clocks

    NASA Technical Reports Server (NTRS)

    Canuto, V. M.; Goldman, I.

    1982-01-01

    Atomic and gravitational clocks are governed by the laws of electrodynamics and gravity, respectively. While the strong equivalence principle (SEP) assumes that the two clocks have been synchronous at all times, recent planetary data seem to suggest a possible violation of the SEP. Past analysis of the implications of an SEP violation on different physical phenomena revealed no disagreement. However, these studies assumed that the two different clocks can be consistently constructed within the framework. The concept of scale invariance, and the physical meaning of different systems of units, are now reviewed and the construction of two clocks that do not remain synchronous - whose rates are related by a non-constant function beta sub a - is demonstrated. The cosmological character of beta sub a is also discussed.

  12. Atoms in astronomy

    NASA Technical Reports Server (NTRS)

    Blanchard, P. A.

    1976-01-01

    Aspects of electromagnetic radiation and atomic physics needed for an understanding of astronomical applications are explored. Although intended primarily for teachers, this brochure is written so that it can be distributed to students if desired. The first section, Basic Topics, is suitable for a ninth-grade general science class; the style is simple and repetitive, and no mathematics or physics background is required. The second section, Intermediate and Advanced Topics, requires a knowledge of the material in the first section and assumes a generally higher level of achievement and motivation on the part of the student. These latter topics might fit well into junior-level physics, chemistry, or earth-science courses. Also included are a glossary, a list of references and teaching aids, class exercises, and a question and answer section.

  13. Using Barium Ions for Heavy-Atom Derivatization and Phasing of Xylanse ll from Trichoderma longibrachiatum

    SciTech Connect

    Moiseeva,N.; Allaire, M.

    2007-01-01

    This paper describes the use of barium chloride to produce a heavy-atom derivative of xylanase II crystals from Trichoderma longibrachiatum, which was obtained either by cocrystallization or soaking. SAD phasing led to interpretable electron-density maps that allowed unambiguous chain tracing. In the best case, with a data set collected at 9.5 keV, 88% of the residues were built, with 83% of the side chains assigned. The barium ions are found to mainly interact with main-chain carbonyl groups and water molecules. It is suggested that barium ions could also be used as a potential anomalous scatterer in the quick cryosoaking procedure for phasing.

  14. Atomic laser-beam finder.

    PubMed

    Viering, Kirsten; Medellin, David; Mo, Jianyong; Raizen, Mark G

    2012-11-01

    We report on an experimental method to align a laser beam to a cloud of atoms trapped in a magneto-optical trap (MOT). We show how balanced lock-in detection leads to a very sensitive method to align the laser beam to the atoms in the plane perpendicular to the propagation direction. This provides a very reliable and fast way of aligning laser beams to atoms trapped in a MOT.

  15. Integration of light and atom optics on an atom chip

    NASA Astrophysics Data System (ADS)

    Wilzbach, Marco; Domokos, Peter; Fernholz, Thomas; Folman, Ron; Groth, Sönke; Haase, Albrecht; Hock, Christian; Horak, Peter; Klappauf, Bruce; Schwarz, Michael; Schmiedmayer, Jörg

    2004-05-01

    The whole business of quantum computing with neutral atoms requires accurate preparation and control of their quantum states. The envisioned procedure of preparing and operating an atom chip quantum processor involves two main tools at all its stages: quasi-static electro-magnetic fields to provide taylored potentials for trapping and guiding atomic qubits and light optical elements for initialisation, gate operation and read-out. Our vision is to implement microoptics directly on the atom chip. A large scale quantum processor will probably involve microscale structures such as waveguides or photonic crystals. As a final goal even the light sources themselves (diode lasers) might be integrated on the chip. The miniaturisation of optical elements already is a rapidly growing field driven by the telecommunication boom. We hope to adapt these techniques to develope an atom optical toolbox for Quantum Information Processing. Our first experiments aim at the detection of few or even single atoms in miniaturized traps using optical fibres. Two single mode fibres will be mounted on an atom chip with a small gap between the facets. Light that is sent through the fibres will be absorbed by the atoms leading to a decreased output intensity. In order to enhance the coupling between light and atom, the two fibres should form a cavity. Each time an atom enters the cavity, the output intensity will decrease. Here we present our ongoing experiments, where we try to build a fibre cavity on a chip serving as a single atom detector. The concepts will be introduced, theoretical estimates for expectable signals will be presented and first setups will be shown. Beyond this we will discuss future perspectives of this technology.

  16. Where's the Bend? Locating the First Folded Structure in Straight Chain Alkylbenzenes in a Supersonic Jet Expansion

    NASA Astrophysics Data System (ADS)

    Hewett, Daniel M.; Bocklitz, Sebastian; Suhm, Martin A.; Zwier, Timothy S.

    2016-06-01

    Alkylbenzenes make up 20-30% of petroleum fuels and are important intermediates in combustion. In gasoline, these alkyl chains are relatively short, but extend to 20 or more carbons in length in diesel fuels. While one tends to think of these chains as extending out away from the phenyl ring in an all-trans configuration, dispersive interactions between segments of the alkyl chain and between the alkyl chain and the ring will stabilize more compact geometries in which the alkyl chain folds back on itself and extends over the aromatic π cloud. This talk seeks to answer the following question: How long must the alkyl chain be before it starts to fold back over itself? Studies of the pure n-alkanes by the Suhm group have shown the turn to favorably occur for a chain about 17 carbon atoms in length. The studies presented here focus on the affect the aromatic ring has on when this turn becomes favorable. Jet-cooled laser-induced fluorescence excitation and single-conformation IR spectra have been recorded in the alkyl CH stretch region for a series of alkylbenzenes with chain lengths ranging from two to ten carbon atoms. We show, through a combination of experiment, high level calculation, and theoretical modeling, that conformations begin to form that fold back over the aromatic ring at about n=8.

  17. Many-Body Atomic Physics

    NASA Astrophysics Data System (ADS)

    Boyle, J. J.; Pindzola, M. S.

    1998-09-01

    Preface; Contributors; Introduction; Part I. Atomic Structure: 1. Development of atomic many-body theory Ingvar Lindgren; 2. Relativistic MBPT for highly charged ions W. R. Johnson; 3. Parity nonconservation in atoms S. A. Blundell, W. R. Johnson, and J. Sapirstein; Part II. Photoionization of Atoms: 4. Single photoionization processes J. J. Boyle, and M. D. Kutzner; 5. Photoionization dominated by double excitation T. N. Chang; 6. Direct double photoionization in atoms Z. W. Liu; 7. Photoelectron angular distributions Steven T. Manson; Part III. A. Atomic Scattering - General Considerations: 8. The many-body approach to electron-atom collisions M. Ya Amusia; 9. Theoretical aspects of electron impact ionization P. L. Altick; Part III. B. Atomic Scattering - Low-Order Applications: 10. Perturbation series methods D. H. Madison; 11. Target dependence of the triply differential cross section Cheng Pan and Anthony F. Starace; 12. Overview of Thomas processes for fast mass transfer J. H. McGuire, Jack C. Straton and T. Ishihara; Part III. C. Atomic Scattering - All-Order Applications: 13. R-matrix Theory: Some Recent Applications Philip G. Burke: 14. Electron scattering: application of Dirac R-matrix theory Wasantha Wijesundera, Ian Grant and Patrick Norrington; 15. Close coupling and distorted-wave theory D. C. Griffin and M. S. Pindzola; Appendix: Units and notation; References; Index.

  18. Many-Body Atomic Physics

    NASA Astrophysics Data System (ADS)

    Boyle, J. J.; Pindzola, M. S.

    2005-11-01

    Preface; Contributors; Introduction; Part I. Atomic Structure: 1. Development of atomic many-body theory Ingvar Lindgren; 2. Relativistic MBPT for highly charged ions W. R. Johnson; 3. Parity nonconservation in atoms S. A. Blundell, W. R. Johnson, and J. Sapirstein; Part II. Photoionization of Atoms: 4. Single photoionization processes J. J. Boyle, and M. D. Kutzner; 5. Photoionization dominated by double excitation T. N. Chang; 6. Direct double photoionization in atoms Z. W. Liu; 7. Photoelectron angular distributions Steven T. Manson; Part III. A. Atomic Scattering - General Considerations: 8. The many-body approach to electron-atom collisions M. Ya Amusia; 9. Theoretical aspects of electron impact ionization P. L. Altick; Part III. B. Atomic Scattering - Low-Order Applications: 10. Perturbation series methods D. H. Madison; 11. Target dependence of the triply differential cross section Cheng Pan and Anthony F. Starace; 12. Overview of Thomas processes for fast mass transfer J. H. McGuire, Jack C. Straton and T. Ishihara; Part III. C. Atomic Scattering - All-Order Applications: 13. R-matrix Theory: Some Recent Applications Philip G. Burke: 14. Electron scattering: application of Dirac R-matrix theory Wasantha Wijesundera, Ian Grant and Patrick Norrington; 15. Close coupling and distorted-wave theory D. C. Griffin and M. S. Pindzola; Appendix: Units and notation; References; Index.

  19. Versatile cold atom target apparatus

    SciTech Connect

    Goetz, Simone; Hoeltkemeier, Bastian; Hofmann, Christoph S.; Litsch, Dominic; DePaola, Brett D.; Weidemueller, Matthias

    2012-07-15

    We report on a compact and transportable apparatus that consists of a cold atomic target at the center of a high resolution recoil ion momentum spectrometer. Cold rubidium atoms serve as a target which can be operated in three different modes: in continuous mode, consisting of a cold atom beam generated by a two-dimensional magneto-optical trap, in normal mode in which the atoms from the beam are trapped in a three-dimensional magneto-optical trap (3D MOT), and in high density mode in which the 3D MOT is operated in dark spontaneous optical trap configuration. The targets are characterized using photoionization.

  20. Energy partitioning for ``fuzzy'' atoms

    NASA Astrophysics Data System (ADS)

    Salvador, P.; Mayer, I.

    2004-03-01

    The total energy of a molecule is presented as a sum of one- and two-atomic energy components in terms of "fuzzy" atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another. By proper definitions the energy components are on the chemical energy scale. The method is realized by using Becke's integration scheme and weight function permitting very effective numerical integrations.

  1. HPAM: Hirshfeld partitioned atomic multipoles

    NASA Astrophysics Data System (ADS)

    Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

    2012-02-01

    An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from l=0 (atomic charges) to l=4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank l are shown to exactly reproduce ab initio molecular multipole moments of rank L for L⩽l. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only ( l=0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. Program summaryProgram title: HPAM Catalogue identifier: AEKP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v2 No. of lines in distributed program, including test data, etc.: 500 809 No. of bytes in distributed program, including test data, etc.: 13 424 494 Distribution format: tar.gz Programming language: C Computer: Any Operating system: Linux RAM: Typically, a few hundred megabytes Classification: 16.13 External routines: The program requires 'formatted checkpoint' files obtained from the Gaussian 03 or Gaussian 09 quantum chemistry program. Nature of problem: An ab initio

  2. Improving the physical realism and structural accuracy of protein models by a two-step atomic-level energy minimization.

    PubMed

    Xu, Dong; Zhang, Yang

    2011-11-16

    Most protein structural prediction algorithms assemble structures as reduced models that represent amino acids by a reduced number of atoms to speed up the conformational search. Building accurate full-atom models from these reduced models is a necessary step toward a detailed function analysis. However, it is difficult to ensure that the atomic models retain the desired global topology while maintaining a sound local atomic geometry because the reduced models often have unphysical local distortions. To address this issue, we developed a new program, called ModRefiner, to construct and refine protein structures from Cα traces based on a two-step, atomic-level energy minimization. The main-chain structures are first constructed from initial Cα traces and the side-chain rotamers are then refined together with the backbone atoms with the use of a composite physics- and knowledge-based force field. We tested the method by performing an atomic structure refinement of 261 proteins with the initial models constructed from both ab initio and template-based structure assemblies. Compared with other state-of-art programs, ModRefiner shows improvements in both global and local structures, which have more accurate side-chain positions, better hydrogen-bonding networks, and fewer atomic overlaps. ModRefiner is freely available at http://zhanglab.ccmb.med.umich.edu/ModRefiner.

  3. Spin Chains and Electron Transfer at Stepped Silicon Surfaces.

    PubMed

    Aulbach, J; Erwin, S C; Claessen, R; Schäfer, J

    2016-04-13

    High-index surfaces of silicon with adsorbed gold can reconstruct to form highly ordered linear step arrays. These steps take the form of a narrow strip of graphitic silicon. In some cases--specifically, for Si(553)-Au and Si(557)-Au--a large fraction of the silicon atoms at the exposed edge of this strip are known to be spin-polarized and charge-ordered along the edge. The periodicity of this charge ordering is always commensurate with the structural periodicity along the step edge and hence leads to highly ordered arrays of local magnetic moments that can be regarded as "spin chains." Here, we demonstrate theoretically as well as experimentally that the closely related Si(775)-Au surface has--despite its very similar overall structure--zero spin polarization at its step edge. Using a combination of density-functional theory and scanning tunneling microscopy, we propose an electron-counting model that accounts for these differences. The model also predicts that unintentional defects and intentional dopants can create local spin moments at Si(hhk)-Au step edges. We analyze in detail one of these predictions and verify it experimentally. This finding opens the door to using techniques of surface chemistry and atom manipulation to create and control silicon spin chains.

  4. Spin Chains and Electron Transfer at Stepped Silicon Surfaces.

    PubMed

    Aulbach, J; Erwin, S C; Claessen, R; Schäfer, J

    2016-04-13

    High-index surfaces of silicon with adsorbed gold can reconstruct to form highly ordered linear step arrays. These steps take the form of a narrow strip of graphitic silicon. In some cases--specifically, for Si(553)-Au and Si(557)-Au--a large fraction of the silicon atoms at the exposed edge of this strip are known to be spin-polarized and charge-ordered along the edge. The periodicity of this charge ordering is always commensurate with the structural periodicity along the step edge and hence leads to highly ordered arrays of local magnetic moments that can be regarded as "spin chains." Here, we demonstrate theoretically as well as experimentally that the closely related Si(775)-Au surface has--despite its very similar overall structure--zero spin polarization at its step edge. Using a combination of density-functional theory and scanning tunneling microscopy, we propose an electron-counting model that accounts for these differences. The model also predicts that unintentional defects and intentional dopants can create local spin moments at Si(hhk)-Au step edges. We analyze in detail one of these predictions and verify it experimentally. This finding opens the door to using techniques of surface chemistry and atom manipulation to create and control silicon spin chains. PMID:26974012

  5. Interaction between DNA and trimethyl-ammonium bromides with different alkyl chain lengths.

    PubMed

    Cheng, Chao; Ran, Shi-Yong

    2014-01-01

    The interaction between λ--DNA and cationic surfactants with varying alkyl chain lengths was investigated. By dynamic light scattering method, the trimethyl-ammonium bromides-DNA complex formation was shown to be dependent on the length of the surfactant's alkyl chain. For surfactants with sufficient long alkyl chain (CTAB, TTAB, DTAB), the compacted particles exist with a size of ~60-110 nm at low surfactant concentrations. In contrast, high concentration of surfactants leads to aggregates with increased sizes. Atomic force microscope scanning also supports the above observation. Zeta potential measurements show that the potential of the particles decreases with the increase of surfactant concentration (CTAB, TTAB, DTAB), which contributes much to the coagulation of the particles. For OTAB, the surfactant with the shortest chain in this study, it cannot fully neutralize the charges of DNA molecules; consequently, the complex is looser than other surfactant-DNA structures.

  6. Interaction between DNA and Trimethyl-Ammonium Bromides with Different Alkyl Chain Lengths

    PubMed Central

    Cheng, Chao; Ran, Shi-Yong

    2014-01-01

    The interaction between λ—DNA and cationic surfactants with varying alkyl chain lengths was investigated. By dynamic light scattering method, the trimethyl-ammonium bromides-DNA complex formation was shown to be dependent on the length of the surfactant's alkyl chain. For surfactants with sufficient long alkyl chain (CTAB, TTAB, DTAB), the compacted particles exist with a size of ~60–110 nm at low surfactant concentrations. In contrast, high concentration of surfactants leads to aggregates with increased sizes. Atomic force microscope scanning also supports the above observation. Zeta potential measurements show that the potential of the particles decreases with the increase of surfactant concentration (CTAB, TTAB, DTAB), which contributes much to the coagulation of the particles. For OTAB, the surfactant with the shortest chain in this study, it cannot fully neutralize the charges of DNA molecules; consequently, the complex is looser than other surfactant-DNA structures. PMID:24574926

  7. Confined linear carbon chains as a route to bulk carbyne.

    PubMed

    Shi, Lei; Rohringer, Philip; Suenaga, Kazu; Niimi, Yoshiko; Kotakoski, Jani; Meyer, Jannik C; Peterlik, Herwig; Wanko, Marius; Cahangirov, Seymur; Rubio, Angel; Lapin, Zachary J; Novotny, Lukas; Ayala, Paola; Pichler, Thomas

    2016-06-01

    Strong chemical activity and extreme instability in ambient conditions characterize carbyne, an infinite sp(1) hybridized carbon chain. As a result, much less has been explored about carbyne as compared to other carbon allotropes such as fullerenes, nanotubes and graphene. Although end-capping groups can be used to stabilize carbon chains, length limitations are still a barrier for production, and even more so for application. We report a method for the bulk production of long acetylenic linear carbon chains protected by thin double-walled carbon nanotubes. The synthesis of very long arrangements is confirmed by a combination of transmission electron microscopy, X-ray diffraction and (near-field) resonance Raman spectroscopy. Our results establish a route for the bulk production of exceptionally long and stable chains composed of more than 6,000 carbon atoms, representing an elegant forerunner towards the final goal of carbyne's bulk production. PMID:27043782

  8. Manipulation of ultracold atoms using double-loop microtraps

    NASA Astrophysics Data System (ADS)

    van Wijngaarden, W. A.; Jian, B.; Mouraviev, A.

    2016-05-01

    Ultracold atoms created using microtraps are being used in an increasing number of diverse applications. This paper reviews the double-loop microtrap which consists of two concentric circular wire loops carrying oppositely oriented currents. This generates a magnetic field configuration that traps a magnetic dipole in three-dimensions. The position of the trapped atoms relative to the atom chip surface containing the microwire loops, can be precisely controlled by applying different currents in the two loops or alternatively using a so called bias magnetic field oriented perpendicular to the chip surface. Double-loop microtraps can be daisy chained in series to create a one- or two-dimensional microtrap array. Experiments that have demonstrated a double-loop microtrap array are discussed. Future possibilities are presented as to how atoms can be transferred between adjacent microtraps as well as the use of an additional micro sized Ioffe coil to create a trap having a nonzero magnetic field minimum to reduce atom loss by suppressing Majorana transitions.

  9. Manipulation of Ultracold Atoms using Double-Loop Microtraps

    NASA Astrophysics Data System (ADS)

    van Wijngaarden, William; Jian, Bin; Mouraviev, Andrei

    2016-05-01

    Ultracold atoms created using microtraps are being used in an increasing number of diverse applications. This talk discusses exciting work demonstrating a double-loop microtrap which consists of two concentric circular wire loops carrying oppositely oriented currents. This generates a magnetic field configuration that traps a magnetic dipole in three dimensions. The position of the trapped atoms relative to the atom chip surface containing the microwire loops, can be precisely controlled by applying different currents in the two lops or alternatively using a so called bias magnetic field oriented perpendicular to the chip surface. An important advantage of the double-loop microtrap is that it can be daisy chained in series to create a one or two dimensional microtrap array. Future possibilities are presented as to how atoms can be transferred between adjacent microtraps as well as the use of an additional micro sized Ioffe coil to create a trap having a nonzero magnetic field minimum to reduce atom loss by suppressing Majorana transitions.

  10. Prediction of conformationally dependent atomic multipole moments in carbohydrates.

    PubMed

    Cardamone, Salvatore; Popelier, Paul L A

    2015-12-15

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings.

  11. A Quantum Model of Atoms (the Energy Levels of Atoms).

    ERIC Educational Resources Information Center

    Rafie, Francois

    2001-01-01

    Discusses the model for all atoms which was developed on the same basis as Bohr's model for the hydrogen atom. Calculates the radii and the energies of the orbits. Demonstrates how the model obeys the de Broglie's hypothesis that the moving electron exhibits both wave and particle properties. (Author/ASK)

  12. Atomic masses 1993. The 1993 atomic mass evaluation

    NASA Astrophysics Data System (ADS)

    Audi, G.; Wapstra, A. H.

    1993-11-01

    The 1993 atomic mass evaluation by G. Audi and A.H. Wapstra is documented. The resulting data files containing recommended values of atomic masses, obtained by experiment of systematics, and related data such as reaction and separation energies are described. The data files can be obtained through online services from several nuclear data centers or on magnetic tape, free of charge.

  13. Intermolecular atom-atom bonds in crystals - a chemical perspective.

    PubMed

    Thakur, Tejender S; Dubey, Ritesh; Desiraju, Gautam R

    2015-03-01

    Short atom-atom distances between molecules are almost always indicative of specific intermolecular bonding. These distances may be used to assess the significance of all hydrogen bonds, including the C-H⋯O and even weaker C-H⋯F varieties.

  14. Detection of palladium by cold atom solution atomic absorption.

    PubMed

    Molloy, John L; Holcombe, James A

    2006-09-15

    One of the largest obstacles in miniaturizing traditional atomic spectroscopic sources is the need for a thermal/electrical source for free atom production. A single article in the literature has demonstrated atomic absorption detection of Ag, Cu, and Pd in solution at room temperature for atoms in the gas phase, which may ultimately permit miniaturization. Unfortunately, several laboratories have found that reproducing the phenomenon has been difficult. Without a sound fundamental explanation of the processes leading to the signal, one must conclude that it can be done, but some unsuspected and unknown design/methodological nuances are responsible for only a single reported success. Gas phase atoms could exist at room temperature "in solution" if the atoms were trapped in very small bubbles. In the current study, submicrometer-sized bubbles were created in a flow-through cell during the mixing of an alcohol-water solution containing a reducing agent with water containing the analyte. A repeatable atomic absorption signal was produced. Replacement of ethanol with 1-propanol and use of a surfactant increased the signal. Limits of detection of approximately 100 ppb in Pd were achieved, and it is estimated that approximately 0.4% of the Pd initially added is contained within the bubbles as gaseous atoms. The paper discusses the fundamental processes needed to achieve a repeatable signal. PMID:16970344

  15. How to Test Atom and Neutron Neutrality with Atom Interferometry

    SciTech Connect

    Arvanitaki, Asimina; Dimopoulos, Savas; Geraci, Andrew A.; Hogan, Jason; Kasevich, Mark

    2008-03-28

    We propose an atom-interferometry experiment based on the scalar Aharonov-Bohm effect which detects an atom charge at the 10{sup -28}e level, and improves the current laboratory limits by 8 orders of magnitude. This setup independently probes neutron charges down to 10{sup -28}e, 7 orders of magnitude below current bounds.

  16. Testing Atom and Neutron Neutrality with Atom Interferometry

    SciTech Connect

    Arvanitaki, Asimina; Dimopoulos, Savas; Geraci, Andrew A.; Hogan, Jason; Kasevich, Mark; /Stanford U., Phys. Dept.

    2008-01-07

    We propose an atom-interferometry experiment based on the scalar Aharonov-Bohm effect which detects an atom charge at the 10{sup -28} e level, and improves the current laboratory limits by 8 orders of magnitude. This setup independently probes neutron charges down to 10{sup 28} e, 7 orders of magnitude below current bounds.

  17. Surface energy of silicas, grafted with alkyl chains of increasing lengths, as measured by contact angle techniques

    SciTech Connect

    Kessaissia, Z. Papirer, E.; Donnet, J.B.

    1981-08-01

    Silica, modified by esterification with linear alcohols having between 1 and 20 carbon atoms, is compacted into smooth discs. Their surface polarity, measured by contact angle techniques, decreases with increasing surface coverage and chain length of the grafts. For the longer chains, the surface energy of the grafted silicas reaches a value close to the one of poly(ethylene). The spreading pressures of water on the modified silicas were measured either by contact angle or vapor adsorption techniques. 13 references.

  18. Demonstration of a cold atom beam splitter on atom chip

    NASA Astrophysics Data System (ADS)

    Jiang, Xiaojun; Li, Xiaolin; Zhang, Haichao; Wang, Yuzhu

    2016-08-01

    We report an experimental demonstration of a new scheme to split cold atoms on an atom chip. The atom chip consists of a U-wire and a Z-wire. The cold atom cloud is initially loaded and prepared in the Z-trap, which is split into two separate parts by switching on the current of the U-wire. The two separate atom clouds have a distance more than one millimeter apart from each other and show almost symmetrical profiles, corresponding to about a 50/50 splitting ratio. Project supported by the State Key Basic Research Program of China (Grant No. 2011CB921504) and the National Natural Science Foundation of China (Grant No. 91536107).

  19. Demonstration of a cold atom beam splitter on atom chip

    NASA Astrophysics Data System (ADS)

    Jiang, Xiaojun; Li, Xiaolin; Zhang, Haichao; Wang, Yuzhu

    2016-08-01

    We report an experimental demonstration of a new scheme to split cold atoms on an atom chip. The atom chip consists of a U-wire and a Z-wire. The cold atom cloud is initially loaded and prepared in the Z-trap, which is split into two separate parts by switching on the current of the U-wire. The two separate atom clouds have a distance more than one millimeter apart from each other and show almost symmetrical profiles, corresponding to about a 50/50 splitting ratio. Project supported by the State Key Basic Research Program of China (Grant No. 2011CB921504) and the National Natural Science Foundation of China (Grant No. 91536107).

  20. Polymerization as a Model Chain Reaction

    ERIC Educational Resources Information Center

    Morton, Maurice

    1973-01-01

    Describes the features of the free radical, anionic, and cationic mechanisms of chain addition polymerization. Indicates that the nature of chain reactions can be best taught through the study of macromolecules. (CC)

  1. Information flow in the pharmaceutical supply chain.

    PubMed

    Yousefi, Nazila; Alibabaei, Ahmad

    2015-01-01

    Managing the supply chain plays an important role in creating competitive advantages for companies. Adequate information flow in supply chain is one of the most important issues in SCM. Therefore, using certain Information Systems can have a significant role in managing and integrating data and information within the supply chain. Pharmaceutical supply chain is more complex than many other supply chains, in the sense that it can affect social and political perspectives. On the other hand, managing the pharmaceutical supply chain is difficult because of its complexity and also government regulations in this field. Although, Iran has progressed a lot in pharmaceutical manufacturing, still there are many unsolved issues in managing the information flow in the pharmaceutical supply chain. In this study, we reviewed the benefits of using different levels of an integrated information system in the supply chain and the possible challenges ahead.

  2. Information flow in the pharmaceutical supply chain.

    PubMed

    Yousefi, Nazila; Alibabaei, Ahmad

    2015-01-01

    Managing the supply chain plays an important role in creating competitive advantages for companies. Adequate information flow in supply chain is one of the most important issues in SCM. Therefore, using certain Information Systems can have a significant role in managing and integrating data and information within the supply chain. Pharmaceutical supply chain is more complex than many other supply chains, in the sense that it can affect social and political perspectives. On the other hand, managing the pharmaceutical supply chain is difficult because of its complexity and also government regulations in this field. Although, Iran has progressed a lot in pharmaceutical manufacturing, still there are many unsolved issues in managing the information flow in the pharmaceutical supply chain. In this study, we reviewed the benefits of using different levels of an integrated information system in the supply chain and the possible challenges ahead. PMID:26664401

  3. Information flow in the pharmaceutical supply chain

    PubMed Central

    Yousefi, Nazila; Alibabaei, Ahmad

    2015-01-01

    Managing the supply chain plays an important role in creating competitive advantages for companies. Adequate information flow in supply chain is one of the most important issues in SCM. Therefore, using certain Information Systems can have a significant role in managing and integrating data and information within the supply chain. Pharmaceutical supply chain is more complex than many other supply chains, in the sense that it can affect social and political perspectives. On the other hand, managing the pharmaceutical supply chain is difficult because of its complexity and also government regulations in this field. Although, Iran has progressed a lot in pharmaceutical manufacturing, still there are many unsolved issues in managing the information flow in the pharmaceutical supply chain. In this study, we reviewed the benefits of using different levels of an integrated information system in the supply chain and the possible challenges ahead. PMID:26664401

  4. Ion-Atom Cold Collisions and Atomic Clocks

    NASA Technical Reports Server (NTRS)

    Prestage, John D.; Maleki, Lute; Tjoelker, Robert L.

    1997-01-01

    Collisions between ultracold neutral atoms have for some time been the subject of investigation, initially with hydrogen and more recently with laser cooled alkali atoms. Advances in laser cooling and trapping of neutral atoms in a Magneto-Optic Trap (MOT) have made cold atoms available as the starting point for many laser cooled atomic physics investigations. The most spectacularly successful of these, the observation of Bose-Einstein Condensation (BEC) in a dilute ultra-cold spin polarized atomic vapor, has accelerated the study of cold collisions. Experimental and theoretical studies of BEC and the long range interaction between cold alkali atoms is at the boundary of atomic and low temperature physics. Such studies have been difficult and would not have been possible without the development and advancement of laser cooling and trapping of neutral atoms. By contrast, ion-atom interactions at low temperature, also very difficult to study prior to modern day laser cooling, have remained largely unexplored. But now, many laboratories worldwide have almost routine access to cold neutral atoms. The combined technologies of ion trapping, together with laser cooling of neutrals has made these studies experimentally feasible and several very important, novel applications might come out of such investigations . This paper is an investigation of ion-atom interactions in the cold and ultra-cold temperature regime. Some of the collisional ion-atom interactions present at room temperature are very much reduced in the low temperature regime. Reaction rates for charge transfer between unlike atoms, A + B(+) approaches A(+) + B, are expected to fall rapidly with temperature, approximately as T(sup 5/2). Thus, cold mixtures of atoms and ions are expected to coexist for very long times, unlike room temperature mixtures of the same ion-atom combination. Thus, it seems feasible to cool ions via collisions with laser cooled atoms. Many of the conventional collisional interactions

  5. Effects of short-chain fatty acids on the neuronal membrane functions of Helix pomatia. III. /sup 22/Na efflux from the cells

    SciTech Connect

    Saghyan, A.A.; Dadalian, S.S.; Takenaka, T.; Suleymanian, M.A.; Ayrapetyan, S.N.

    1986-12-01

    The effect of short-chain fatty acids on both ouabain-sensitive and ouabain-insensitive fractions of /sup 22/Na efflux from the neurons of Helix pomatia was studied. Fatty acids, having fewer than 10 carbon atoms in the hydrocarbon chain, increased the ouabain-sensitive /sup 22/Na efflux from the neurons, while fatty acids, having more than 9 carbon atoms, inhibited the /sup 22/Na efflux in comparison with that in normal physiological solution. All the fatty acids used had an inhibiting effect on the ouabain-insensitive /sup 22/Na efflux from the cells independent on the number of carbon atoms in the hydrocarbon chain. These studies indicate that these short-chain fatty acids can be effective modulators of both ouabain-sensitive and ouabain-insensitive fractions of Na efflux from the cells.

  6. Thin film atomic hydrogen detectors

    NASA Technical Reports Server (NTRS)

    Gruber, C. L.

    1977-01-01

    Thin film and bead thermistor atomic surface recombination hydrogen detectors were investigated both experimentally and theoretically. Devices were constructed on a thin Mylar film substrate. Using suitable Wheatstone bridge techniques sensitivities of 80 microvolts/2x10 to the 13th power atoms/sec are attainable with response time constants on the order of 5 seconds.

  7. Algorithms for international atomic time.

    PubMed

    Panfilo, Gianna; Arias, E Felicitas

    2010-01-01

    This article reviews the creation and technical evolution of atomic time scales. In particular, we focus our attention on the method of calculation and the characteristics of International Atomic Time (TAI), and show how it is disseminated at the ultimate level of precision.

  8. Building Atoms Shell by Shell.

    ERIC Educational Resources Information Center

    Sussman, Beverly

    1993-01-01

    Describes an atom-building activity where students construct three-dimensional models of atoms using a styrofoam ball as the nucleus and pom-poms, gum drops, minimarshmallows, or other small items of two different colors to represent protons and neutrons attached. Rings of various sizes with pom-poms attached represent electron shells and…

  9. Microfabricated Spin Polarized Atomic Magnetometers

    NASA Astrophysics Data System (ADS)

    Jimenez Martinez, Ricardo

    Spin polarized atomic magnetometers involve the preparation of atomic spins and their detection for monitoring magnetic fields. Due to the fact that magnetic fields are ubiquitous in our world, spin polarized atomic magnetometers are used in a wide range of applications from the detection of magnetic fields generated by the human heart and brain to the detection of nuclear magnetic resonance. In this thesis we developed microfabricated spin polarized atomic magnetometers. These sensors are based on optical pumping and spin-exchange collisions between alkali atoms and noble gases contained in microfabricated millimeter-scale vapor cells. In the first part of the thesis, we improved different features of current microfabricated optical magnetometers. Specifically, we improved the bandwidth of these devices, without degrading their magnetic field sensitivity, by broadening their magnetic resonance through spin-exchange collisions between alkali atoms. We also implemented all-optical excitation techniques to avoid problems, such as the magnetic perturbation of the environment, induced by the radio-frequency fields used in some of these sensors. In the second part of the thesis we demonstrated a microfluidic chip for the optical production and detection of hyperpolarized Xe gas through spin-exchange collisions with optically pumped Rb atoms. These devices are critical for the widespread use of spin polarized atomic magnetometers in applications requiring simple, compact, low-cost, and portable instrumentation.

  10. The Stair-Step Atom.

    ERIC Educational Resources Information Center

    Jordan, Thomas M.; And Others

    1992-01-01

    Presents a model of a generic atom that is used to represent the movement of electrons from lower to higher levels and vice-versa due to excitation and de-excitation of the atom. As the process of de-excitation takes place, photons represented by colored ping-pong balls are emitted, indicating the emission of light. (MDH)

  11. Fuel Injector With Shear Atomizer

    NASA Technical Reports Server (NTRS)

    Beal, George W.; Mills, Virgil L.; Smith, Durward B., II; Beacom, William F.

    1995-01-01

    Atomizer for injecting liquid fuel into combustion chamber uses impact and swirl to break incoming stream of fuel into small, more combustible droplets. Slanted holes direct flow of liquid fuel to stepped cylindrical wall. Impact on wall atomizes liquid. Air flowing past vanes entrains droplets of liquid in swirling flow. Fuel injected at pressure lower than customarily needed.

  12. Fast Atom Bombardment Mass Spectrometry.

    ERIC Educational Resources Information Center

    Rinehart, Kenneth L., Jr.

    1982-01-01

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

  13. Paramagnetic particle assemblies as colloidal models for atomic and molecular systems

    NASA Astrophysics Data System (ADS)

    Li, Dichuan

    2011-12-01

    Colloidal particles are ideal models for studying the behavior of atomic and molecular systems. They resemble their atomic and molecular analogues in that their dynamics are driven by thermal energy and their equilibrium properties are controlled by inter-particle interactions. Based on this analogy, it is reasonable to construct colloidal chains, where each particle represents a repeat unit, as models for polymers. The advantages of this system over molecular systems are its controllable rigidity, contour length and diameter, as well as the convenience to capture its instantaneous shape and position via video microscopy, which are not trivial to realize in molecular systems. By utilizing the dipolar properties of magnetic colloids, a number of groups have assembled semiflexible and rigid colloidal chains by cross-linking magnetic beads under a magnetic field using polymer linkers. Recently, efforts in constructing colloidal chains led even to anisotropic magnetic colloidal chains that mimic the detailed atomic arrangements of polymers. These properties make colloidal chains possible candidates for the classic bead-spring or bead-rod model systems for semiflexible and rigid polymers. In my thesis, I present a method for generating linear colloidal chain structures by linking surface functionalized paramagnetic particles using DNA. First, I investigate the force interactions between individual magnetic particles under different conditions to optimize the resulting chain stability. A systematic study the bending and rotational diffusion dynamics of the chains and their relationship with the DNA linking chemistry is presented. I then demonstrate their use as a ideal model system to study polymer dynamics In addition, a technique to measure short-range repulsive surface forces between these colloids with high precision was developed. Building on these repulsive force studies, a colloidal system to study 2-D phase transitions was created. This thesis provides insights

  14. Atoms in flux

    SciTech Connect

    Damian, M.

    1996-07-01

    In 1953, President Eisenhower offered the United Nations his vision for peaceful uses of atomic energy, which included the construction of nuclear power plants to generate electricity. However, in the four decades since the infancy of the nuclear-energy industry, its creators` dream of cheap, abundant, and safe source of energy has not been fully realized, says Michel Damian, research associate with the Institut d`Economie et de Politique de l`Energie in France. Though some observers cite such nuclear mishaps as Three Mile Island and Chernobyl as the reason for the slowdown in the nuclear industry, Damian lays the blame largely on the inflated estimates of the future need for electricity made in the 1960`s. {open_quotes}In fact, declining demand for electricity may be a more critical factor in the slow growth of commercial nuclear power worldwide than the poor track record of nuclear power-plant construction and operation,{close_quotes} he notes. No clear resolution to the woes of the nuclear-energy industry is in sight, Damian says. {open_quotes}Indeed, that will occur only when engineers design a risk-free reactor and find a safe, long-term disposal method for nuclear waste.{close_quotes}

  15. Hyperthermal atomic oxygen generator

    NASA Technical Reports Server (NTRS)

    Khandelwal, Govind S.; Wu, Dongchuan

    1990-01-01

    Characterization of the transport properties of oxygen through silver was continued. Specifically, experiments measuring the transport through Ag(111), Ag(110), Ag(100) single crystals and through Ag0.05 Zr alloy were completed. In addition, experiments using glow discharge excitation of oxygen to assist in the transport were completed. It was found that the permeability through the different orientations of single crystal Ag was the same, but significant differences existed in the diffusivity. The experimental ratio of diffusivities, however, was in reasonable agreement with theoretical estimates. Since the solubilities of orientations must be the same, this suggests some problems with the assumption K = DS. The glow discharge experiments show that there is a substantial increase in transport (factor of six) when the upstream pressure is dissociated to some fraction of atoms (which have a much higher sticking coefficient). These results indicate that there is a significant surface limitation because of dissociative adsorption of the molecules. Experiments with the Ag0.05 Zr alloy and its high-grain boundary and defect density show a permeability of greater than a factor of two over ordinary polycrystalline Ag, but it is unclear as to whether this is because of enhanced transport through these defects or whether the Zr and defects on the surface increased the sticking coefficient and therefore the transport.

  16. Deep atomic force microscopy

    SciTech Connect

    Barnard, H.; Drake, B.; Randall, C.; Hansma, P. K.

    2013-12-15

    The Atomic Force Microscope (AFM) possesses several desirable imaging features including the ability to produce height profiles as well as two-dimensional images, in fluid or air, at high resolution. AFM has been used to study a vast selection of samples on the scale of angstroms to micrometers. However, current AFMs cannot access samples with vertical topography of the order of 100 μm or greater. Research efforts have produced AFM scanners capable of vertical motion greater than 100 μm, but commercially available probe tip lengths are still typically less than 10 μm high. Even the longest probe tips are below 100 μm and even at this range are problematic. In this paper, we present a method to hand-fabricate “Deep AFM” probes with tips of the order of 100 μm and longer so that AFM can be used to image samples with large scale vertical topography, such as fractured bone samples.

  17. Atoms and Space

    NASA Technical Reports Server (NTRS)

    Dryden, Hugh L.

    1959-01-01

    The stated subject of this paper is so broad that it might include everything from the study of the infinitely small recesses of the atom to the vast infinity of galactic space. We will therefore begin by limiting the scope of the subject to a discussion of three questions: --- (1) What are the potentialities of the use of nuclear energy in the exploration of space? --- (2) What uses of nuclear energy in space exploration are expected in the next decade? - - - (3) What is likely to be the impact of space exploration on the development of other applications of nuclear energy? We will discuss these questions in relation to the space activities of the United States as set forth in the National Aeronautics and Space Act of 1958 and in the programs of the National Aeronautics and Space Administration, the agency established by Congress to carry out the policy established in that Act that activities in space should be devoted to peaceful purposes for the benefit of all mankind. Such activities include at present the exploration of space to gain greater knowledge and understanding of the earth and its atmosphere, the moon, planets, and the universe; the application of available knowledge to develop capabilities for other activities in space for the benefit of mankind; and the beginning of the exploration of space by man himself.

  18. Atomic motion in Se nanoparticles embedded into a porous glass matrix

    NASA Astrophysics Data System (ADS)

    Golosovsky, I. V.; Smirnov, O. P.; Delaplane, R. G.; Wannberg, A.; Kibalin, Y. A.; Naberezhnov, A. A.; Vakhrushev, S. B.

    2006-11-01

    By neutron diffraction it was shown that nanostructured Se confined within a porous glass matrix exists in a crystalline as well as in an amorphous state. The spontaneous crystallization of crystalline Se from confined amorphous phase was observed. The root-mean-square amplitudes of the atomic motions in the bulk as well as in confinement are found to be essentially different in a basal plane and in the perpendicular direction along the hexagonal axis. The atomic motions in the confined Se differ from the atomic motions in the bulk at low temperatures. The results shows an unusual “freezing" of the atomic motion along the chains, while the atomic motions in the perpendicular plane still keep. This “freezing" is accompanied by the deformation of nanoparticles and the appearance of inner stresses. This effect is attributed to the interaction of confined nanoparticle with the cavity walls.

  19. Controlled Complete Suppression of Single-Atom Inelastic Spin and Orbital Cotunneling.

    PubMed

    Bryant, Benjamin; Toskovic, Ranko; Ferrón, Alejandro; Lado, José L; Spinelli, Anna; Fernández-Rossier, Joaquín; Otte, Alexander F

    2015-10-14

    The inelastic portion of the tunnel current through an individual magnetic atom grants unique access to read out and change the atom's spin state, but it also provides a path for spontaneous relaxation and decoherence. Controlled closure of the inelastic channel would allow for the latter to be switched off at will, paving the way to coherent spin manipulation in single atoms. Here, we demonstrate complete closure of the inelastic channels for both spin and orbital transitions due to a controlled geometric modification of the atom's environment, using scanning tunneling microscopy (STM). The observed suppression of the excitation signal, which occurs for Co atoms assembled into chains on a Cu2N substrate, indicates a structural transition affecting the dz(2) orbital, effectively cutting off the STM tip from the spin-flip cotunneling path.

  20. Controlled Complete Suppression of Single-Atom Inelastic Spin and Orbital Cotunneling.

    PubMed

    Bryant, Benjamin; Toskovic, Ranko; Ferrón, Alejandro; Lado, José L; Spinelli, Anna; Fernández-Rossier, Joaquín; Otte, Alexander F

    2015-10-14

    The inelastic portion of the tunnel current through an individual magnetic atom grants unique access to read out and change the atom's spin state, but it also provides a path for spontaneous relaxation and decoherence. Controlled closure of the inelastic channel would allow for the latter to be switched off at will, paving the way to coherent spin manipulation in single atoms. Here, we demonstrate complete closure of the inelastic channels for both spin and orbital transitions due to a controlled geometric modification of the atom's environment, using scanning tunneling microscopy (STM). The observed suppression of the excitation signal, which occurs for Co atoms assembled into chains on a Cu2N substrate, indicates a structural transition affecting the dz(2) orbital, effectively cutting off the STM tip from the spin-flip cotunneling path. PMID:26366713

  1. High Resolution Neutral Atom Microscope

    NASA Astrophysics Data System (ADS)

    Bucay, Igal; Castillo-Garza, Rodrigo; Stratis, Georgios; Raizen, Mark

    2015-03-01

    We are developing a high resolution neutral atom microscope based on metastable atom electron spectroscopy (MAES). When a metastable atom of a noble gas is near a solid, a surface electron will tunnel to an empty energy level of the metastable atom, thereby ejecting the excited electron from the atom. The emitted electrons carry information regarding the local topography and electronic, magnetic, and chemical structures of most hard materials. Furthermore, using a chromatic aberration corrected magnetic hexapole lens we expect to attain a spatial resolution below 10 nm. We will use this microscope to investigate how local phenomena can give rise to macroscopic effects in materials that cannot be probed using a scanning tunneling microscope, namely insulating transition metal oxides.

  2. Atom mapping with constraint programming.

    PubMed

    Mann, Martin; Nahar, Feras; Schnorr, Norah; Backofen, Rolf; Stadler, Peter F; Flamm, Christoph

    2014-01-01

    Chemical reactions are rearrangements of chemical bonds. Each atom in an educt molecule thus appears again in a specific position of one of the reaction products. This bijection between educt and product atoms is not reported by chemical reaction databases, however, so that the "Atom Mapping Problem" of finding this bijection is left as an important computational task for many practical applications in computational chemistry and systems biology. Elementary chemical reactions feature a cyclic imaginary transition state (ITS) that imposes additional restrictions on the bijection between educt and product atoms that are not taken into account by previous approaches. We demonstrate that Constraint Programming is well-suited to solving the Atom Mapping Problem in this setting. The performance of our approach is evaluated for a manually curated subset of chemical reactions from the KEGG database featuring various ITS cycle layouts and reaction mechanisms.

  3. The Advancement Value Chain: An Exploratory Model

    ERIC Educational Resources Information Center

    Leonard, Edward F., III

    2005-01-01

    Since the introduction of the value chain concept in 1985, several varying, yet virtually similar, value chains have been developed for the business enterprise. Shifting to higher education, can a value chain be found that links together the various activities of advancement so that an institution's leaders can actually look at the philanthropic…

  4. On a Result for Finite Markov Chains

    ERIC Educational Resources Information Center

    Kulathinal, Sangita; Ghosh, Lagnojita

    2006-01-01

    In an undergraduate course on stochastic processes, Markov chains are discussed in great detail. Textbooks on stochastic processes provide interesting properties of finite Markov chains. This note discusses one such property regarding the number of steps in which a state is reachable or accessible from another state in a finite Markov chain with M…

  5. Chains versus Independents: Newspaper and Market Characteristics.

    ERIC Educational Resources Information Center

    Hale, F. Dennis

    A study examined the marketing differences between large chain newspapers and small chain and independent newspapers by analyzing differences in characteristics of the newspapers, patterns of circulation, economic and social conditions of the market, and competition from other print media. The 200 newspapers studied--113 large chain and 87 small…

  6. Exact fractional revival in spin chains

    NASA Astrophysics Data System (ADS)

    Genest, Vincent X.; Vinet, Luc; Zhedanov, Alexei

    2016-09-01

    The occurrence of fractional revival in quantum spin chains is examined. Analytic models where this phenomenon can be exhibited in exact solutions are provided. It is explained that spin chains with fractional revival can be obtained by isospectral deformations of spin chains with perfect state transfer.

  7. Extending the "Knowledge Advantage": Creating Learning Chains

    ERIC Educational Resources Information Center

    Maqsood, Tayyab; Walker, Derek; Finegan, Andrew

    2007-01-01

    Purpose: The purpose of this paper is to develop a synergy between the approaches of knowledge management in a learning organisation and supply chain management so that learning chains can be created in order to unleash innovation and creativity by managing knowledge in supply chains. Design/methodology/approach: Through extensive literature…

  8. Visualisation for System Learning in Supply Chains

    ERIC Educational Resources Information Center

    Lindskog, Magnus; Abrahamsson, Mats; Aronsson, Hakan

    2007-01-01

    Contemporary supply chains are vastly complex, and decisions made by actors have system-wide consequences that these might not be able to foresee. There are gaps between "best practice"-founded theory and actual practice in supply chains. To remedy this, we argue, the supply chain actors need to enhance systems knowledge. There is a need to…

  9. Learning to Integrate: Supply Chains Reconceptualised

    ERIC Educational Resources Information Center

    Sense, Andrew J.; Clements, Michael D. J.

    2007-01-01

    This paper introduces and explains a conception of supply chains from a situated learning perspective. This non-conventional supply chain perspective invites the reader to consider supply chain scenarios as "situated learning opportunities involving multiple communities of practice" interacting and participating together. It is argued that by…

  10. Tunnel current across linear homocatenated germanium chains

    SciTech Connect

    Matsuura, Yukihito

    2014-01-28

    The electronic transport properties of germanium oligomers catenating into linear chains (linear Ge chains) have been theoretically studied using first principle methods. The conduction mechanism of a Ge chain sandwiched between gold electrodes was analyzed based on the density of states and the eigenstates of the molecule in a two-probe environment. Like that of silicon chains (Si chains), the highest occupied molecular orbital of Ge chains contains the extended σ-conjugation of Ge 4p orbitals at energy levels close to the Fermi level; this is in contrast to the electronic properties of linear carbon chains. Furthermore, the conductance of a Ge chain is expected to decrease exponentially with molecular length L. The decay constant β, which is defined as e{sup −βL}, of a Ge chain is similar to that of a Si chain, whereas the conductance of the Ge chains is higher than that of Si chains even though the Ge–Ge bond length is longer than the Si–Si bond length.

  11. Conformational Optimization with Natural Degrees of Freedom: A Novel Stochastic Chain Closure Algorithm

    PubMed Central

    Levitt, Michael

    2010-01-01

    Abstract The present article introduces a set of novel methods that facilitate the use of “natural moves” or arbitrary degrees of freedom that can give rise to collective rearrangements in the structure of biological macromolecules. While such “natural moves” may spoil the stereochemistry and even break the bonded chain at multiple locations, our new method restores the correct chain geometry by adjusting bond and torsion angles in an arbitrary defined molten zone. This is done by successive stages of partial closure that propagate the location of the chain break backwards along the chain. At the end of these stages, the size of the chain break is generally reduced so much that it can be repaired by adjusting the position of a single atom. Our chain closure method is efficient with a computational complexity of O(Nd), where Nd is the number of degrees of freedom used to repair the chain break. The new method facilitates the use of arbitrary degrees of freedom including the “natural” degrees of freedom inferred from analyzing experimental (X-ray crystallography and nuclear magnetic resonance [NMR]) structures of nucleic acids and proteins. In terms of its ability to generate large conformational moves and its effectiveness in locating low energy states, the new method is robust and computationally efficient. PMID:20726792

  12. Biosynthesis and Elongation of Short- and Medium-Chain-Length Fatty Acids

    PubMed Central

    van der Hoeven, Rutger S.; Steffens, John C.

    2000-01-01

    Short- and medium-chain-length fatty acids (FAs) are important constituents of a wide array of natural products. Branched and straight short-chain-length FAs originate from branched chain amino acid metabolism, and serve as primers for elongation in FA synthase-like reactions. However, a recent model proposes that the one-carbon extension reactions that utilize 2-oxo-3-methylbutyric acid in leucine biosynthesis also catalyze a repetitive one-carbon elongation of short-chain primers to medium-chain-length FAs. The existence of such a mechanism would require a novel form of regulation to control carbon flux between amino acid and FA biosynthesis. A critical re-analysis of the data used to support this pathway fails to support the hypothesis for FA elongation by one-carbon extension cycles of α-ketoacids. Therefore, we tested the hypothesis experimentally using criteria that distinguish between one- and two-carbon elongation mechanisms: (a) isotopomer patterns in terminal carbon atom pairs of branched and straight FAs resulting from differential labeling with [13C]acetate; (b) [13C]threonine labeling patterns in odd- and even chain length FAs; and (c) differential sensitivity of elongation reactions to inhibition by cerulenin. All three criteria indicated that biosynthesis of medium-chain length FAs is mediated primarily by FA synthase-like reactions. PMID:10631271

  13. From Isotropic to Anisotropic Side Chain Representations: Comparison of Three Models for Residue Contact Estimation

    PubMed Central

    Sun, Weitao; He, Jing

    2011-01-01

    The criterion to determine residue contact is a fundamental problem in deriving knowledge-based mean-force potential energy calculations for protein structures. A frequently used criterion is to require the side chain center-to-center distance or the -to- atom distance to be within a pre-determined cutoff distance. However, the spatially anisotropic nature of the side chain determines that it is challenging to identify the contact pairs. This study compares three side chain contact models: the Atom Distance criteria (ADC) model, the Isotropic Sphere Side chain (ISS) model and the Anisotropic Ellipsoid Side chain (AES) model using 424 high resolution protein structures in the Protein Data Bank. The results indicate that the ADC model is the most accurate and ISS is the worst. The AES model eliminates about 95% of the incorrectly counted contact-pairs in the ISS model. Algorithm analysis shows that AES model is the most computational intensive while ADC model has moderate computational cost. We derived a dataset of the mis-estimated contact pairs by AES model. The most misjudged pairs are Arg-Glu, Arg-Asp and Arg-Tyr. Such a dataset can be useful for developing the improved AES model by incorporating the pair-specific information for the cutoff distance. PMID:21552527

  14. From isotropic to anisotropic side chain representations: comparison of three models for residue contact estimation.

    PubMed

    Sun, Weitao; He, Jing

    2011-01-01

    The criterion to determine residue contact is a fundamental problem in deriving knowledge-based mean-force potential energy calculations for protein structures. A frequently used criterion is to require the side chain center-to-center distance or the -to- atom distance to be within a pre-determined cutoff distance. However, the spatially anisotropic nature of the side chain determines that it is challenging to identify the contact pairs. This study compares three side chain contact models: the Atom Distance criteria (ADC) model, the Isotropic Sphere Side chain (ISS) model and the Anisotropic Ellipsoid Side chain (AES) model using 424 high resolution protein structures in the Protein Data Bank. The results indicate that the ADC model is the most accurate and ISS is the worst. The AES model eliminates about 95% of the incorrectly counted contact-pairs in the ISS model. Algorithm analysis shows that AES model is the most computational intensive while ADC model has moderate computational cost. We derived a dataset of the mis-estimated contact pairs by AES model. The most misjudged pairs are Arg-Glu, Arg-Asp and Arg-Tyr. Such a dataset can be useful for developing the improved AES model by incorporating the pair-specific information for the cutoff distance. PMID:21552527

  15. In-situ control system for atomization

    DOEpatents

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

    1995-06-13

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

  16. In-situ control system for atomization

    DOEpatents

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

    1995-06-13

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

  17. Self-assembly of metal atoms (Na, K, Ca) on graphene

    NASA Astrophysics Data System (ADS)

    Zhou, Jian; Zhang, Shunhong; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

    2015-01-01

    A thorough search of the distribution pattern of Na, K, and Ca atoms on graphene surface, carried out using a synergistic combination of density functional theory and particle swarm optimization algorithm, yielded some unusual results. The equilibrium distribution is concentration and metal dependent; the metal atoms distribute uniformly when their coverage ratio M : C (M = Na, K, Ca) is 1 : 6, but Na and Ca atoms self-assemble to form parallel quasi-one-dimensional chains when their coverage is reduced to 1 : 8. At the higher concentration (M : C = 1 : 6), electron-phonon coupling calculations further show that the NaC6 is a superconductor with critical temperature of 5.8 K, which is the highest value among all the stable alkali or alkaline-earth metal decorated monolayer graphene systems studied to-date. At the lower concentration (M : C = 1 : 8) and depending on metal species, well-aligned atomic metal chains interact with graphene with varying intensity, making it possible to achieve either rigid or non-rigid band doping in graphene.A thorough search of the distribution pattern of Na, K, and Ca atoms on graphene surface, carried out using a synergistic combination of density functional theory and particle swarm optimization algorithm, yielded some unusual results. The equilibrium distribution is concentration and metal dependent; the metal atoms distribute uniformly when their coverage ratio M : C (M = Na, K, Ca) is 1 : 6, but Na and Ca atoms self-assemble to form parallel quasi-one-dimensional chains when their coverage is reduced to 1 : 8. At the higher concentration (M : C = 1 : 6), electron-phonon coupling calculations further show that the NaC6 is a superconductor with critical temperature of 5.8 K, which is the highest value among all the stable alkali or alkaline-earth metal decorated monolayer graphene systems studied to-date. At the lower concentration (M : C = 1 : 8) and depending on metal species, well-aligned atomic metal chains interact with

  18. Atomic Force Microscope Operation

    NASA Technical Reports Server (NTRS)

    2008-01-01

    [figure removed for brevity, see original site] Click on image for animation (large file)

    This animation is a scientific illustration of the operation of NASA's Phoenix Mars Lander's Atomic Force Microscope, or AFM. The AFM is part of Phoenix's Microscopy, Electrochemistry, and Conductivity Analyzer, or MECA.

    The AFM is used to image the smallest Martian particles using a very sharp tip at the end of one of eight beams.

    The beam of the AFM is set into vibration and brought up to the surface of a micromachined silicon substrate. The substrate has etched in it a series of pits, 5 micrometers deep, designed to hold the Martian dust particles.

    The microscope then maps the shape of particles in three dimensions by scanning them with the tip.

    At the end of the animation is a 3D representation of the AFM image of a particle that was part of a sample informally called 'Sorceress.' The sample was delivered to the AFM on the 38th Martian day, or sol, of the mission (July 2, 2008).

    The image shows four round pits, only 5 microns in depth, that were micromachined into the silicon substrate.

    A Martian particle only one micrometer, or one millionth of a meter, across is held in the upper left pit.

    The rounded particle shown at the highest magnification ever seen from another world is a particle of the dust that cloaks Mars. Such dust particles color the Martian sky pink, feed storms that regularly envelop the planet and produce Mars' distinctive red soil.

    The AFM was developed by a Swiss-led consortium, with Imperial College London producing the silicon substrate that holds sampled particles.

    The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

  19. Atoms, Light, and Lasers

    NASA Astrophysics Data System (ADS)

    Bellac, Michel Le

    2014-11-01

    Up to now, the spatial properties of quantum particles played no more than a secondary role: we only needed the de Broglie relation (1.4) which gives the quantum particles wavelength, and our discussion of the quantum properties of photons was based mainly on their polarization, which is an internal degree of freedom of the photon. The probability amplitudes which we used did not involve the positions or velocities of the particles, which are spatial, or external degrees of freedom. In the present chapter, we shall introduce spatial dependence by defining probability amplitudes a(ěc r) that are functions of the position ěc r. In full generality, a(ěc r) is a complex number, but we shall avoid this complication and discuss only cases where the probability amplitudes may be taken real. For simplicity, we also limit ourselves to particles propagating along a straight line, which we take as the Ox axis: x will define the position of the particle and the corresponding probability amplitude will be a function of x, a(x). In our discussion, we shall need to introduce the so-called potential well, where a particle travels back and forth between two points on the straight line. One important particular case is the infinite well, where the particle is confined between two infinitely high walls over which it cannot pass. This example is not at all academic, and we shall meet it again in Chapter 6 when explaining the design of a laser diode! Furthermore, it will allow us to introduce the notion of energy level, to write down the Heisenberg inequalities, to understand the interaction of a light wave with an atom and finally to explain schematically the principles of the laser.

  20. BetaSCPWeb: side-chain prediction for protein structures using Voronoi diagrams and geometry prioritization

    PubMed Central

    Ryu, Joonghyun; Lee, Mokwon; Cha, Jehyun; Laskowski, Roman A.; Ryu, Seong Eon; Kim, Deok-Soo

    2016-01-01

    Many applications, such as protein design, homology modeling, flexible docking, etc. require the prediction of a protein's optimal side-chain conformations from just its amino acid sequence and backbone structure. Side-chain prediction (SCP) is an NP-hard energy minimization problem. Here, we present BetaSCPWeb which efficiently computes a conformation close to optimal using a geometry-prioritization method based on the Voronoi diagram of spherical atoms. Its outputs are visual, textual and PDB file format. The web server is free and open to all users at http://voronoi.hanyang.ac.kr/betascpweb with no login requirement. PMID:27151195