Energy Landscape and Transition State of Protein-Protein Association

NASA Astrophysics Data System (ADS)

Alsallaq, Ramzi; Zhou, Huan-Xiang

2006-11-01

Formation of a stereospecific protein complex is favored by specific interactions between two proteins but disfavored by the loss of translational and rotational freedom. Echoing the protein folding process, we have previously proposed a transition state for protein-protein association. Here we clarify the specification of the transition state by working with two toy models for protein association. The models demonstrate that a sharp transition between the bound state with numerous short-range interactions but restricted translation and rotational freedom and the unbound state with at most a small number of interactions but expanded configurational freedom. This transition sets the outer boundary of the bound state as well as the transition state for association. The energy landscape is funnel-like, with the deep well of the bound state surrounded by a broad shallow basin. This formalism of protein-protein association is applied to four protein-protein complexes, and is found to give accurate predictions for the effects of charge mutations and ionic strength on the association rates.

Positronium hydride in hydrogen-laden thermochemically reduced MgO single crystals

NASA Astrophysics Data System (ADS)

Pareja, R.; de La Cruz, R. M.; Pedrosa, M. A.; González, R.; Chen, Y.

1990-04-01

Thermochemical reduction of hydrogen-laden MgO single crystals at T~2400 K results in a large concentration of both hydride (H-) ions and anion vacancies (>1024 m-3). Positron-lifetime experiments of these crystals provide evidence for bound positronium hydride states also referred to as [e+-H-] or PsH states. The presence of the anion vacancies was found to inhibit the formation of these states. After thermally annealing out these vacancies, such that H- concentration remains intact, two long-lived components appear in the lifetime spectrum. Furthermore, these two components correlate with the presence of the H-ions. These results suggest the existence of bound [e+-H-] states when positrons are trapped by the H- ions, and the subsequent formation of positronium (Ps) states by the dissociation of the [e+-H-] states. From the values of the intermediate lifetime component, a value of (570+/-50) ps is obtained for the lifetime of the PsH state located in an anion vacancy in MgO. The longest lifetime component ~(1-3) ns is attributed to pick-off annihilation of ortho-Ps states.

Absorption enhancement in type-II coupled quantum rings due to existence of quasi-bound states

NASA Astrophysics Data System (ADS)

Hsieh, Chi-Ti; Lin, Shih-Yen; Chang, Shu-Wei

2018-02-01

The absorption of type-II nanostructures is often weaker than type-I counterpart due to spatially separated electrons and holes. We model the bound-to-continuum absorption of type-II quantum rings (QRs) using a multiband source-radiation approach using the retarded Green function in the cylindrical coordinate system. The selection rules due to the circular symmetry for allowed transitions of absorption are utilized. The bound-tocontinuum absorptions of type-II GaSb coupled and uncoupled QRs embedded in GaAs matrix are compared here. The GaSb QRs act as energy barriers for electrons but potential wells for holes. For the coupled QR structure, the region sandwiched between two QRs forms a potential reservoir of quasi-bound electrons. Electrons in these states, though look like bound ones, would ultimately tunnel out of the reservoir through barriers. Multiband perfectly-matched layers are introduced to model the tunneling of quasi-bound states into open space. Resonance peaks are observed on the absorption spectra of type-II coupled QRs due to the formation of quasi-bound states in conduction bands, but no resonance exist in the uncoupled QR. The tunneling time of these metastable states can be extracted from the resonance and is in the order of ten femtoseconds. Absorption of coupled QRs is significantly enhanced as compared to that of uncoupled ones in certain spectral windows of interest. These features may improve the performance of photon detectors and photovoltaic devices based on type-II semiconductor nanostructures.

Double-Wall Carbon Nanotube Hybrid Mode-Locker in Tm-doped Fibre Laser: A Novel Mechanism for Robust Bound-State Solitons Generation

NASA Astrophysics Data System (ADS)

Chernysheva, Maria; Bednyakova, Anastasia; Al Araimi, Mohammed; Howe, Richard C. T.; Hu, Guohua; Hasan, Tawfique; Gambetta, Alessio; Galzerano, Gianluca; Rümmeli, Mark; Rozhin, Aleksey

2017-03-01

The complex nonlinear dynamics of mode-locked fibre lasers, including a broad variety of dissipative structures and self-organization effects, have drawn significant research interest. Around the 2 μm band, conventional saturable absorbers (SAs) possess small modulation depth and slow relaxation time and, therefore, are incapable of ensuring complex inter-pulse dynamics and bound-state soliton generation. We present observation of multi-soliton complex generation in mode-locked thulium (Tm)-doped fibre laser, using double-wall carbon nanotubes (DWNT-SA) and nonlinear polarisation evolution (NPE). The rigid structure of DWNTs ensures high modulation depth (64%), fast relaxation (1.25 ps) and high thermal damage threshold. This enables formation of 560-fs soliton pulses; two-soliton bound-state with 560 fs pulse duration and 1.37 ps separation; and singlet+doublet soliton structures with 1.8 ps duration and 6 ps separation. Numerical simulations based on the vectorial nonlinear Schr¨odinger equation demonstrate a transition from single-pulse to two-soliton bound-states generation. The results imply that DWNTs are an excellent SA for the formation of steady single- and multi-soliton structures around 2 μm region, which could not be supported by single-wall carbon nanotubes (SWNTs). The combination of the potential bandwidth resource around 2 μm with the soliton molecule concept for encoding two bits of data per clock period opens exciting opportunities for data-carrying capacity enhancement.

Universality classes of order parameters composed of many-body bound states

DOE PAGES

Tsvelik, A. M.

2016-11-28

This theoretical paper discusses microscopic models giving rise to special types of order in which conduction electrons are bound together with localized spins to create composite order parameters. It is shown that composite order is related to the formation of a spin liquid with gapped excitations carrying quantum numbers which are a fraction of those of electron. These spin liquids are special in the sense that their formation necessarily involves spin degrees of freedom of both the conduction and the localized electrons and can be characterized by nonlocal order parameters. A detailed description of such spin liquid states is presentedmore » with a special care given to a demonstration of their robustness against local perturbations preserving the Lie group symmetry and the translational invariance.« less

Classical calculation of the equilibrium constants for true bound dimers using complete potential energy surface.

PubMed

Buryak, Ilya; Vigasin, Andrey A

2015-12-21

The present paper aims at deriving classical expressions which permit calculation of the equilibrium constant for weakly interacting molecular pairs using a complete multidimensional potential energy surface. The latter is often available nowadays as a result of the more and more sophisticated and accurate ab initio calculations. The water dimer formation is considered as an example. It is shown that even in case of a rather strongly bound dimer the suggested expression permits obtaining quite reliable estimate for the equilibrium constant. The reliability of our obtained water dimer equilibrium constant is briefly discussed by comparison with the available data based on experimental observations, quantum calculations, and the use of RRHO approximation, provided the latter is restricted to formation of true bound states only.

Classical calculation of the equilibrium constants for true bound dimers using complete potential energy surface

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

Buryak, Ilya; Vigasin, Andrey A., E-mail: vigasin@ifaran.ru

The present paper aims at deriving classical expressions which permit calculation of the equilibrium constant for weakly interacting molecular pairs using a complete multidimensional potential energy surface. The latter is often available nowadays as a result of the more and more sophisticated and accurate ab initio calculations. The water dimer formation is considered as an example. It is shown that even in case of a rather strongly bound dimer the suggested expression permits obtaining quite reliable estimate for the equilibrium constant. The reliability of our obtained water dimer equilibrium constant is briefly discussed by comparison with the available data basedmore » on experimental observations, quantum calculations, and the use of RRHO approximation, provided the latter is restricted to formation of true bound states only.« less

On the formation of anions: frequency-, angle-, and time-resolved photoelectron imaging of the menadione radical anion† †Electronic supplementary information (ESI) available: A summary of the ground-state geometries and molecular orbitals from the ab initio calculations; fitted residuals from the FA-PI simulation; plots of all spectra included in the frequency-resolved two-dimensional figure; and example time-resolved PE spectra from the 3.10 + 1.55 eV pump-probe experiments. See DOI: 10.1039/c4sc03491k Click here for additional data file.

PubMed Central

Bull, James N.; West, Christopher W.

2015-01-01

Frequency-, angle-, and time-resolved photoelectron imaging of gas-phase menadione (vitamin K3) radical anions was used to show that quasi-bound resonances of the anion can act as efficient doorway states to produce metastable ground electronic state anions on a sub-picosecond timescale. Several anion resonances have been experimentally observed and identified with the assistance of ab initio calculations, and ground state anion recovery was observed across the first 3 eV above threshold. Time-resolved measurements revealed the mechanism of electronic ground state anion formation, which first involves a cascade of very fast internal conversion processes to a bound electronic state that, in turn, decays by slower internal conversion to the ground state. Autodetachment processes from populated resonances are inefficient compared with electronic relaxation through internal conversion. The mechanistic understanding gained provides insight into the formation of radical anions in biological and astrochemical systems. PMID:29560245

Particle formation and ordering in strongly correlated fermionic systems: Solving a model of quantum chromodynamics

DOE PAGES

Azaria, P.; Konik, R. M.; Lecheminant, P.; ...

2016-08-03

In our paper we study a (1+1)-dimensional version of the famous Nambu–Jona-Lasinio model of quantum chromodynamics (QCD2) both at zero and at finite baryon density. We use nonperturbative techniques (non-Abelian bosonization and the truncated conformal spectrum approach). When the baryon chemical potential, μ, is zero, we describe the formation of fermion three-quark (nucleons and Δ baryons) and boson (two-quark mesons, six-quark deuterons) bound states. We also study at μ=0 the formation of a topologically nontrivial phase. When the chemical potential exceeds the critical value and a finite baryon density appears, the model has a rich phase diagram which includes phasesmore » with a density wave and superfluid quasi-long-range (QLR) order, as well as a phase of a baryon Tomonaga-Luttinger liquid (strange metal). Finally, the QLR order results in either a condensation of scalar mesons (the density wave) or six-quark bound states (deuterons).« less

Double-Wall Carbon Nanotube Hybrid Mode-Locker in Tm-doped Fibre Laser: A Novel Mechanism for Robust Bound-State Solitons Generation

PubMed Central

Chernysheva, Maria; Bednyakova, Anastasia; Al Araimi, Mohammed; Howe, Richard C. T.; Hu, Guohua; Hasan, Tawfique; Gambetta, Alessio; Galzerano, Gianluca; Rümmeli, Mark; Rozhin, Aleksey

2017-01-01

The complex nonlinear dynamics of mode-locked fibre lasers, including a broad variety of dissipative structures and self-organization effects, have drawn significant research interest. Around the 2 μm band, conventional saturable absorbers (SAs) possess small modulation depth and slow relaxation time and, therefore, are incapable of ensuring complex inter-pulse dynamics and bound-state soliton generation. We present observation of multi-soliton complex generation in mode-locked thulium (Tm)-doped fibre laser, using double-wall carbon nanotubes (DWNT-SA) and nonlinear polarisation evolution (NPE). The rigid structure of DWNTs ensures high modulation depth (64%), fast relaxation (1.25 ps) and high thermal damage threshold. This enables formation of 560-fs soliton pulses; two-soliton bound-state with 560 fs pulse duration and 1.37 ps separation; and singlet+doublet soliton structures with 1.8 ps duration and 6 ps separation. Numerical simulations based on the vectorial nonlinear Schr¨odinger equation demonstrate a transition from single-pulse to two-soliton bound-states generation. The results imply that DWNTs are an excellent SA for the formation of steady single- and multi-soliton structures around 2 μm region, which could not be supported by single-wall carbon nanotubes (SWNTs). The combination of the potential bandwidth resource around 2 μm with the soliton molecule concept for encoding two bits of data per clock period opens exciting opportunities for data-carrying capacity enhancement. PMID:28287159

Structure of photosystem II and substrate binding at room temperature.

PubMed

Young, Iris D; Ibrahim, Mohamed; Chatterjee, Ruchira; Gul, Sheraz; Fuller, Franklin; Koroidov, Sergey; Brewster, Aaron S; Tran, Rosalie; Alonso-Mori, Roberto; Kroll, Thomas; Michels-Clark, Tara; Laksmono, Hartawan; Sierra, Raymond G; Stan, Claudiu A; Hussein, Rana; Zhang, Miao; Douthit, Lacey; Kubin, Markus; de Lichtenberg, Casper; Long Vo, Pham; Nilsson, Håkan; Cheah, Mun Hon; Shevela, Dmitriy; Saracini, Claudio; Bean, Mackenzie A; Seuffert, Ina; Sokaras, Dimosthenis; Weng, Tsu-Chien; Pastor, Ernest; Weninger, Clemens; Fransson, Thomas; Lassalle, Louise; Bräuer, Philipp; Aller, Pierre; Docker, Peter T; Andi, Babak; Orville, Allen M; Glownia, James M; Nelson, Silke; Sikorski, Marcin; Zhu, Diling; Hunter, Mark S; Lane, Thomas J; Aquila, Andy; Koglin, Jason E; Robinson, Joseph; Liang, Mengning; Boutet, Sébastien; Lyubimov, Artem Y; Uervirojnangkoorn, Monarin; Moriarty, Nigel W; Liebschner, Dorothee; Afonine, Pavel V; Waterman, David G; Evans, Gwyndaf; Wernet, Philippe; Dobbek, Holger; Weis, William I; Brunger, Axel T; Zwart, Petrus H; Adams, Paul D; Zouni, Athina; Messinger, Johannes; Bergmann, Uwe; Sauter, Nicholas K; Kern, Jan; Yachandra, Vittal K; Yano, Junko

2016-12-15

Light-induced oxidation of water by photosystem II (PS II) in plants, algae and cyanobacteria has generated most of the dioxygen in the atmosphere. PS II, a membrane-bound multi-subunit pigment protein complex, couples the one-electron photochemistry at the reaction centre with the four-electron redox chemistry of water oxidation at the Mn 4 CaO 5 cluster in the oxygen-evolving complex (OEC). Under illumination, the OEC cycles through five intermediate S-states (S 0 to S 4 ), in which S 1 is the dark-stable state and S 3 is the last semi-stable state before O-O bond formation and O 2 evolution. A detailed understanding of the O-O bond formation mechanism remains a challenge, and will require elucidation of both the structures of the OEC in the different S-states and the binding of the two substrate waters to the catalytic site. Here we report the use of femtosecond pulses from an X-ray free electron laser (XFEL) to obtain damage-free, room temperature structures of dark-adapted (S 1 ), two-flash illuminated (2F; S 3 -enriched), and ammonia-bound two-flash illuminated (2F-NH 3 ; S 3 -enriched) PS II. Although the recent 1.95 Å resolution structure of PS II at cryogenic temperature using an XFEL provided a damage-free view of the S 1 state, measurements at room temperature are required to study the structural landscape of proteins under functional conditions, and also for in situ advancement of the S-states. To investigate the water-binding site(s), ammonia, a water analogue, has been used as a marker, as it binds to the Mn 4 CaO 5 cluster in the S 2 and S 3 states. Since the ammonia-bound OEC is active, the ammonia-binding Mn site is not a substrate water site. This approach, together with a comparison of the native dark and 2F states, is used to discriminate between proposed O-O bond formation mechanisms.

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

Zabawa, P.; Wakim, A.; Haruza, M.

We report production of ultracold X {sup 1}{Sigma}{sup +}(v{sup ''}=0) NaCs molecules via photoassociation. We utilize a combination of spectroscopic techniques to determine formation pathways and label ground-state samples. Efficient free-bound excitation occurs due to coupling between B {sup 1}{Pi} and neighboring electronic states in the Na 3S+Cs 6P complex. An f-wave shape resonance contributes to formation of a rotationally pure sample of X {sup 1}{Sigma}{sup +}(v{sup ''}=0,J{sup ''}=1) molecules.

General monogamy relation for the entanglement of formation in multiqubit systems.

PubMed

Bai, Yan-Kui; Xu, Yuan-Fei; Wang, Z D

2014-09-05

We prove exactly that the squared entanglement of formation, which quantifies the bipartite entanglement, obeys a general monogamy inequality in an arbitrary multiqubit mixed state. Based on this kind of exotic monogamy relation, we are able to construct two sets of useful entanglement indicators: the first one can detect all genuine multiqubit entangled states even in the case of the two-qubit concurrence and n-tangles being zero, while the second one can be calculated via quantum discord and applied to multipartite entanglement dynamics. Moreover, we give a computable and nontrivial lower bound for multiqubit entanglement of formation.

Pump-probe study of the formation of rubidium molecules by ultrafast photoassociation of ultracold atoms

NASA Astrophysics Data System (ADS)

McCabe, David J.; England, Duncan G.; Martay, Hugo E. L.; Friedman, Melissa E.; Petrovic, Jovana; Dimova, Emiliya; Chatel, Béatrice; Walmsley, Ian A.

2009-09-01

An experimental pump-probe study of the photoassociative creation of translationally ultracold rubidium molecules is presented together with numerical simulations of the process. The formation of loosely bound excited-state dimers is observed as a first step toward a fully coherent pump-dump approach to the stabilization of Rb2 into its lowest ground vibrational states. The population that contributes to the pump-probe process is characterized and found to be distinct from a background population of preassociated molecules.

Fluoride-Mediated Capture of a Noncovalent Bound State of a Reversible Covalent Enzyme Inhibitor: X-ray Crystallographic Analysis of an Exceptionally Potent [alpha]-Ketoheterocycle Inhibitor of Fatty Acid Amide Hydrolase

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

Mileni, Mauro; Garfunkle, Joie; Ezzili, Cyrine

2011-11-02

Two cocrystal X-ray structures of the exceptionally potent {alpha}-ketoheterocycle inhibitor 1 (K{sub i} = 290 pM) bound to a humanized variant of rat fatty acid amide hydrolase (FAAH) are disclosed, representing noncovalently and covalently bound states of the same inhibitor with the enzyme. Key to securing the structure of the noncovalently bound state of the inhibitor was the inclusion of fluoride ion in the crystallization conditions that is proposed to bind the oxyanion hole precluding inhibitor covalent adduct formation with stabilization of the tetrahedral hemiketal. This permitted the opportunity to detect important noncovalent interactions stabilizing the binding of the inhibitormore » within the FAAH active site independent of the covalent reaction. Remarkably, noncovalently bound 1 in the presence of fluoride appears to capture the active site in the same 'in action' state with the three catalytic residues Ser241-Ser217-Lys142 occupying essentially identical positions observed in the covalently bound structure of 1, suggesting that this technique of introducing fluoride may have important applications in structural studies beyond inhibiting substrate or inhibitor oxyanion hole binding. Key insights to emerge from the studies include the observations that noncovalently bound 1 binds in its ketone (not gem diol) form, that the terminal phenyl group in the acyl side chain of the inhibitor serves as the key anchoring interaction overriding the intricate polar interactions in the cytosolic port, and that the role of the central activating heterocycle is dominated by its intrinsic electron-withdrawing properties. These two structures are also briefly compared with five X-ray structures of {alpha}-ketoheterocycle-based inhibitors bound to FAAH recently disclosed.« less

Quantifying entanglement in two-mode Gaussian states

NASA Astrophysics Data System (ADS)

Tserkis, Spyros; Ralph, Timothy C.

2017-12-01

Entangled two-mode Gaussian states are a key resource for quantum information technologies such as teleportation, quantum cryptography, and quantum computation, so quantification of Gaussian entanglement is an important problem. Entanglement of formation is unanimously considered a proper measure of quantum correlations, but for arbitrary two-mode Gaussian states no analytical form is currently known. In contrast, logarithmic negativity is a measure that is straightforward to calculate and so has been adopted by most researchers, even though it is a less faithful quantifier. In this work, we derive an analytical lower bound for entanglement of formation of generic two-mode Gaussian states, which becomes tight for symmetric states and for states with balanced correlations. We define simple expressions for entanglement of formation in physically relevant situations and use these to illustrate the problematic behavior of logarithmic negativity, which can lead to spurious conclusions.

Ground-State Structure of the Proton-Bound Formate Dimer by Cold-Ion Infrared Action Spectroscopy.

PubMed

Thomas, Daniel; Marianski, Mateusz; Mucha, Eike; Meijer, Gerard; Johnson, Mark A; von Helden, Gert

2018-06-19

The proton-bound dicarboxylate motif, RCOO-·H+·-OOCR, is a prevalent chemical configuration found in many condensed phase systems. We study the archetypal proton-bound formate dimer, HCOO-·H+·-OOCH, utilizing cold-ion infrared action spectroscopy in the photon energy range of 400-1800 cm-1. The spectrum obtained at ~0.4 K utilizing action spectroscopy of ions captured in helium nanodroplets is compared to that measured at ~10 K by photodissociation of Ar-ion complexes. Similar band patterns are obtained by the two techniques that are consistent with calculations for a C2 symmetry structure with a proton shared equally between the two formate moieties. Isotopic substitution experiments point to the nominal parallel stretch of the bridging proton appearing as a sharp, dominant feature near 600 cm-1. Multidimensional anharmonic calculations, however, reveal that the bridging proton motion is strongly coupled to the flanking -COO- framework, an effect that is qualitatively in line with the expected change in -C=O bond rehybridization upon protonation. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transfer of a weakly bound electron in collisions of Rydberg atoms with neutral particles. II. Ion-pair formation and resonant quenching of the Rb(nl) and Ne(nl) States by Ca, Sr, and Ba atoms

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

Narits, A. A.; Mironchuk, E. S.; Lebedev, V. S., E-mail: vlebedev@sci.lebedev.ru

2013-10-15

Electron-transfer processes are studied in thermal collisions of Rydberg atoms with alkaline-earth Ca(4s{sup 2}), Sr(5s{sup 2}), and Ba(6s{sup 2}) atoms capable of forming negative ions with a weakly bound outermost p-electron. We consider the ion-pair formation and resonant quenching of highly excited atomic states caused by transitions between Rydberg covalent and ionic terms of a quasi-molecule produced in collisions of particles. The contributions of these reaction channels to the total depopulation cross section of Rydberg states of Rb(nl) and Ne(nl) atoms as functions of the principal quantum number n are compared for selectively excited nl-levels with l Much-Less-Than n andmore » for states with large orbital quantum numbers l = n - 1, n - 2. It is shown that the contribution from resonant quenching dominates at small values of n, and the ion-pair formation process begins to dominate with increasing n. The values and positions of the maxima of cross sections for both processes strongly depend on the electron affinity of an alkaline-earth atom and on the orbital angular momentum l of a highly excited atom. It is shown that in the case of Rydberg atoms in states with large l {approx} n - 1, the rate constants of ion-pair formation and collisional quenching are considerably lower than those for nl-levels with l Much-Less-Than n.« less

Quasiparticle Scattering off Defects and Possible Bound States in Charge-Ordered YBa_{2}Cu_{3}O_{y}.

PubMed

Zhou, R; Hirata, M; Wu, T; Vinograd, I; Mayaffre, H; Krämer, S; Horvatić, M; Berthier, C; Reyes, A P; Kuhns, P L; Liang, R; Hardy, W N; Bonn, D A; Julien, M-H

2017-01-06

We report the NMR observation of a skewed distribution of ^{17}O Knight shifts when a magnetic field quenches superconductivity and induces long-range charge-density-wave (CDW) order in YBa_{2}Cu_{3}O_{y}. This distribution is explained by an inhomogeneous pattern of the local density of states N(E_{F}) arising from quasiparticle scattering off, yet unidentified, defects in the CDW state. We argue that the effect is most likely related to the formation of quasiparticle bound states, as is known to occur, under specific circumstances, in some metals and superconductors (but not in the CDW state, in general, except for very few cases in 1D materials). These observations should provide insight into the microscopic nature of the CDW, especially regarding the reconstructed band structure and the sensitivity to disorder.

Quantum localization and bound-state formation in Bose-Einstein condensates

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

Franzosi, Roberto; Giampaolo, Salvatore M.; Illuminati, Fabrizio

2010-12-15

We discuss the possibility of exponential quantum localization in systems of ultracold bosonic atoms with repulsive interactions in open optical lattices without disorder. We show that exponential localization occurs in the maximally excited state of the lowest energy band. We establish the conditions under which the presence of the upper energy bands can be neglected, determine the successive stages and the quantum phase boundaries at which localization occurs, and discuss schemes to detect it experimentally by visibility measurements. The discussed mechanism is a particular type of quantum localization that is intuitively understood in terms of the interplay between nonlinearity andmore » a bounded energy spectrum.« less

Enhanced zero-bias Majorana peak in the differential tunneling conductance of disordered multisubband quantum-wire/superconductor junctions.

PubMed

Pientka, Falko; Kells, Graham; Romito, Alessandro; Brouwer, Piet W; von Oppen, Felix

2012-11-30

A recent experiment Mourik et al. [Science 336, 1003 (2012)] on InSb quantum wires provides possible evidence for the realization of a topological superconducting phase and the formation of Majorana bound states. Motivated by this experiment, we consider the signature of Majorana bound states in the differential tunneling conductance of multisubband wires. We show that the weight of the Majorana-induced zero-bias peak is strongly enhanced by mixing of subbands, when disorder is added to the end of the quantum wire. We also consider how the topological phase transition is reflected in the gap structure of the current-voltage characteristic.

Gaussian measures of entanglement versus negativities: Ordering of two-mode Gaussian states

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

Adesso, Gerardo; Illuminati, Fabrizio; INFN Sezione di Napoli-Gruppo Collegato di Salerno, Via S. Allende, 84081 Baronissi, SA

2005-09-15

We study the entanglement of general (pure or mixed) two-mode Gaussian states of continuous-variable systems by comparing the two available classes of computable measures of entanglement: entropy-inspired Gaussian convex-roof measures and positive partial transposition-inspired measures (negativity and logarithmic negativity). We first review the formalism of Gaussian measures of entanglement, adopting the framework introduced in M. M. Wolf et al., Phys. Rev. A 69, 052320 (2004), where the Gaussian entanglement of formation was defined. We compute explicitly Gaussian measures of entanglement for two important families of nonsymmetric two-mode Gaussian state: namely, the states of extremal (maximal and minimal) negativities at fixedmore » global and local purities, introduced in G. Adesso et al., Phys. Rev. Lett. 92, 087901 (2004). This analysis allows us to compare the different orderings induced on the set of entangled two-mode Gaussian states by the negativities and by the Gaussian measures of entanglement. We find that in a certain range of values of the global and local purities (characterizing the covariance matrix of the corresponding extremal states), states of minimum negativity can have more Gaussian entanglement of formation than states of maximum negativity. Consequently, Gaussian measures and negativities are definitely inequivalent measures of entanglement on nonsymmetric two-mode Gaussian states, even when restricted to a class of extremal states. On the other hand, the two families of entanglement measures are completely equivalent on symmetric states, for which the Gaussian entanglement of formation coincides with the true entanglement of formation. Finally, we show that the inequivalence between the two families of continuous-variable entanglement measures is somehow limited. Namely, we rigorously prove that, at fixed negativities, the Gaussian measures of entanglement are bounded from below. Moreover, we provide some strong evidence suggesting that they are as well bounded from above.« less

The shock formation distance in a bounded sound beam of finite amplitude.

PubMed

Tao, Chao; Ma, Jian; Zhu, Zhemin; Du, Gonghuan; Ping, Zihong

2003-07-01

This paper investigates the shock formation distance in a bounded sound beam of finite amplitude by solving the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation using frequency-domain numerical method. Simulation results reveal that, besides the nonlinearity and absorption, the diffraction is another important factor that affects the shock formation of a bounded sound beam. More detailed discussions of the shock formation in a bounded sound beam, such as the waveform of sound pressure and the spatial distribution of shock formation, are also presented and compared for different parameters.

Very strong Rydberg atom scattering in K(12p)-CH3NO2 collisions: Role of transient ion pair formation

NASA Astrophysics Data System (ADS)

Kelley, M.; Buathong, S.; Dunning, F. B.

2017-05-01

Collisions between K(12p) Rydberg atoms and CH3NO2 target molecules are studied. Whereas CH3NO2 can form long-lived valence-bound CH3NO2-ions, the data provide no evidence for production of long-lived K+⋯ CH3NO2 - ion pair states. Rather, the data show that collisions result in unusually strong Rydberg atom scattering. This behavior is attributed to ion-ion scattering resulting from formation of transient ion pair states through transitions between the covalent K(12p) + CH3NO2 and ionic K+ + (dipole bound) CH3NO2-terms in the quasimolecule formed during collisions. The ion-pair states are destroyed through rapid dissociation of the CH3NO2 - ions induced by the field of the K+ core ion, the detached electron remaining bound to the K+ ion in a Rydberg state. Analysis of the experimental data shows that ion pair lifetimes ≳10 ps are sufficient to account for the present observations. The present results are consistent with recent theoretical predictions that Rydberg collisions with CH3NO2 will result in strong collisional quenching. The work highlights a new mechanism for Rydberg atom scattering that could be important for collisions with other polar targets. For purposes of comparison, results obtained following K(12p)-SF6 collisions are also included.

Structure of photosystem II and substrate binding at room temperature

PubMed Central

Gul, Sheraz; Fuller, Franklin; Koroidov, Sergey; Brewster, Aaron S.; Tran, Rosalie; Alonso-Mori, Roberto; Kroll, Thomas; Michels-Clark, Tara; Laksmono, Hartawan; Sierra, Raymond G.; Stan, Claudiu A.; Hussein, Rana; Zhang, Miao; Douthit, Lacey; Kubin, Markus; de Lichtenberg, Casper; Long Vo, Pham; Nilsson, Håkan; Cheah, Mun Hon; Shevela, Dmitriy; Saracini, Claudio; Bean, Mackenzie A.; Seuffert, Ina; Sokaras, Dimosthenis; Weng, Tsu-Chien; Pastor, Ernest; Weninger, Clemens; Fransson, Thomas; Lassalle, Louise; Bräuer, Philipp; Aller, Pierre; Docker, Peter T.; Andi, Babak; Orville, Allen M.; Glownia, James M.; Nelson, Silke; Sikorski, Marcin; Zhu, Diling; Hunter, Mark S.; Lane, Thomas J.; Aquila, Andy; Koglin, Jason E.; Robinson, Joseph; Liang, Mengning; Boutet, Sébastien; Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Moriarty, Nigel W.; Liebschner, Dorothee; Afonine, Pavel V.; Waterman, David G.; Evans, Gwyndaf; Wernet, Philippe; Dobbek, Holger; Weis, William I.; Brunger, Axel T.; Zwart, Petrus H.; Adams, Paul D.; Zouni, Athina; Messinger, Johannes; Bergmann, Uwe; Sauter, Nicholas K.; Kern, Jan; Yachandra, Vittal K.; Yano, Junko

2016-01-01

Light-induced oxidation of water by photosystem II (PS II) in plants, algae and cyanobacteria has generated most of the dioxygen in the atmosphere. PS II, a membrane-bound multi-subunit pigment-protein complex, couples the one-electron photochemistry at the reaction center with the four-electron redox chemistry of water oxidation at the Mn4CaO5 cluster in the oxygen-evolving complex (OEC) (Fig. 1a, Extended Data Fig. 1). Under illumination, the OEC cycles through five intermediate S-states (S0 to S4)1, where S1 is the dark stable state and S3 is the last semi-stable state before O-O bond formation and O2 evolution2,3. A detailed understanding of the O-O bond formation mechanism remains a challenge, and elucidating the structures of the OEC in the different S-states, as well as the binding of the two substrate waters to the catalytic site4-6, is a prerequisite for this purpose. Here we report the use of femtosecond pulses from an X-ray free electron laser (XFEL) to obtain damage free, room temperature (RT) structures of dark-adapted (S1), two-flash illuminated (2F; S3-enriched), and ammonia-bound two-flash illuminated (2F-NH3; S3-enriched) PS II. Although the recent 1.95 Å structure of PS II7 at cryogenic temperature using an XFEL provided a damage-free view of the S1 state, RT measurements are required to study the structural landscape of proteins under functional conditions8,9, and also for in situ advancement of the S-states. To investigate the water-binding site(s), ammonia, a water analog, has been used as a marker, as it binds to the Mn4CaO5 cluster in the S2 and S3 states10. Since the ammonia-bound OEC is active, the ammonia-binding Mn site is not a substrate water site10-13. Thus, this approach, together with a comparison of the native dark and 2F states, is used to discriminate between proposed O-O bond formation mechanisms. PMID:27871088

Lattice QCD evidence that the Λ(1405) resonance is an antikaon-nucleon molecule.

PubMed

Hall, Jonathan M M; Kamleh, Waseem; Leinweber, Derek B; Menadue, Benjamin J; Owen, Benjamin J; Thomas, Anthony W; Young, Ross D

2015-04-03

For almost 50 years the structure of the Λ(1405) resonance has been a mystery. Even though it contains a heavy strange quark and has odd parity, its mass is lower than any other excited spin-1/2 baryon. Dalitz and co-workers speculated that it might be a molecular state of an antikaon bound to a nucleon. However, a standard quark-model structure is also admissible. Although the intervening years have seen considerable effort, there has been no convincing resolution. Here we present a new lattice QCD simulation showing that the strange magnetic form factor of the Λ(1405) vanishes, signaling the formation of an antikaon-nucleon molecule. Together with a Hamiltonian effective-field-theory model analysis of the lattice QCD energy levels, this strongly suggests that the structure is dominated by a bound antikaon-nucleon component. This result clarifies that not all states occurring in nature can be described within a simple quark model framework and points to the existence of exotic molecular meson-nucleon bound states.

Formation of globular cluster candidates in merging proto-galaxies at high redshift: a view from the FIRE cosmological simulations

DOE PAGES

Kim, Ji-hoon; Ma, Xiangcheng; Grudić, Michael Y.; ...

2017-11-23

Using a state-of-the-art cosmological simulation of merging proto-galaxies at high redshift from the FIRE project, with explicit treatments of star formation and stellar feedback in the interstellar medium, we investigate the formation of star clusters and examine one of the formation hypotheses of present-day metal-poor globular clusters. Here, we find that frequent mergers in high-redshift proto-galaxies could provide a fertile environment to produce long-lasting bound star clusters. The violent merger event disturbs the gravitational potential and pushes a large gas mass of ≳ 10 5–6 M ⊙ collectively to high density, at which point it rapidly turns into stars beforemore » stellar feedback can stop star formation. The high dynamic range of the reported simulation is critical in realizing such dense star-forming clouds with a small dynamical time-scale, tff ≲ 3 Myr, shorter than most stellar feedback time-scales. Our simulation then allows us to trace how clusters could become virialized and tightly bound to survive for up to ~420 Myr till the end of the simulation. Finally, because the cluster's tightly bound core was formed in one short burst, and the nearby older stars originally grouped with the cluster tend to be preferentially removed, at the end of the simulation the cluster has a small age spread.« less

Formation of globular cluster candidates in merging proto-galaxies at high redshift: a view from the FIRE cosmological simulations

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

Kim, Ji-hoon; Ma, Xiangcheng; Grudić, Michael Y.

Using a state-of-the-art cosmological simulation of merging proto-galaxies at high redshift from the FIRE project, with explicit treatments of star formation and stellar feedback in the interstellar medium, we investigate the formation of star clusters and examine one of the formation hypotheses of present-day metal-poor globular clusters. Here, we find that frequent mergers in high-redshift proto-galaxies could provide a fertile environment to produce long-lasting bound star clusters. The violent merger event disturbs the gravitational potential and pushes a large gas mass of ≳ 10 5–6 M ⊙ collectively to high density, at which point it rapidly turns into stars beforemore » stellar feedback can stop star formation. The high dynamic range of the reported simulation is critical in realizing such dense star-forming clouds with a small dynamical time-scale, tff ≲ 3 Myr, shorter than most stellar feedback time-scales. Our simulation then allows us to trace how clusters could become virialized and tightly bound to survive for up to ~420 Myr till the end of the simulation. Finally, because the cluster's tightly bound core was formed in one short burst, and the nearby older stars originally grouped with the cluster tend to be preferentially removed, at the end of the simulation the cluster has a small age spread.« less

Formation of globular cluster candidates in merging proto-galaxies at high redshift: a view from the FIRE cosmological simulations

NASA Astrophysics Data System (ADS)

Kim, Ji-hoon; Ma, Xiangcheng; Grudić, Michael Y.; Hopkins, Philip F.; Hayward, Christopher C.; Wetzel, Andrew; Faucher-Giguère, Claude-André; Kereš, Dušan; Garrison-Kimmel, Shea; Murray, Norman

2018-03-01

Using a state-of-the-art cosmological simulation of merging proto-galaxies at high redshift from the FIRE project, with explicit treatments of star formation and stellar feedback in the interstellar medium, we investigate the formation of star clusters and examine one of the formation hypotheses of present-day metal-poor globular clusters. We find that frequent mergers in high-redshift proto-galaxies could provide a fertile environment to produce long-lasting bound star clusters. The violent merger event disturbs the gravitational potential and pushes a large gas mass of ≳ 105-6 M⊙ collectively to high density, at which point it rapidly turns into stars before stellar feedback can stop star formation. The high dynamic range of the reported simulation is critical in realizing such dense star-forming clouds with a small dynamical time-scale, tff ≲ 3 Myr, shorter than most stellar feedback time-scales. Our simulation then allows us to trace how clusters could become virialized and tightly bound to survive for up to ˜420 Myr till the end of the simulation. Because the cluster's tightly bound core was formed in one short burst, and the nearby older stars originally grouped with the cluster tend to be preferentially removed, at the end of the simulation the cluster has a small age spread.

Monogamy of αth power entanglement measurement in qubit systems

NASA Astrophysics Data System (ADS)

Luo, Yu; Li, Yongming

2015-11-01

In this paper, we study the αth power monogamy properties related to the entanglement measure in bipartite states. The monogamy relations related to the αth power of negativity and the Convex-Roof Extended Negativity are obtained for N-qubit states. We also give a tighter bound of hierarchical monogamy inequality for the entanglement of formation. We find that the GHZ state and W state can be used to distinguish both the αth power of the concurrence for 0 < α < 2 and the αth power of the entanglement of formation for 0 < α ≤ 1/2. Furthermore, we compare concurrence with negativity in terms of monogamy property and investigate the difference between them.

Pattern Formation in Keller-Segel Chemotaxis Models with Logistic Growth

NASA Astrophysics Data System (ADS)

Jin, Ling; Wang, Qi; Zhang, Zengyan

In this paper, we investigate pattern formation in Keller-Segel chemotaxis models over a multidimensional bounded domain subject to homogeneous Neumann boundary conditions. It is shown that the positive homogeneous steady state loses its stability as chemoattraction rate χ increases. Then using Crandall-Rabinowitz local theory with χ being the bifurcation parameter, we obtain the existence of nonhomogeneous steady states of the system which bifurcate from this homogeneous steady state. Stability of the bifurcating solutions is also established through rigorous and detailed calculations. Our results provide a selection mechanism of stable wavemode which states that the only stable bifurcation branch must have a wavemode number that minimizes the bifurcation value. Finally, we perform extensive numerical simulations on the formation of stable steady states with striking structures such as boundary spikes, interior spikes, stripes, etc. These nontrivial patterns can model cellular aggregation that develop through chemotactic movements in biological systems.

Work extraction from quantum systems with bounded fluctuations in work.

PubMed

Richens, Jonathan G; Masanes, Lluis

2016-11-25

In the standard framework of thermodynamics, work is a random variable whose average is bounded by the change in free energy of the system. This average work is calculated without regard for the size of its fluctuations. Here we show that for some processes, such as reversible cooling, the fluctuations in work diverge. Realistic thermal machines may be unable to cope with arbitrarily large fluctuations. Hence, it is important to understand how thermodynamic efficiency rates are modified by bounding fluctuations. We quantify the work content and work of formation of arbitrary finite dimensional quantum states when the fluctuations in work are bounded by a given amount c. By varying c we interpolate between the standard and minimum free energies. We derive fundamental trade-offs between the magnitude of work and its fluctuations. As one application of these results, we derive the corrected Carnot efficiency of a qubit heat engine with bounded fluctuations.

Work extraction from quantum systems with bounded fluctuations in work

PubMed Central

Richens, Jonathan G.; Masanes, Lluis

2016-01-01

In the standard framework of thermodynamics, work is a random variable whose average is bounded by the change in free energy of the system. This average work is calculated without regard for the size of its fluctuations. Here we show that for some processes, such as reversible cooling, the fluctuations in work diverge. Realistic thermal machines may be unable to cope with arbitrarily large fluctuations. Hence, it is important to understand how thermodynamic efficiency rates are modified by bounding fluctuations. We quantify the work content and work of formation of arbitrary finite dimensional quantum states when the fluctuations in work are bounded by a given amount c. By varying c we interpolate between the standard and minimum free energies. We derive fundamental trade-offs between the magnitude of work and its fluctuations. As one application of these results, we derive the corrected Carnot efficiency of a qubit heat engine with bounded fluctuations. PMID:27886177

Work extraction from quantum systems with bounded fluctuations in work

NASA Astrophysics Data System (ADS)

Richens, Jonathan G.; Masanes, Lluis

2016-11-01

In the standard framework of thermodynamics, work is a random variable whose average is bounded by the change in free energy of the system. This average work is calculated without regard for the size of its fluctuations. Here we show that for some processes, such as reversible cooling, the fluctuations in work diverge. Realistic thermal machines may be unable to cope with arbitrarily large fluctuations. Hence, it is important to understand how thermodynamic efficiency rates are modified by bounding fluctuations. We quantify the work content and work of formation of arbitrary finite dimensional quantum states when the fluctuations in work are bounded by a given amount c. By varying c we interpolate between the standard and minimum free energies. We derive fundamental trade-offs between the magnitude of work and its fluctuations. As one application of these results, we derive the corrected Carnot efficiency of a qubit heat engine with bounded fluctuations.

Quantifying entanglement with witness operators

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

Brandao, Fernando G.S.L.

2005-08-15

We present a unifying approach to the quantification of entanglement based on entanglement witnesses, which includes several already established entanglement measures such as the negativity, the concurrence, and the robustness of entanglement. We then introduce an infinite family of new entanglement quantifiers, having as its limits the best separable approximation measure and the generalized robustness. Gaussian states, states with symmetry, states constrained to super-selection rules, and states composed of indistinguishable particles are studied under the view of the witnessed entanglement. We derive new bounds to the fidelity of teleportation d{sub min}, for the distillable entanglement E{sub D} and for themore » entanglement of formation. A particular measure, the PPT-generalized robustness, stands out due to its easy calculability and provides sharper bounds to d{sub min} and E{sub D} than the negativity in most of the states. We illustrate our approach studying thermodynamical properties of entanglement in the Heisenberg XXX and dimerized models.« less

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

DOE PAGES

Isaacs, Eric B.; Wolverton, Chris

2018-06-22

Constructed to satisfy 17 known exact constraints for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient-approximation functional has shown early promise for accurately describing the electronic structure of molecules and solids. One open question is how well SCAN predicts the formation energy, a key quantity for describing the thermodynamic stability of solid-state compounds. To answer this question, we perform an extensive benchmark of SCAN by computing the formation energies for a diverse group of nearly 1000 crystalline compounds for which experimental values are known. Due to an enhanced exchange interaction in the covalent bonding regime, SCANmore » substantially decreases the formation energy errors for strongly bound compounds, by approximately 50% to 110 meV/atom, as compared to the generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE). However, for intermetallic compounds, SCAN performs moderately worse than PBE with an increase in formation energy error of approximately 20%, stemming from SCAN's distinct behavior in the weak bonding regime. The formation energy errors can be further reduced via elemental chemical potential fitting. We find that SCAN leads to significantly more accurate predicted crystal volumes, moderately enhanced magnetism, and mildly improved band gaps as compared to PBE. Altogether, SCAN represents a significant improvement in accurately describing the thermodynamics of strongly bound compounds.« less

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

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

Isaacs, Eric B.; Wolverton, Chris

Constructed to satisfy 17 known exact constraints for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient-approximation functional has shown early promise for accurately describing the electronic structure of molecules and solids. One open question is how well SCAN predicts the formation energy, a key quantity for describing the thermodynamic stability of solid-state compounds. To answer this question, we perform an extensive benchmark of SCAN by computing the formation energies for a diverse group of nearly 1000 crystalline compounds for which experimental values are known. Due to an enhanced exchange interaction in the covalent bonding regime, SCANmore » substantially decreases the formation energy errors for strongly bound compounds, by approximately 50% to 110 meV/atom, as compared to the generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE). However, for intermetallic compounds, SCAN performs moderately worse than PBE with an increase in formation energy error of approximately 20%, stemming from SCAN's distinct behavior in the weak bonding regime. The formation energy errors can be further reduced via elemental chemical potential fitting. We find that SCAN leads to significantly more accurate predicted crystal volumes, moderately enhanced magnetism, and mildly improved band gaps as compared to PBE. Altogether, SCAN represents a significant improvement in accurately describing the thermodynamics of strongly bound compounds.« less

Solitons shedding from Airy beams and bound states of breathing Airy solitons in nonlocal nonlinear media

PubMed Central

Shen, Ming; Gao, Jinsong; Ge, Lijuan

2015-01-01

We investigate the spatially optical solitons shedding from Airy beams and anomalous interactions of Airy beams in nonlocal nonlinear media by means of direct numerical simulations. Numerical results show that nonlocality has profound effects on the propagation dynamics of the solitons shedding from the Airy beam. It is also shown that the strong nonlocality can support periodic intensity distribution of Airy beams with opposite bending directions. Nonlocality also provides a long-range attractive force between Airy beams, leading to the formation of stable bound states of both in-phase and out-of-phase breathing Airy solitons which always repel in local media. PMID:25900878

Hybridized tetraquarks

DOE PAGES

Esposito, Angelo; Pilloni, Alessadro; Polosa, A. D.

2016-05-12

In this study, we propose a new interpretation of the neutral and charged X,Z exotic hadron resonances. Hybridized-tetraquarks are neither purely compact tetraquark states nor bound or loosely bound molecules. The latter would require a negative or zero binding energy whose counterpart in h-tetraquarks is a positive quantity. The formation mechanism of this new class of hadrons is inspired by that of Feshbach metastable states in atomic physics. The recent claim of an exotic resonance in the B 0 s π ± channel by the D0 collaboration and the negative result presented subsequently by the LHCb collaboration are understood inmore » this scheme, together with a considerable portion of available data on X, Z particles. Considerations on a state with the same quantum numbers as the X(5568) are also made.« less

Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation.

PubMed

Cox, Nicholas; Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A; Boussac, Alain; Lubitz, Wolfgang

2014-08-15

The photosynthetic protein complex photosystem II oxidizes water to molecular oxygen at an embedded tetramanganese-calcium cluster. Resolving the geometric and electronic structure of this cluster in its highest metastable catalytic state (designated S3) is a prerequisite for understanding the mechanism of O-O bond formation. Here, multifrequency, multidimensional magnetic resonance spectroscopy reveals that all four manganese ions of the catalyst are structurally and electronically similar immediately before the final oxygen evolution step; they all exhibit a 4+ formal oxidation state and octahedral local geometry. Only one structural model derived from quantum chemical modeling is consistent with all magnetic resonance data; its formation requires the binding of an additional water molecule. O-O bond formation would then proceed by the coupling of two proximal manganese-bound oxygens in the transition state of the cofactor. Copyright © 2014, American Association for the Advancement of Science.

CO2 Reduction Catalyzed by Nitrogenase: Pathways to Formate, Carbon Monoxide, and Methane.

PubMed

Khadka, Nimesh; Dean, Dennis R; Smith, Dayle; Hoffman, Brian M; Raugei, Simone; Seefeldt, Lance C

2016-09-06

The reduction of N2 to NH3 by Mo-dependent nitrogenase at its active-site metal cluster FeMo-cofactor utilizes reductive elimination of Fe-bound hydrides with obligatory loss of H2 to activate the enzyme for binding/reduction of N2. Earlier work showed that wild-type nitrogenase and a nitrogenase with amino acid substitutions in the MoFe protein near FeMo-cofactor can catalytically reduce CO2 by two or eight electrons/protons to carbon monoxide (CO) and methane (CH4) at low rates. Here, it is demonstrated that nitrogenase preferentially reduces CO2 by two electrons/protons to formate (HCOO(-)) at rates >10 times higher than rates of CO2 reduction to CO and CH4. Quantum mechanical calculations on the doubly reduced FeMo-cofactor with a Fe-bound hydride and S-bound proton (E2(2H) state) favor a direct reaction of CO2 with the hydride ("direct hydride transfer" reaction pathway), with facile hydride transfer to CO2 yielding formate. In contrast, a significant barrier is observed for reaction of Fe-bound CO2 with the hydride ("associative" reaction pathway), which leads to CO and CH4. Remarkably, in the direct hydride transfer pathway, the Fe-H behaves as a hydridic hydrogen, whereas in the associative pathway it acts as a protic hydrogen. MoFe proteins with amino acid substitutions near FeMo-cofactor (α-70(Val→Ala), α-195(His→Gln)) are found to significantly alter the distribution of products between formate and CO/CH4.

The Molecular Basis of TnrA Control by Glutamine Synthetase in Bacillus subtilis*

PubMed Central

Hauf, Ksenia; Kayumov, Airat; Gloge, Felix; Forchhammer, Karl

2016-01-01

TnrA is a master regulator of nitrogen assimilation in Bacillus subtilis. This study focuses on the mechanism of how glutamine synthetase (GS) inhibits TnrA function in response to key metabolites ATP, AMP, glutamine, and glutamate. We suggest a model of two mutually exclusive GS conformations governing the interaction with TnrA. In the ATP-bound state (A-state), GS is catalytically active but unable to interact with TnrA. This conformation was stabilized by phosphorylated l-methionine sulfoximine (MSX), fixing the enzyme in the transition state. When occupied by glutamine (or its analogue MSX), GS resides in a conformation that has high affinity for TnrA (Q-state). The A- and Q-state are mutually exclusive, and in agreement, ATP and glutamine bind to GS in a competitive manner. At elevated concentrations of glutamine, ATP is no longer able to bind GS and to bring it into the A-state. AMP efficiently competes with ATP and prevents formation of the A-state, thereby favoring GS-TnrA interaction. Surface plasmon resonance analysis shows that TnrA bound to a positively regulated promoter fragment binds GS in the Q-state, whereas it rapidly dissociates from a negatively regulated promoter fragment. These data imply that GS controls TnrA activity at positively controlled promoters by shielding the transcription factor in the DNA-bound state. According to size exclusion and multiangle light scattering analysis, the dodecameric GS can bind three TnrA dimers. The highly interdependent ligand binding properties of GS reveal this enzyme as a sophisticated sensor of the nitrogen and energy state of the cell to control the activity of DNA-bound TnrA. PMID:26635369

Bound states and interactions of vortex solitons in the discrete Ginzburg-Landau equation

NASA Astrophysics Data System (ADS)

Mejía-Cortés, C.; Soto-Crespo, J. M.; Vicencio, Rodrigo A.; Molina, Mario I.

2012-08-01

By using different continuation methods, we unveil a wide region in the parameter space of the discrete cubic-quintic complex Ginzburg-Landau equation, where several families of stable vortex solitons coexist. All these stationary solutions have a symmetric amplitude profile and two different topological charges. We also observe the dynamical formation of a variety of “bound-state” solutions composed of two or more of these vortex solitons. All of these stable composite structures persist in the conservative cubic limit for high values of their power content.

Opinion formation and distribution in a bounded-confidence model on various networks

NASA Astrophysics Data System (ADS)

Meng, X. Flora; Van Gorder, Robert A.; Porter, Mason A.

2018-02-01

In the social, behavioral, and economic sciences, it is important to predict which individual opinions eventually dominate in a large population, whether there will be a consensus, and how long it takes for a consensus to form. Such ideas have been studied heavily both in physics and in other disciplines, and the answers depend strongly both on how one models opinions and on the network structure on which opinions evolve. One model that was created to study consensus formation quantitatively is the Deffuant model, in which the opinion distribution of a population evolves via sequential random pairwise encounters. To consider heterogeneity of interactions in a population along with social influence, we study the Deffuant model on various network structures (deterministic synthetic networks, random synthetic networks, and social networks constructed from Facebook data). We numerically simulate the Deffuant model and conduct regression analyses to investigate the dependence of the time to reach steady states on various model parameters, including a confidence bound for opinion updates, the number of participating entities, and their willingness to compromise. We find that network structure and parameter values both have important effects on the convergence time and the number of steady-state opinion groups. For some network architectures, we observe that the relationship between the convergence time and model parameters undergoes a transition at a critical value of the confidence bound. For some networks, the steady-state opinion distribution also changes from consensus to multiple opinion groups at this critical value.

Metastable Bound States of Two-Dimensional Magnetoexcitons in the Lowest Landau Levels Approximation

NASA Astrophysics Data System (ADS)

Moskalenko, S. A.; Khadzhi, P. I.; Podlesny, I. V.; Dumanov, E. V.; Liberman, M. A.; Zubac, I. A.

2017-12-01

The possible existence of the two-dimensional bimagnetoexcitons and metastable bound states formed by two magnetoexcitons with opposite in-plane wave vectors k and -k has been studied. Magnetoexcitons taking part in the formation of molecules look as two electric dipoles with the arms oriented in-plane perpendicular to the respective wave vectors and with the length of the arms d=k(l_0)^2, where l_0 is the magnetic length. Two antiparallel dipoles moving with equal, yet antiparallel, wave vectors have the possibility of moving with equal probability in any direction of the plane, which is determined by the trial wave function of relative motion φ_n(|k|), depending on modulus k. The magnetoexcitons are composed of electrons and holes situated on the lowest Landau levels with the cyclotron energies greater than the binding energy of the 2D Wannier-Mott exciton. The description has been made in Landau gauge. The spin states of two electrons have been chosen in the form of antisymmetric or symmetric combinations with parameter η=+/-1. The effective spins of two heavy holes have been combined in the same resultant spinor states as the spin of the electrons. Because the projections of the both spinor states with η=+/-1 are equal to zero, the influence of the Zeeman splitting effect vanishes. In the case of trial wave function, the maximal density of the magnetoexcitons in the momentum space is concentrated on the in-plane ring. In the approximation of the lowest Landau levels, when the influence of the excited Landau levels is neglected, stable bound states of bimagnetoexcitons do not exist for both spin orientations. Instead, in the case of α=0.5 and η=1, a deep metastable bound state with the activation barrier comparable with two magnetoexciton ionization potentials 2I_l has been revealed. In the case of η=-1 and α=3.4, only a shallow metastable bound state can appear.

s -wave scattering length of a Gaussian potential

NASA Astrophysics Data System (ADS)

Jeszenszki, Peter; Cherny, Alexander Yu.; Brand, Joachim

2018-04-01

We provide accurate expressions for the s -wave scattering length for a Gaussian potential well in one, two, and three spatial dimensions. The Gaussian potential is widely used as a pseudopotential in the theoretical description of ultracold-atomic gases, where the s -wave scattering length is a physically relevant parameter. We first describe a numerical procedure to compute the value of the s -wave scattering length from the parameters of the Gaussian, but find that its accuracy is limited in the vicinity of singularities that result from the formation of new bound states. We then derive simple analytical expressions that capture the correct asymptotic behavior of the s -wave scattering length near the bound states. Expressions that are increasingly accurate in wide parameter regimes are found by a hierarchy of approximations that capture an increasing number of bound states. The small number of numerical coefficients that enter these expressions is determined from accurate numerical calculations. The approximate formulas combine the advantages of the numerical and approximate expressions, yielding an accurate and simple description from the weakly to the strongly interacting limit.

Single DNA molecules on freestanding and supported cationic lipid bilayers: diverse conformational dynamics controlled by the local bilayer properties

NASA Astrophysics Data System (ADS)

Herold, Christoph; Schwille, Petra; Petrov, Eugene P.

2016-02-01

We present experimental results on the interaction of DNA macromolecules with cationic lipid membranes with different properties, including freestanding membranes in the fluid and gel state, and supported lipid membranes in the fluid state and under conditions of fluid-gel phase coexistence. We observe diverse conformational dynamics of membrane-bound DNA molecules controlled by the local properties of the lipid bilayer. In case of fluid-state freestanding lipid membranes, the behaviour of DNA on the membrane is controlled by the membrane charge density: whereas DNA bound to weakly charged membranes predominantly behaves as a 2D random coil, an increase in the membrane charge density leads to membrane-driven irreversible DNA collapse and formation of subresolution-sized DNA globules. On the other hand, electrostatic binding of DNA macromolecules to gel-state freestanding membranes leads to completely arrested diffusion and conformational dynamics of membrane-adsorbed DNA. A drastically different picture is observed in case of DNA interaction with supported cationic lipid bilayers: When the supported bilayer is in the fluid state, membrane-bound DNA molecules undergo 2D translational Brownian motion and conformational fluctuations, irrespectively of the charge density of the supported bilayer. At the same time, when the supported cationic membrane shows fluid-gel phase coexistence, membrane-bound DNA molecules are strongly attracted to micrometre-sized gel-phase domains enriched with the cationic lipid, which results in 2D compaction of the membrane-bound macromolecules. This DNA compaction, however, is fully reversible, and disappears as soon as the membrane is heated above the fluid-gel coexistence. We also discuss possible biological implications of our experimental findings.

Self-consistent quantum kinetic theory of diatomic molecule formation

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

Forrey, Robert C.

2015-07-14

A quantum kinetic theory of molecule formation is presented which includes three-body recombination and radiative association for a thermodynamically closed system which may or may not exchange energy with its surrounding at a constant temperature. The theory uses a Sturmian representation of a two-body continuum to achieve a steady-state solution of a governing master equation which is self-consistent in the sense that detailed balance between all bound and unbound states is rigorously enforced. The role of quasibound states in catalyzing the molecule formation is analyzed in complete detail. The theory is used to make three predictions which differ from conventionalmore » kinetic models. These predictions suggest significant modifications may be needed to phenomenological rate constants which are currently in wide use. Implications for models of low and high density systems are discussed.« less

Autoionization following nanoplasma formation in atomic and molecular clusters

NASA Astrophysics Data System (ADS)

Schütte, Bernd; Lahl, Jan; Oelze, Tim; Krikunova, Maria; Vrakking, Marc J. J.; Rouzée, Arnaud

2016-05-01

Nanoplasmas resulting from the ionization of nano-scale particles by intense laser pulses are typically described by quasiclassical models, where electron emission is understood to take place via thermal processes. Recently, we discovered that, following the interaction of intense near-infrared (NIR) laser pulses with molecular oxygen clusters, electron emission from nanoplasmas can also occur from atomic bound states via autoionization [Schütte et al., Phys. Rev. Lett. 114, 123002 (2015)]. Here we extend these studies and demonstrate that the formation and decay of doubly-excited atoms and ions is a very common phenomenon in nanoplasmas. We report on the observation of autoionization involving spin-orbit excited states in molecular oxygen and carbon dioxide clusters as well as in atomic krypton and xenon clusters ionized by intense NIR pulses, for which we find clear bound-state signatures in the electron kinetic energy spectra. By applying terahertz (THz) streaking, we show that the observed autoionization processes take place on a picosecond to nanosecond timescale after the interaction of the NIR laser pulse with the clusters. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

Selenite reduction by the thioredoxin system: kinetics and identification of protein-bound selenide.

PubMed

Tamura, Takashi; Sato, Kumi; Komori, Kentaro; Imai, Takeshi; Kuwahara, Mitsuhiko; Okugochi, Takahiro; Mihara, Hisaaki; Esaki, Nobuyoshi; Inagaki, Kenji

2011-01-01

Selenite (SeO(3)(2-)) assimilation into a bacterial selenoprotein depends on thioredoxin (trx) reductase in Esherichia coli, but the molecular mechanism has not been elucidated. The mineral-oil overlay method made it possible to carry out anaerobic enzyme assay, which demonstrated an initial lag-phase followed by time-dependent steady NADPH consumption with a positive cooperativity toward selenite and trx. SDS-PAGE/autoradiography using (75)Se-labeled selenite as substrate revealed the formation of trx-bound selenium in the reaction mixture. The protein-bound selenium has metabolic significance in being stabilized in the divalent state, and it also produced the selenopersulfide (-S-SeH) form by the catalysis of E. coli trx reductase (TrxB).

Inhibitory profiles of spices against free and protein-bound heterocyclic amines of roast beef patties as revealed by ultra-performance liquid chromatography-tandem mass spectrometry and principal component analysis.

PubMed

Chen, Jing; He, Zhiyong; Qin, Fang; Chen, Jie; Cao, Dongsheng; Guo, Fengxian; Zeng, Maomao

2017-11-15

The effects of various levels of chili pepper, Sichuan pepper, and black pepper on the amounts of 17 heterocyclic amines (HAs) from seven categories of both free and protein-bound states in roast beef patties were assessed by ultra-performance liquid chromatography-tandem mass spectrometry combined with principal component analysis. Three groups of HA, including imidazopyridines (DMIP), imidazoquinoxalines (MeIQx and 4,8-MeIQx), and β-carbolines (norharman and harman), were detected and quantified in both their free and protein-bound states, whereas PhIP was detected only in its free state, and imidazoquinolines (IQ, IQ[4,5-b], and MeIQ), α-carbolines (AαC and MeAαC), and phenylpyridines (Phe-P-1) were detected only in their protein-bound states. The results demonstrate that the peppers at all three levels had significant inhibitory effects on free PhIP, DMIP, MeIQx, and 4,8-DiMeIQx and could promote free norharman. Harman was significantly suppressed by chili pepper and black pepper, but enhanced by Sichuan pepper. All 11 protein-bound HAs, with the exception of IQ, IQ[4,5-b], and MeIQx with added chili pepper, were significantly reduced by the three peppers. The total amounts of the free and protein-bound states of all 11 HAs (1692.4 ± 78.9 ng g -1 ), imidazopyridines (5.5 ± 0.2 ng g -1 ), imidazoquinolines (7.2 ± 0.2 ng g -1 ), imidazoquinoxalines (6.9 ± 0.2 ng g -1 ), α-carbolines (20.1 ± 0.4 ng g -1 ), and β-carbolines (1651.7 ± 79.5 ng g -1 ) were suppressed by each level of all of the three peppers except for 0.5% and 1.0% chili pepper. Our findings may facilitate the inhibition of HA formation in the processing of meat products.

Distributed Time-Varying Formation Robust Tracking for General Linear Multiagent Systems With Parameter Uncertainties and External Disturbances.

PubMed

Hua, Yongzhao; Dong, Xiwang; Li, Qingdong; Ren, Zhang

2017-05-18

This paper investigates the time-varying formation robust tracking problems for high-order linear multiagent systems with a leader of unknown control input in the presence of heterogeneous parameter uncertainties and external disturbances. The followers need to accomplish an expected time-varying formation in the state space and track the state trajectory produced by the leader simultaneously. First, a time-varying formation robust tracking protocol with a totally distributed form is proposed utilizing the neighborhood state information. With the adaptive updating mechanism, neither any global knowledge about the communication topology nor the upper bounds of the parameter uncertainties, external disturbances and leader's unknown input are required in the proposed protocol. Then, in order to determine the control parameters, an algorithm with four steps is presented, where feasible conditions for the followers to accomplish the expected time-varying formation tracking are provided. Furthermore, based on the Lyapunov-like analysis theory, it is proved that the formation tracking error can converge to zero asymptotically. Finally, the effectiveness of the theoretical results is verified by simulation examples.

Complexes of horseradish peroxidase with formate, acetate, and carbon monoxide.

PubMed

Carlsson, Gunilla H; Nicholls, Peter; Svistunenko, Dimitri; Berglund, Gunnar I; Hajdu, Janos

2005-01-18

Carbon monoxide, formate, and acetate interact with horseradish peroxidase (HRP) by binding to subsites within the active site. These ligands also bind to catalases, but their interactions are different in the two types of enzymes. Formate (notionally the "hydrated" form of carbon monoxide) is oxidized to carbon dioxide by compound I in catalase, while no such reaction is reported to occur in HRP, and the CO complex of ferrocatalase can only be obtained indirectly. Here we describe high-resolution crystal structures for HRP in its complexes with carbon monoxide and with formate, and compare these with the previously determined HRP-acetate structure [Berglund, G. I., et al. (2002) Nature 417, 463-468]. A multicrystal X-ray data collection strategy preserved the correct oxidation state of the iron during the experiments. Absorption spectra of the crystals and electron paramagnetic resonance data for the acetate and formate complexes in solution correlate electronic states with the structural results. Formate in ferric HRP and CO in ferrous HRP bind directly to the heme iron with iron-ligand distances of 2.3 and 1.8 A, respectively. CO does not bind to the ferric iron in the crystal. Acetate bound to ferric HRP stacks parallel with the heme plane with its carboxylate group 3.6 A from the heme iron, and without an intervening solvent molecule between the iron and acetate. The positions of the oxygen atoms in the bound ligands outline a potential access route for hydrogen peroxide to the iron. We propose that interactions in this channel ensure deprotonation of the proximal oxygen before binding to the heme iron.

Selenolate Complexes of CYP101 and the Heme-bound hHO-1/H25A Proximal Cavity Mutant

PubMed Central

Jiang, Yongying; Ortiz de Montellano, Paul R.

2009-01-01

Thiolate and selenolate complexes of CYP101 (P450cam) and the H25A proximal cavity mutant of heme-bound human heme oxygenase-1 (hHO-1) have been examined by UV-visible spectroscopy. Both thiolate and selenolate ligands bound to the heme distal side in CYP101 and gave rise to characteristic hyperporphyrin spectra. Thiolate ligands also bound to the proximal side of the heme in the cavity created by the H25A mutation in hHO-1, giving a Soret absorption similar to that of the H25C hHO-1 mutant. Selenolate ligands also bound to this cavity mutant under anaerobic conditions, but reduced the heme iron to the ferrous state as shown by formation of a ferrous-CO complex. Under aerobic conditions, the selenolate but not thiolate ligand was rapidly oxidized. These results indicate that selenocysteine-coordinated heme proteins will not be stable species in the absence of a redox potential stabilizing effect. PMID:18376820

Selenolate complexes of CYP101 and the heme-bound hHO-1/H25A proximal cavity mutant.

PubMed

Jiang, Yongying; Ortiz de Montellano, Paul R

2008-05-05

Thiolate and selenolate complexes of CYP101 (P450cam) and the H25A proximal cavity mutant of heme-bound human heme oxygenase-1 (hHO-1) have been examined by UV-vis spectroscopy. Both thiolate and selenolate ligands bound to the heme distal side in CYP101 and gave rise to characteristic hyperporphyrin spectra. Thiolate ligands also bound to the proximal side of the heme in the cavity created by the H25A mutation in hHO-1, giving a Soret absorption similar to that of the H25C hHO-1 mutant. Selenolate ligands also bound to this cavity mutant under anaerobic conditions but reduced the heme iron to the ferrous state, as shown by the formation of a ferrous CO complex. Under aerobic conditions, the selenolate ligand but not the thiolate ligand was rapidly oxidized. These results indicate that selenocysteine-coordinated heme proteins will not be stable species in the absence of a redox potential stabilizing effect.

Magnetic states at short distances

NASA Astrophysics Data System (ADS)

Crater, Horace W.; Wong, Cheuk-Yin

2012-06-01

The magnetic interactions between a fermion and an antifermion of opposite electric or color charges in the S0-+1 and P0++3 states with J=0 are very attractive and singular near the origin and may allow the formation of new bound and resonance states at short distances. In the two-body Dirac equations formulated in constraint dynamics, the short-distance attraction for these states for point particles leads to a quasipotential that behaves near the origin as -α2/r2, where α is the coupling constant. Representing this quasipotential at short distances as λ(λ+1)/r2 with λ=(-1+1-4α2)/2, both S0-+1 and P0++3 states admit two types of eigenstates with drastically different behaviors for the radial wave function u=rψ. One type of states, with u growing as rλ+1 at small r, will be called usual states. The other type of states with u growing as r-λ will be called peculiar states. Both of the usual and peculiar eigenstates have admissible behaviors at short distances. Remarkably, the solutions for both sets of S01 states can be written out analytically. The usual bound S01 states possess attributes the same as those one usually encounters in QED and QCD, with bound QED state energies explicitly agreeing with the standard perturbative results through order α4. In contrast, the peculiar bound S01 states, yet to be observed, not only have different behaviors at the origin, but also distinctly different bound state properties (and scattering phase shifts). For the peculiar S01 ground state of fermion-antifermion pair with fermion rest mass m, the root-mean-square radius is approximately 1/m, binding energy is approximately (2-2)m, and rest mass approximately 2m. On the other hand, the (n+1)S01 peculiar state with principal quantum number (n+1) is nearly degenerate in energy and approximately equal in size with the nS01 usual states. For the P03 states, the usual solutions lead to the standard bound state energies and no resonance, but resonances have been found for the peculiar states whose energies depend on the description of the internal structure of the charges, the mass of the constituent, and the coupling constant. The existence of both usual and peculiar eigenstates in the same system leads to the non-self-adjoint property of the mass operator and two nonorthogonal complete sets. As both sets of states are physically admissible, the mass operator can be made self-adjoint with a single complete set of admissible states by introducing a new peculiarity quantum number and an enlarged Hilbert space that contains both the usual and peculiar states in different peculiarity sectors. Whether or not these newly-uncovered quantum-mechanically acceptable peculiar S01 bound states and P03 resonances for point fermion-antifermion systems correspond to physical states remains to be further investigated.

Photodynamics of the small BLUF protein BlrB from Rhodobacter sphaeroides.

PubMed

Zirak, P; Penzkofer, A; Schiereis, T; Hegemann, P; Jung, A; Schlichting, I

2006-06-01

The BLUF protein BlrB from the non-sulphur anoxyphototrophic purple bacterium Rhodobacter sphaeroides is characterized by absorption and emission spectroscopy. BlrB expressed from E. coli binding FAD, FMN, and riboflavin (called BrlB(I)) and recombinant BlrB containing only FAD (called BlrB(II)) are investigated. The dark-adapted proteins exist in two different receptor conformations (receptor states) with different sub-nanosecond fluorescence lifetimes (BLUF(r,f) and BLUF(r,sl)). Some of the flavin-cofactor (ca. 8%) is unbound in thermodynamic equilibrium with the bound cofactor. The two receptor conformations are transformed to putative signalling states (BLUF(s,f) and BLUF(s,sl)) of decreased fluorescence efficiency and shortened fluorescence lifetime by blue-light excitation. In the dark at room temperature both signalling states recover back to the initial receptor states with a time constant of about 2s. Quantum yields of signalling state formation of about 90% for BlrB(II) and about 40% for BlrB(I) were determined by intensity dependent transmission measurements. Extended blue-light excitation causes unbound flavin degradation (formation of lumichrome and lumiflavin-derivatives) and bound cofactor conversion to the semiquinone form. The flavin-semiquinone further reduces and the reduced flavin re-oxidizes back in the dark. A photo-dynamics scheme is presented and relevant quantum efficiencies and time constants are determined.

Chromatin insulator bodies are nuclear structures that form in response to osmotic stress and cell death

PubMed Central

Schoborg, Todd; Rickels, Ryan; Barrios, Josh

2013-01-01

Chromatin insulators assist in the formation of higher-order chromatin structures by mediating long-range contacts between distant genomic sites. It has been suggested that insulators accomplish this task by forming dense nuclear foci termed insulator bodies that result from the coalescence of multiple protein-bound insulators. However, these structures remain poorly understood, particularly the mechanisms triggering body formation and their role in nuclear function. In this paper, we show that insulator proteins undergo a dramatic and dynamic spatial reorganization into insulator bodies during osmostress and cell death in a high osmolarity glycerol–p38 mitogen-activated protein kinase–independent manner, leading to a large reduction in DNA-bound insulator proteins that rapidly repopulate chromatin as the bodies disassemble upon return to isotonicity. These bodies occupy distinct nuclear territories and contain a defined structural arrangement of insulator proteins. Our findings suggest insulator bodies are novel nuclear stress foci that can be used as a proxy to monitor the chromatin-bound state of insulator proteins and provide new insights into the effects of osmostress on nuclear and genome organization. PMID:23878275

Formation of Molecular Networks: Tailored Quantum Boxes and Behavior of Adsorbed CO in Them

NASA Astrophysics Data System (ADS)

Wyrick, Jon; Sun, Dezheng; Kim, Dae-Ho; Cheng, Zhihai; Lu, Wenhao; Zhu, Yeming; Luo, Miaomiao; Kim, Yong Su; Rotenberg, Eli; Kim, Kwangmoo; Einstein, T. L.; Bartels, Ludwig

2011-03-01

We show that the behavior of CO adsorbed into the pores of large regular networks on Cu(111) is significantly affected by their nano-scale lateral confinement and that formation of the networks themselves is directed by the Shockley surface state. Saturation coverages of CO are found to exhibit persistent dislocation lines; at lower coverages their mobility increases. Individual CO within the pores titrate the surface state, providing crucial information for understanding formation of the network as a result of optimization of the number N of electrons bound within each pore. Determination of N is based on quinone-coverage-dependent UPS data and an analysis of states of particles in a pore-shaped box (verified by CO's titration); a wide range of possible pore shapes and sizes has been considered. Work at UCR supported by NSF CHE 07-49949; at UMD by NSF CHE 07-50334 & UMD NSF-MRSEC DMR 05-20471.

Positronium formation in e+ plus H- collisions

NASA Technical Reports Server (NTRS)

Straton, Jack C.; Drachman, Richard J.

1990-01-01

Cross sections for positronium formation by capture from the negative hydrogen ion are given. Orthogonalization corrections to the Coulomb (First) Born Approximation (CBA) differential and total cross sections are calculated using approximate H- wave functions of both Lowdin and Chandrasekhar. Various methods of orthogonalizing the unbound projectile to the possible bound states are considered. It is found that treating the atomic nuclei as if they were isotopic spin projections of a single type of nucleon gives cross sections that are an improvement over the CBA.

Interaction of melanin with proteins--the importance of an acidic intramelanosomal pH.

PubMed

Mani, I; Sharma, V; Tamboli, I; Raman, G

2001-06-01

Melanin is a highly irregular heteropolymer consisting of monomeric units derived from the enzymatic oxidation of the amino acid tyrosine. The process of melanin formation takes place in specialized acidic organelles (melanosomes) in melanocytes. The process of melanin polymerization requires an alkaline pH in vitro, and therefore, the purpose of an acidic environment in vivo remains a mystery. It is known that melanin is always bound to protein in vivo. It is also seen that polymerization in vitro at an acidic pH necessarily requires the presence of proteins. The effect of various model proteins on melanin synthesis and their interaction with melanin was studied. It was seen that many proteins could increase melanin synthesis at an acidic pH, and that different proteins resulted in the formation of different states of melanin, i.e., a precipitate or a soluble, protein-bound form. We also present evidence to show that soluble protein-bound melanin is present in vivo (in B16 cells as well as in B16 melanoma tissue). An acidic pH appeared to be necessary to ensure the formation of a uniform, very high molecular weight melano-protein complex. The interaction between melanin and proteins appears to be largely charge-dependent as evidenced by zeta potential measurements, and this interaction is also increased in an acidic pH. Thus, it appears that an acidic intramelanosomal pH is essential to ensure maximum interaction between protein and melanin, and also to ensure that all the melanin formed is protein-bound.

Polaron pair mediated triplet generation in polymer/fullerene blends

PubMed Central

Dimitrov, Stoichko D.; Wheeler, Scot; Niedzialek, Dorota; Schroeder, Bob C.; Utzat, Hendrik; Frost, Jarvist M.; Yao, Jizhong; Gillett, Alexander; Tuladhar, Pabitra S.; McCulloch, Iain; Nelson, Jenny; Durrant, James R.

2015-01-01

Electron spin is a key consideration for the function of organic semiconductors in light-emitting diodes and solar cells, as well as spintronic applications relying on organic magnetoresistance. A mechanism for triplet excited state generation in such systems is by recombination of electron-hole pairs. However, the exact charge recombination mechanism, whether geminate or nongeminate and whether it involves spin-state mixing is not well understood. In this work, the dynamics of free charge separation competing with recombination to polymer triplet states is studied in two closely related polymer-fullerene blends with differing polymer fluorination and photovoltaic performance. Using time-resolved laser spectroscopic techniques and quantum chemical calculations, we show that lower charge separation in the fluorinated system is associated with the formation of bound electron-hole pairs, which undergo spin-state mixing on the nanosecond timescale and subsequent geminate recombination to triplet excitons. We find that these bound electron-hole pairs can be dissociated by electric fields. PMID:25735188

Bound and resonance states of positronic copper atoms

NASA Astrophysics Data System (ADS)

Yamashita, Takuma; Umair, Muhammad; Kino, Yasushi

2017-10-01

We report a theoretical calculation for the bound and S-wave resonance states of the positronic copper atom (e+Cu). A positron is a positively charged particle; therefore, a positronic atom has an attractive correlation between the positron and electron. A Gaussian expansion method is adopted to directly describe this correlation as well as the strong repulsive interaction with the nucleus. The correlation between the positron and electron is much more important than that between electrons in an analogous system of Cu-, although the formation of a positronium (Ps) in e+Cu is not expressed in the ground state structure explicitly. Resonance states are calculated with a complex scaling method and identified above the first excited state of the copper atom. Resonance states below Ps (n = 2) + Cu+ classified to a dipole series show agreement with a simple analytical law. Comparison of the resonance energies and widths of e+Cu with those of e+K, of which the potential energy of the host atom resembles that of e+Cu, reveals that the positions of the resonance for the e+Cu dipole series deviate equally from those of e+K.

Spectroscopy of Pionic Atoms in 122Sn (d, 3He) Reaction and Angular Dependence of the Formation Cross Sections

NASA Astrophysics Data System (ADS)

Nishi, T.; Itahashi, K.; Berg, G. P. A.; Fujioka, H.; Fukuda, N.; Fukunishi, N.; Geissel, H.; Hayano, R. S.; Hirenzaki, S.; Ichikawa, K.; Ikeno, N.; Inabe, N.; Itoh, S.; Iwasaki, M.; Kameda, D.; Kawase, S.; Kubo, T.; Kusaka, K.; Matsubara, H.; Michimasa, S.; Miki, K.; Mishima, G.; Miya, H.; Nagahiro, H.; Nakamura, M.; Noji, S.; Okochi, K.; Ota, S.; Sakamoto, N.; Suzuki, K.; Takeda, H.; Tanaka, Y. K.; Todoroki, K.; Tsukada, K.; Uesaka, T.; Watanabe, Y. N.; Weick, H.; Yamakami, H.; Yoshida, K.; piAF Collaboration

2018-04-01

We observed the atomic 1 s and 2 p states of π- bound to 121Sn nuclei as distinct peak structures in the missing mass spectra of the 122Sn(d ,3He) nuclear reaction. A very intense deuteron beam and a spectrometer with a large angular acceptance let us achieve a potential of discovery, which includes the capability of determining the angle-dependent cross sections with high statistics. The 2 p state in a Sn nucleus was observed for the first time. The binding energies and widths of the pionic states are determined and found to be consistent with previous experimental results of other Sn isotopes. The spectrum is measured at finite reaction angles for the first time. The formation cross sections at the reaction angles between 0° and 2° are determined. The observed reaction-angle dependence of each state is reproduced by theoretical calculations. However, the quantitative comparison with our high-precision data reveals a significant discrepancy between the measured and calculated formation cross sections of the pionic 1 s state.

Stability of the lepton bag model based on the Kerr–Newman solution

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

Burinskii, A., E-mail: bur@ibrae.ac.ru

2015-11-15

We show that the lepton bag model considered in our previous paper [10], generating the external gravitational and electromagnetic fields of the Kerr–Newman (KN) solution, is supersymmetric and represents a BPS-saturated soliton interpolating between the internal vacuum state and the external KN solution. We obtain Bogomolnyi equations for this phase transition and show that the Bogomolnyi bound determines all important features of this bag model, including its stable shape. In particular, for the stationary KN solution, the BPS bound provides stability of the ellipsoidal form of the bag and the formation of the ring–string structure at its border, while formore » the periodic electromagnetic excitations of the KN solution, the BPS bound controls the deformation of the surface of the bag, reproducing the known flexibility of bag models.« less

Characteristic Structure of Star-forming Clouds

NASA Astrophysics Data System (ADS)

Myers, Philip C.

2015-06-01

This paper presents a new method to diagnose the star-forming potential of a molecular cloud region from the probability density function of its column density (N-pdf). This method provides expressions for the column density and mass profiles of a symmetric filament having the same N-pdf as a filamentary region. The central concentration of this characteristic filament can distinguish regions and can quantify their fertility for star formation. Profiles are calculated for N-pdfs which are pure lognormal, pure power law, or a combination. In relation to models of singular polytropic cylinders, characteristic filaments can be unbound, bound, or collapsing depending on their central concentration. Such filamentary models of the dynamical state of N-pdf gas are more relevant to star-forming regions than are spherical collapse models. The star formation fertility of a bound or collapsing filament is quantified by its mean mass accretion rate when in radial free fall. For a given mass per length, the fertility increases with the filament mean column density and with its initial concentration. In selected regions the fertility of their characteristic filaments increases with the level of star formation.

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

Shirokov, M. E.

We analyse two possible definitions of the squashed entanglement in an infinite-dimensional bipartite system: direct translation of the finite-dimensional definition and its universal extension. It is shown that the both definitions produce the same lower semicontinuous entanglement measure possessing all basis properties of the squashed entanglement on the set of states having at least one finite marginal entropy. It is also shown that the second definition gives an adequate lower semicontinuous extension of this measure to all states of the infinite-dimensional bipartite system. A general condition relating continuity of the squashed entanglement to continuity of the quantum mutual information ismore » proved and its corollaries are considered. Continuity bound for the squashed entanglement under the energy constraint on one subsystem is obtained by using the tight continuity bound for quantum conditional mutual information (proved in the Appendix by using Winter’s technique). It is shown that the same continuity bound is valid for the entanglement of formation. As a result the asymptotic continuity of the both entanglement measures under the energy constraint on one subsystem is proved.« less

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

Ho, M.; Shi, W; Rinaldo-Mathis, A

Inhibition of human purine nucleoside phosphorylase (PNP) stops growth of activated T-cells and the formation of 6-oxypurine bases, making it a target for leukemia, autoimmune disorders, and gout. Four generations of ribocation transition-state mimics bound to PNP are structurally characterized. Immucillin-H (K*{sub i} = 58 pM, first-generation) contains an iminoribitol cation with four asymmetric carbons. DADMe-Immucillin-H (K*{sub i} = 9 pM, second-generation), uses a methylene-bridged dihydroxypyrrolidine cation with two asymmetric centers. DATMe-Immucillin-H (K*{sub i} = 9 pM, third-generation) contains an open-chain amino alcohol cation with two asymmetric carbons. SerMe-ImmH (K*{sub i} = 5 pM, fourth-generation) uses achiral dihydroxyaminoalcohol seramide asmore » the ribocation mimic. Crystal structures of PNPs establish features of tight binding to be; (1) ion-pair formation between bound phosphate (or its mimic) and inhibitor cation, (2) leaving-group interactions to N1, O6, and N7 of 9-deazahypoxanthine, (3) interaction between phosphate and inhibitor hydroxyl groups, and (4) His257 interacting with the 5{prime}-hydroxyl group. The first generation analogue is an imperfect fit to the catalytic site with a long ion pair distance between the iminoribitol and bound phosphate and weaker interactions to the leaving group. Increasing the ribocation to leaving-group distance in the second- to fourth-generation analogues provides powerful binding interactions and a facile synthetic route to powerful inhibitors. Despite chemical diversity in the four generations of transition-state analogues, the catalytic site geometry is almost the same for all analogues. Multiple solutions in transition-state analogue design are available to convert the energy of catalytic rate enhancement to binding energy in human PNP.« less

Crystal structure of a complex between the phosphorelay protein YPD1 and the response regulator domain of SLN1 bound to a phosphoryl analog

PubMed Central

Zhao, Xiaodong; Copeland, Daniel M.; Soares, Alexei S.; West, Ann H.

2008-01-01

Summary The crystal structure of the yeast SLN1 response regulator domain bound to both a phosphoryl analog (BeF3−) and Mg2+ ion in complex with its downstream phosphorelay signaling partner YPD1 has been determined at a resolution of 1.70 Å. Comparisons between the beryllium fluoride-activated complex and the unliganded (or apo) complex determined previously reveal modest but important differences. The SLN1-R1•Mg2+•BeF3− structure from the complex provides evidence for the first time that the mechanism of phosphorylation-induced activation is highly conserved between bacterial response regulator domains and this example from a eukaryotic organism. Residues in and around the active site undergo slight rearrangements in order to form bonds to the essential divalent cation and fluorine atoms of BeF3−. Two conserved switch-like residues (Thr 1173 and Phe 1192) occupy distinctly different positions in the apo- versus BeF3−-bound structures consistent with the “Y-T” coupling mechanism proposed for activation of CheY and other bacterial response regulators. Several loop regions and the α4-β5-α5 surface of the SLN1-R1 domain undergo subtle conformational changes (∼1-3 Å displacements relative to the apo-structure) that lead to significant changes in terms of contacts that are formed with YPD1. Detailed structural comparisons of protein-protein interactions in the apo- and BeF3−-bound complexes suggest at least a two-state equilibrium model for formation of a transient encounter complex, in which phosphorylation of the response regulator promotes the formation of a phosphotransfer-competent complex. In the BeF3−-activated complex, the position of His 64 from YPD1 is within ideal distance and near linear geometry with Asp 1144 from the SLN1-R1 domain for phosphotransfer to occur. The ground state structure presented here suggests that phosphoryl transfer will likely proceed through an associative mechanism involving formation of a pentacoordinate phosphorus intermediate. PMID:18076904

Distributed formation control of nonholonomic autonomous vehicle via RBF neural network

NASA Astrophysics Data System (ADS)

Yang, Shichun; Cao, Yaoguang; Peng, Zhaoxia; Wen, Guoguang; Guo, Konghui

2017-03-01

In this paper, RBF neural network consensus-based distributed control scheme is proposed for nonholonomic autonomous vehicles in a pre-defined formation along the specified reference trajectory. A variable transformation is first designed to convert the formation control problem into a state consensus problem. Then, the complete dynamics of the vehicles including inertia, Coriolis, friction model and unmodeled bounded disturbances are considered, which lead to the formation unstable when the distributed kinematic controllers are proposed based on the kinematics. RBF neural network torque controllers are derived to compensate for them. Some sufficient conditions are derived to accomplish the asymptotically stability of the systems based on algebraic graph theory, matrix theory, and Lyapunov theory. Finally, simulation examples illustrate the effectiveness of the proposed controllers.

Superconductivity versus bound-state formation in a two-band superconductor with small Fermi energy: Applications to Fe pnictides/chalcogenides and doped SrTiO3

NASA Astrophysics Data System (ADS)

Chubukov, Andrey V.; Eremin, Ilya; Efremov, Dmitri V.

2016-05-01

We analyze the interplay between superconductivity and the formation of bound pairs of fermions (BCS-BEC crossover) in a 2D model of interacting fermions with small Fermi energy EF and weak attractive interaction, which extends to energies well above EF. The 2D case is special because a two-particle bound state forms at arbitrary weak interaction, and already at weak coupling, one has to distinguish between the bound-state formation and superconductivity. We briefly review the situation in the one-band model and then consider two different two-band models: one with one hole band and one electron band and another with two hole or two electron bands. In each case, we obtain the bound-state energy 2 E0 for two fermions in a vacuum and solve the set of coupled equations for the pairing gaps and the chemical potentials to obtain the onset temperature of the pairing Tins and the quasiparticle dispersion at T =0 . We then compute the superfluid stiffness ρs(T =0 ) and obtain the actual Tc. For definiteness, we set EF in one band to be near zero and consider different ratios of E0 and EF in the other band. We show that at EF≫E0 , the behavior of both two-band models is BCS-like in the sense that Tc≈Tins≪EF and Δ ˜Tc . At EF≪E0 , the two models behave differently: in the model with two hole/two electron bands, Tins˜E0/lnE/0EF , Δ ˜(E0EF) 1 /2 , and Tc˜EF , like in the one-band model. In between Tins and Tc, the system displays a preformed pair behavior. In the model with one hole and one electron bands, Tc remains of order Tins, and both remain finite at EF=0 and of the order of E0. The preformed pair behavior still does exist in this model because Tc is numerically smaller than Tins. For both models, we reexpress Tins in terms of the fully renormalized two-particle scattering amplitude by extending to the two-band case (the method pioneered by Gorkov and Melik-Barkhudarov back in 1961). We apply our results for the model with a hole and an electron band to Fe pnictides and Fe chalcogenides in which a superconducting gap has been detected on the bands that do not cross the Fermi level, and to FeSe, in which the superconducting gap is comparable to the Fermi energy. We apply the results for the model with two electron bands to Nb-doped SrTiO3 and argue that our theory explains the rapid increase of Tc when both bands start crossing the Fermi level.

Negative ions of p-nitroaniline: Photodetachment, collisions, and ab initio calculations

NASA Astrophysics Data System (ADS)

Smith, Byron H.; Buonaugurio, Angela; Chen, Jing; Collins, Evan; Bowen, Kit H.; Compton, Robert N.; Sommerfeld, Thomas

2013-06-01

The structures of parent anion, M-, and deprotonated molecule, [M-H]-, anions of the highly polar p-nitroaniline (pNA) molecule are studied experimentally and theoretically. Photoelectron spectroscopy (PES) of the parent anion is employed to estimate the adiabatic electron affinity (EAa = 0.75 ± 0.1 eV) and vertical detachment energy (VDE = 1.1 eV). These measured energies are in good agreement with computed values of 0.73 eV for the EAa and the range of 0.85 to 1.0 eV for the VDE at the EOM-CCSD/Aug-cc-pVTZ level. Collision induced dissociation (CID) of deprotonated pNA, [pNA - H]-, with argon yielded [pNA - H - NO]- (i.e., rearrangement to give loss of NO) with a threshold energy of 2.36 eV. Calculations of the energy difference between [pNA - H]- and [pNA - H - NO]- give 1.64 eV, allowing an estimate of a 0.72 eV activation barrier for the rearrangement reaction. Direct dissociation of [pNA - H]- yielding NO_2^ - occurs at a threshold energy of 3.80 eV, in good agreement with theory (between 3.39 eV and 4.30 eV). As a result of the exceedingly large dipole moment for pNA (6.2 Debye measured in acetone), we predict two dipole-bound states, one at ˜110 meV and an excited state at 2 meV. No dipole-bound states are observed in the photodetachment experiments due the pronounced mixing between states with dipole-bound and valence character similar to what has been observed in other nitro systems. For the same reason, dipole-bound states are expected to provide highly efficient "doorway states" for the formation of the pNA- valence anion, and these states should be observable as resonances in the reverse process, that is, in the photodetachment spectrum of pNA- near the photodetachment threshold.

Negative ions of p-nitroaniline: photodetachment, collisions, and ab initio calculations.

PubMed

Smith, Byron H; Buonaugurio, Angela; Chen, Jing; Collins, Evan; Bowen, Kit H; Compton, Robert N; Sommerfeld, Thomas

2013-06-21

The structures of parent anion, M(-), and deprotonated molecule, [M-H](-), anions of the highly polar p-nitroaniline (pNA) molecule are studied experimentally and theoretically. Photoelectron spectroscopy (PES) of the parent anion is employed to estimate the adiabatic electron affinity (EAa = 0.75 ± 0.1 eV) and vertical detachment energy (VDE = 1.1 eV). These measured energies are in good agreement with computed values of 0.73 eV for the EAa and the range of 0.85 to 1.0 eV for the VDE at the EOM-CCSD∕Aug-cc-pVTZ level. Collision induced dissociation (CID) of deprotonated pNA, [pNA - H](-), with argon yielded [pNA - H - NO](-) (i.e., rearrangement to give loss of NO) with a threshold energy of 2.36 eV. Calculations of the energy difference between [pNA - H](-) and [pNA - H - NO](-) give 1.64 eV, allowing an estimate of a 0.72 eV activation barrier for the rearrangement reaction. Direct dissociation of [pNA - H](-) yielding NO2(-) occurs at a threshold energy of 3.80 eV, in good agreement with theory (between 3.39 eV and 4.30 eV). As a result of the exceedingly large dipole moment for pNA (6.2 Debye measured in acetone), we predict two dipole-bound states, one at ~110 meV and an excited state at 2 meV. No dipole-bound states are observed in the photodetachment experiments due the pronounced mixing between states with dipole-bound and valence character similar to what has been observed in other nitro systems. For the same reason, dipole-bound states are expected to provide highly efficient "doorway states" for the formation of the pNA(-) valence anion, and these states should be observable as resonances in the reverse process, that is, in the photodetachment spectrum of pNA(-) near the photodetachment threshold.

Energy transfer studies in krypton-xenon mixtures excited in a cooled DC discharge

NASA Astrophysics Data System (ADS)

Krylov, B.; Gerasimov, G.; Morozov, A.; Arnesen, A.; Hallin, R.; Heijkenskjold, F.

2000-01-01

The VUV spectrum of gaseous mixtures of krypton with a small amount of xenon added was investigated in the range 115-200 nm. The mixtures were excited in a capillary DC discharge where the capillary could be cooled by using liquid nitrogen. The mixed molecule band around the Xe I resonance line at λ = 147 nm and the mixed molecule continuum to the long wavelength side from the line were analysed. The band around λ = 147 nm was identified as transitions between a weakly bound excited state and the weakly bound ground state of XeKr molecules. When cooling the capillary wall, the appearance of the Xe2 continuum was observed. The effect is ascribed to energy transfer between molecular states as a consequence of radiation trapping in the band around λ = 147 nm. The role of the mixed molecule in the formation of the VUV spectrum of the gas mixture is discussed and underlined.

Intermediate-valence state of the Sm and Eu in SmB6 and EuCu2Si2: neutron spectroscopy data and analysis

NASA Astrophysics Data System (ADS)

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.; Kolesnikov, A. I.; Nemkovski, K. S.

2018-02-01

Magnetic neutron scattering data for Sm (SmB6, Sm(Y)S) and Eu (EuCu2Si2-x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion’s valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle of the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.

Monomeric α-Synuclein Binds Congo Red Micelles in a Disordered Manner

PubMed Central

2011-01-01

The histological dye Congo Red (CR) previously has been shown to inhibit α-synuclein (aS) fibrillation, but the mode of this inhibition remained unclear. Because of favorable exchange kinetics, interaction between CR and aS lends itself to a detailed nuclear magnetic resonance study, and relaxation dispersion measurements yield the bound fraction and time scales for the interaction of aS with CR. We find that at pH 6, CR exists as a micelle, and at a CR:aS molar ratio of ∼1, only a small fraction of aS (∼2%) is bound to these micelles. Rapid exchange (kex ∼ 3000 s–1) between the free and CR-bound states broadens and strongly attenuates resonances of aS by two processes: a magnetic field-dependent contribution, caused by the chemical shift difference between the two states, and a nearly field-independent contribution caused by slower tumbling of aS bound to the CR micelle. The salt dependence of the interaction suggests a predominantly electrostatic mechanism for the 60 N-terminal residues, while the weaker interaction between residues 61–100 and CR is mostly hydrophobic. Chemical shift and transferred NOE data indicate that aS becomes slightly more helical but remains largely disordered when bound to CR. Results indicate that inhibition of fibril formation does not result from binding of CR to free aS and, therefore, must result from interaction of aS fibrils or protofibrils with CR micelles. PMID:22242826

Monomeric α-synuclein binds Congo Red micelles in a disordered manner.

PubMed

Maltsev, Alexander S; Grishaev, Alexander; Bax, Ad

2012-01-17

The histological dye Congo Red (CR) previously has been shown to inhibit α-synuclein (aS) fibrillation, but the mode of this inhibition remained unclear. Because of favorable exchange kinetics, interaction between CR and aS lends itself to a detailed nuclear magnetic resonance study, and relaxation dispersion measurements yield the bound fraction and time scales for the interaction of aS with CR. We find that at pH 6, CR exists as a micelle, and at a CR:aS molar ratio of ~1, only a small fraction of aS (~2%) is bound to these micelles. Rapid exchange (k(ex) ~ 3000 s(-1)) between the free and CR-bound states broadens and strongly attenuates resonances of aS by two processes: a magnetic field-dependent contribution, caused by the chemical shift difference between the two states, and a nearly field-independent contribution caused by slower tumbling of aS bound to the CR micelle. The salt dependence of the interaction suggests a predominantly electrostatic mechanism for the 60 N-terminal residues, while the weaker interaction between residues 61-100 and CR is mostly hydrophobic. Chemical shift and transferred NOE data indicate that aS becomes slightly more helical but remains largely disordered when bound to CR. Results indicate that inhibition of fibril formation does not result from binding of CR to free aS and, therefore, must result from interaction of aS fibrils or protofibrils with CR micelles.

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

Maltsev, Alexander S.; Grishaev, Alexander; Bax, Ad

The histological dye Congo Red (CR) previously has been shown to inhibit {alpha}-synuclein (aS) fibrillation, but the mode of this inhibition remained unclear. Because of favorable exchange kinetics, interaction between CR and aS lends itself to a detailed nuclear magnetic resonance study, and relaxation dispersion measurements yield the bound fraction and time scales for the interaction of aS with CR. We find that at pH 6, CR exists as a micelle, and at a CR:aS molar ratio of {approx}1, only a small fraction of aS ({approx}2%) is bound to these micelles. Rapid exchange (k{sub ex} {approx} 3000 s{sup -1}) betweenmore » the free and CR-bound states broadens and strongly attenuates resonances of aS by two processes: a magnetic field-dependent contribution, caused by the chemical shift difference between the two states, and a nearly field-independent contribution caused by slower tumbling of aS bound to the CR micelle. The salt dependence of the interaction suggests a predominantly electrostatic mechanism for the 60 N-terminal residues, while the weaker interaction between residues 61-100 and CR is mostly hydrophobic. Chemical shift and transferred NOE data indicate that aS becomes slightly more helical but remains largely disordered when bound to CR. Results indicate that inhibition of fibril formation does not result from binding of CR to free aS and, therefore, must result from interaction of aS fibrils or protofibrils with CR micelles.« less

Missing-mass spectroscopy of the 12C(p ,d ) reaction near the η'-meson production threshold

NASA Astrophysics Data System (ADS)

Tanaka, Y. K.; Itahashi, K.; Fujioka, H.; Ayyad, Y.; Benlliure, J.; Brinkmann, K.-T.; Friedrich, S.; Geissel, H.; Gellanki, J.; Guo, C.; Gutz, E.; Haettner, E.; Harakeh, M. N.; Hayano, R. S.; Higashi, Y.; Hirenzaki, S.; Hornung, C.; Igarashi, Y.; Ikeno, N.; Iwasaki, M.; Jido, D.; Kalantar-Nayestanaki, N.; Kanungo, R.; Knöbel, R.; Kurz, N.; Metag, V.; Mukha, I.; Nagae, T.; Nagahiro, H.; Nanova, M.; Nishi, T.; Ong, H. J.; Pietri, S.; Prochazka, A.; Rappold, C.; Reiter, M. P.; Rodríguez-Sánchez, J. L.; Scheidenberger, C.; Simon, H.; Sitar, B.; Strmen, P.; Sun, B.; Suzuki, K.; Szarka, I.; Takechi, M.; Tanihata, I.; Terashima, S.; Watanabe, Y. N.; Weick, H.; Widmann, E.; Winfield, J. S.; Xu, X.; Yamakami, H.; Zhao, J.; η-PRiME/Super-FRS Collaboration

2018-01-01

Excitation-energy spectra of 11C nuclei near the η'-meson production threshold have been measured by missing-mass spectroscopy using the 12C(p ,d ) reaction. A carbon target has been irradiated with a 2.5 GeV proton beam supplied by the synchrotron SIS-18 at GSI to produce η'-meson bound states in 11C nuclei. Deuterons emitted at 0∘ in the reaction have been momentum analyzed by the fragment separator (FRS), used as a high-resolution spectrometer. No distinct structure due to the formation of η'-mesic states is observed although a high statistical sensitivity is achieved in the experimental spectra. Upper limits on the formation cross sections of η'-mesic states are determined, and thereby a constraint imposed on the η'-nucleus interaction is discussed.

Characterizing entanglement with global and marginal entropic measures

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

Adesso, Gerardo; Illuminati, Fabrizio; De Siena, Silvio

2003-12-01

We qualify the entanglement of arbitrary mixed states of bipartite quantum systems by comparing global and marginal mixednesses quantified by different entropic measures. For systems of two qubits we discriminate the class of maximally entangled states with fixed marginal mixednesses, and determine an analytical upper bound relating the entanglement of formation to the marginal linear entropies. This result partially generalizes to mixed states the quantification of entanglement with marginal mixednesses holding for pure states. We identify a class of entangled states that, for fixed marginals, are globally more mixed than product states when measured by the linear entropy. Such statesmore » cannot be discriminated by the majorization criterion.« less

Evolution of superclusters and delocalized states in GaAs1-xNx

NASA Astrophysics Data System (ADS)

Fluegel, B.; Alberi, K.; Beaton, D. A.; Crooker, S. A.; Ptak, A. J.; Mascarenhas, A.

2012-11-01

The evolution of individual nitrogen cluster bound states into an extended state infinite supercluster in dilute GaAs1-xNx was probed through temperature and intensity-dependent, time-resolved and magnetophotoluminescence (PL) measurements. Samples with compositions less than 0.23% N exhibit PL behavior that is consistent with emission from the extended states of the conduction band. Near a composition of 0.23% N, a discontinuity develops between the extended state PL peak energy and the photoluminescence excitation absorption edge. The existence of dual localized/delocalized state behavior near this composition signals the formation of an N supercluster just below the conduction band edge. The infinite supercluster is fully developed by 0.32% N.

Vibronic transitions in the alkali-metal (Li, Na, K, Rb) - alkaline-earth-metal (Ca, Sr) series: A systematic analysis of de-excitation mechanisms based on the graphical mapping of Frank-Condon integrals

NASA Astrophysics Data System (ADS)

Pototschnig, Johann V.; Meyer, Ralf; Hauser, Andreas W.; Ernst, Wolfgang E.

2017-02-01

Research on ultracold molecules has seen a growing interest recently in the context of high-resolution spectroscopy and quantum computation. After forming weakly bound molecules from atoms in cold collisions, the preparation of molecules in low vibrational levels of the ground state is experimentally challenging, and typically achieved by population transfer using excited electronic states. Accurate potential energy surfaces are needed for a correct description of processes such as the coherent de-excitation from the highest and therefore weakly bound vibrational levels in the electronic ground state via couplings to electronically excited states. This paper is dedicated to the vibrational analysis of potentially relevant electronically excited states in the alkali-metal (Li, Na, K, Rb)- alkaline-earth metal (Ca,Sr) diatomic series. Graphical maps of Frank-Condon overlap integrals are presented for all molecules of the group. By comparison to overlap graphics produced for idealized potential surfaces, we judge the usability of the selected states for future experiments on laser-enhanced molecular formation from mixtures of quantum degenerate gases.

Free energy barrier for melittin reorientation from a membrane-bound state to a transmembrane state.

PubMed

Irudayam, Sheeba J; Pobandt, Tobias; Berkowitz, Max L

2013-10-31

An important step in a phospholipid membrane pore formation by melittin antimicrobial peptide is a reorientation of the peptide from a surface into a transmembrane conformation. Experiments measure the fraction of peptides in the surface state and the transmembrane state, but no computational study exists that quantifies the free energy curve for the reorientation. In this work we perform umbrella sampling simulations to calculate the potential of mean force (PMF) for the reorientation of melittin from a surface-bound state to a transmembrane state and provide a molecular level insight in understanding the peptide-lipid properties that influence the existence of the free energy barrier. The PMFs were calculated for a peptide to lipid (P/L) ratio of 1/128 and 4/128. We observe that the free energy barrier is reduced when the P/L ratio increases. In addition, we study the cooperative effect; specifically we investigate if the reorientation barrier is smaller for a second melittin, given that another neighboring melittin was already in the transmembrane orientation. We observe that indeed the barrier of the PMF curve is reduced in this case, thus confirming the presence of a cooperative effect.

Bekenstein bounds, Penrose inequalities, and black hole formation

NASA Astrophysics Data System (ADS)

Jaracz, Jaroslaw S.; Khuri, Marcus A.

2018-06-01

A universal geometric inequality for bodies relating energy, size, angular momentum, and charge is naturally implied by Bekenstein's entropy bounds. We establish versions of this inequality for axisymmetric bodies satisfying appropriate energy conditions, thus lending credence to the most general form of Bekenstein's bound. Similar techniques are then used to prove a Penrose-like inequality in which the ADM energy is bounded from below in terms of horizon area, angular momentum, and charge. Lastly, new criteria for the formation of black holes is presented involving concentration of angular momentum, charge, and nonelectromagnetic matter energy.

Bound state and localization of excitation in many-body open systems

NASA Astrophysics Data System (ADS)

Cui, H. T.; Shen, H. Z.; Hou, S. C.; Yi, X. X.

2018-04-01

We study the exact bound state and time evolution for single excitations in one-dimensional X X Z spin chains within a non-Markovian reservoir. For the bound state, a common feature is the localization of single excitations, which means the spontaneous emission of excitations into the reservoir is prohibited. Exceptionally, the pseudo-bound state can be found, for which the single excitation has a finite probability of emission into the reservoir. In addition, a critical energy scale for bound states is also identified, below which only one bound state exists, and it is also the pseudo-bound state. The effect of quasirandom disorder in the spin chain is also discussed; such disorder induces the single excitation to locate at some spin sites. Furthermore, to display the effect of bound state and disorder on the preservation of quantum information, the time evolution of single excitations in spin chains is studied exactly. An interesting observation is that the excitation can stay at its initial location with high probability only when the bound state and disorder coexist. In contrast, when either one of them is absent, the information of the initial state can be erased completely or becomes mixed. This finding shows that the combination of bound state and disorder can provide an ideal mechanism for quantum memory.

Magnetic-field-induced delocalized to localized transformation in GaAs:N.

PubMed

Alberi, K; Crooker, S A; Fluegel, B; Beaton, D A; Ptak, A J; Mascarenhas, A

2013-04-12

The use of a high magnetic field (57 T) to study the formation and evolution of nitrogen (N) cluster and supercluster states in GaAs:N is demonstrated. A magnetic field is used to lift the conduction band edge and expose resonant N cluster states so that they can be directly experimentally investigated. The reduction of the exciton Bohr radius also results in the fragmentation of N supercluster states, enabling a magnetic field induced delocalized to localized transition. The application of very high magnetic fields thus presents a powerful way to probe percolation phenomena in semiconductors with bound and resonant isoelectronic cluster states.

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

Ren, Aiming; Rajashankar, Kanagalaghatta R.; Patel, Dinshaw J.

Significant advances in our understanding of RNA architecture, folding and recognition have emerged from structure-function studies on riboswitches, non-coding RNAs whose sensing domains bind small ligands and whose adjacent expression platforms contain RNA elements involved in the control of gene regulation. We now report on the ligand-bound structure of the Thermotoga petrophila fluoride riboswitch, which adopts a higher-order RNA architecture stabilized by pseudoknot and long-range reversed Watson-Crick and Hoogsteen A {sm_bullet} U pair formation. The bound fluoride ion is encapsulated within the junctional architecture, anchored in place through direct coordination to three Mg{sup 2+} ions, which in turn are octahedrallymore » coordinated to water molecules and five inwardly pointing backbone phosphates. Our structure of the fluoride riboswitch in the bound state shows how RNA can form a binding pocket selective for fluoride, while discriminating against larger halide ions. The T. petrophila fluoride riboswitch probably functions in gene regulation through a transcription termination mechanism.« less

Excitonic effects in two-dimensional semiconductors: Path integral Monte Carlo approach

DOE PAGES

Velizhanin, Kirill A.; Saxena, Avadh

2015-11-01

The most striking features of novel two-dimensional semiconductors (e.g., transition metal dichalcogenide monolayers or phosphorene) is a strong Coulomb interaction between charge carriers resulting in large excitonic effects. In particular, this leads to the formation of multicarrier bound states upon photoexcitation (e.g., excitons, trions, and biexcitons), which could remain stable at near-room temperatures and contribute significantly to the optical properties of such materials. In our work we have used the path integral Monte Carlo methodology to numerically study properties of multicarrier bound states in two-dimensional semiconductors. Specifically, we have accurately investigated and tabulated the dependence of single-exciton, trion, and biexcitonmore » binding energies on the strength of dielectric screening, including the limiting cases of very strong and very weak screening. Our results of this work are potentially useful in the analysis of experimental data and benchmarking of theoretical and computational models.« less

Scanning Tunneling Microscopy Observation of Phonon Condensate

PubMed Central

Altfeder, Igor; Voevodin, Andrey A.; Check, Michael H.; Eichfeld, Sarah M.; Robinson, Joshua A.; Balatsky, Alexander V.

2017-01-01

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formation of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature. PMID:28225066

Systematic low-energy effective field theory for magnons and holes in an antiferromagnet on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Kämpfer, F.; Bessire, B.; Wirz, M.; Hofmann, C. P.; Jiang, F.-J.; Wiese, U.-J.

2012-02-01

Based on a symmetry analysis of the microscopic Hubbard and t-J models, a systematic low-energy effective field theory is constructed for hole-doped antiferromagnets on the honeycomb lattice. In the antiferromagnetic phase, doped holes are massive due to the spontaneous breakdown of the SU(2)s symmetry, just as nucleons in Quantum Chromodynamics (QCD) pick up their mass from spontaneous chiral symmetry breaking. In the broken phase, the effective action contains a single-derivative term, similar to the Shraiman-Siggia term in the square lattice case. Interestingly, an accidental continuous spatial rotation symmetry arises at leading order. As an application of the effective field theory, we consider one-magnon exchange between two holes and the formation of two-hole bound states. As an unambiguous prediction of the effective theory, the wave function for the ground state of two holes bound by magnon exchange exhibits f-wave symmetry.

Particle physics catalysis of thermal big bang nucleosynthesis.

PubMed

Pospelov, Maxim

2007-06-08

We point out that the existence of metastable, tau>10(3) s, negatively charged electroweak-scale particles (X-) alters the predictions for lithium and other primordial elemental abundances for A>4 via the formation of bound states with nuclei during big bang nucleosynthesis. In particular, we show that the bound states of X- with helium, formed at temperatures of about T=10(8) K, lead to the catalytic enhancement of 6Li production, which is 8 orders of magnitude more efficient than the standard channel. In particle physics models where subsequent decay of X- does not lead to large nonthermal big bang nucleosynthesis effects, this directly translates to the level of sensitivity to the number density of long-lived X- particles (tau>10(5) s) relative to entropy of nX-/s less, approximately <3x10(-17), which is one of the most stringent probes of electroweak scale remnants known to date.

Coulomb bound states of strongly interacting photons

DOE PAGES

Maghrebi, M. F.; Gullans, Michael J.; Bienias, P.; ...

2015-09-16

We show that two photons coupled to Rydberg states via electromagnetically induced transparency (EIT) can interact via an effective Coulomb potential. The interaction then gives rise to a continuum of two-body bound states. Within the continuum, metastable bound states are distinguished in analogy with quasi-bound states tunneling through a potential barrier. We find multiple branches of metastable bound states whose energy spectrum is governed by the Coulomb problem, thus obtaining a photonic analogue of the hydrogen atom. These states propagate with a negative group velocity in the medium, which allows for a simple preparation and detection scheme, before they slowlymore » decay to pairs of bound Rydberg atoms. As a result, we verify the metastability and backward propagation of these Coulomb bound states with exact numerical simulations.« less

Nitrite and hydroxylamine as nitrogenase substrates: mechanistic implications for the pathway of N₂ reduction.

PubMed

Shaw, Sudipta; Lukoyanov, Dmitriy; Danyal, Karamatullah; Dean, Dennis R; Hoffman, Brian M; Seefeldt, Lance C

2014-09-10

Investigations of reduction of nitrite (NO2(-)) to ammonia (NH3) by nitrogenase indicate a limiting stoichiometry, NO2(-) + 6e(-) + 12ATP + 7H(+) → NH3 + 2H2O + 12ADP + 12Pi. Two intermediates freeze-trapped during NO2(-) turnover by nitrogenase variants and investigated by Q-band ENDOR/ESEEM are identical to states, denoted H and I, formed on the pathway of N2 reduction. The proposed NO2(-) reduction intermediate hydroxylamine (NH2OH) is a nitrogenase substrate for which the H and I reduction intermediates also can be trapped. Viewing N2 and NO2(-) reductions in light of their common reduction intermediates and of NO2(-) reduction by multiheme cytochrome c nitrite reductase (ccNIR) leads us to propose that NO2(-) reduction by nitrogenase begins with the generation of NO2H bound to a state in which the active-site FeMo-co (M) has accumulated two [e(-)/H(+)] (E2), stored as a (bridging) hydride and proton. Proton transfer to NO2H and H2O loss leaves M-[NO(+)]; transfer of the E2 hydride to the [NO(+)] directly to form HNO bound to FeMo-co is one of two alternative means for avoiding formation of a terminal M-[NO] thermodynamic "sink". The N2 and NO2(-) reduction pathways converge upon reduction of NH2NH2 and NH2OH bound states to form state H with [-NH2] bound to M. Final reduction converts H to I, with NH3 bound to M. The results presented here, combined with the parallels with ccNIR, support a N2 fixation mechanism in which liberation of the first NH3 occurs upon delivery of five [e(-)/H(+)] to N2, but a total of seven [e(-)/H(+)] to FeMo-co when obligate H2 evolution is considered, and not earlier in the reduction process.

Impact of bounded noise on the formation and instability of spiral wave in a 2D Lattice of neurons.

PubMed

Yao, Yuangen; Deng, Haiyou; Yi, Ming; Ma, Jun

2017-02-21

Spiral waves in the neocortex may provide a spatial framework to organize cortical oscillations, thus help signal communication. However, noise influences spiral wave. Many previous theoretical studies about noise mainly focus on unbounded Gaussian noise, which contradicts that a real physical quantity is always bounded. Furthermore, non-Gaussian noise is also important for dynamical behaviors of excitable media. Nevertheless, there are no results concerning the effect of bounded noise on spiral wave till now. Based on Hodgkin-Huxley neuron model subjected to bounded noise with the form of Asin[ωt + σW(t)], the influences of bounded noise on the formation and instability of spiral wave in a two-dimensional (2D) square lattice of neurons are investigated in detail by separately adjusting the intensity σ, amplitude A, and frequency f of bounded noise. It is found that the increased intensity σ can facilitate the formation of spiral wave while the increased amplitude A tends to destroy spiral wave. Furthermore, frequency of bounded noise has the effect of facilitation or inhibition on pattern synchronization. Interestingly, for the appropriate intensity, amplitude and frequency can separately induce resonance-like phenomenon.

Impact of bounded noise on the formation and instability of spiral wave in a 2D Lattice of neurons

PubMed Central

Yao, Yuangen; Deng, Haiyou; Yi, Ming; Ma, Jun

2017-01-01

Spiral waves in the neocortex may provide a spatial framework to organize cortical oscillations, thus help signal communication. However, noise influences spiral wave. Many previous theoretical studies about noise mainly focus on unbounded Gaussian noise, which contradicts that a real physical quantity is always bounded. Furthermore, non-Gaussian noise is also important for dynamical behaviors of excitable media. Nevertheless, there are no results concerning the effect of bounded noise on spiral wave till now. Based on Hodgkin-Huxley neuron model subjected to bounded noise with the form of Asin[ωt + σW(t)], the influences of bounded noise on the formation and instability of spiral wave in a two-dimensional (2D) square lattice of neurons are investigated in detail by separately adjusting the intensity σ, amplitude A, and frequency f of bounded noise. It is found that the increased intensity σ can facilitate the formation of spiral wave while the increased amplitude A tends to destroy spiral wave. Furthermore, frequency of bounded noise has the effect of facilitation or inhibition on pattern synchronization. Interestingly, for the appropriate intensity, amplitude and frequency can separately induce resonance-like phenomenon. PMID:28220877

Impact of bounded noise on the formation and instability of spiral wave in a 2D Lattice of neurons

NASA Astrophysics Data System (ADS)

Yao, Yuangen; Deng, Haiyou; Yi, Ming; Ma, Jun

2017-02-01

Spiral waves in the neocortex may provide a spatial framework to organize cortical oscillations, thus help signal communication. However, noise influences spiral wave. Many previous theoretical studies about noise mainly focus on unbounded Gaussian noise, which contradicts that a real physical quantity is always bounded. Furthermore, non-Gaussian noise is also important for dynamical behaviors of excitable media. Nevertheless, there are no results concerning the effect of bounded noise on spiral wave till now. Based on Hodgkin-Huxley neuron model subjected to bounded noise with the form of Asin[ωt + σW(t)], the influences of bounded noise on the formation and instability of spiral wave in a two-dimensional (2D) square lattice of neurons are investigated in detail by separately adjusting the intensity σ, amplitude A, and frequency f of bounded noise. It is found that the increased intensity σ can facilitate the formation of spiral wave while the increased amplitude A tends to destroy spiral wave. Furthermore, frequency of bounded noise has the effect of facilitation or inhibition on pattern synchronization. Interestingly, for the appropriate intensity, amplitude and frequency can separately induce resonance-like phenomenon.

Dynamics of dipole- and valence bound anions in iodide-adenine binary complexes: A time-resolved photoelectron imaging and quantum mechanical investigation

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

Stephansen, Anne B.; King, Sarah B.; Li, Wei-Li

2015-09-14

Dipole bound (DB) and valence bound (VB) anions of binary iodide-adenine complexes have been studied using one-color and time-resolved photoelectron imaging at excitation energies near the vertical detachment energy. The experiments are complemented by quantum chemical calculations. One-color spectra show evidence for two adenine tautomers, the canonical, biologically relevant A9 tautomer and the A3 tautomer. In the UV-pump/IR-probe time-resolved experiments, transient adenine anions can be formed by electron transfer from the iodide. These experiments show signals from both DB and VB states of adenine anions formed on femto- and picosecond time scales, respectively. Analysis of the spectra and comparison withmore » calculations suggest that while both the A9 and A3 tautomers contribute to the DB signal, only the DB state of the A3 tautomer undergoes a transition to the VB anion. The VB anion of A9 is higher in energy than both the DB anion and the neutral, and the VB anion is therefore not accessible through the DB state. Experimental evidence of the metastable A9 VB anion is instead observed as a shape resonance in the one-color photoelectron spectra, as a result of UV absorption by A9 and subsequent electron transfer from iodide into the empty π-orbital. In contrast, the iodide-A3 complex constitutes an excellent example of how DB states can act as doorway state for VB anion formation when the VB state is energetically available.« less

Initial Stage of Aerosol Formation from Oversaturated Vapors

NASA Astrophysics Data System (ADS)

Lushnikov, A. A.; Zagainov, V. A.; Lyubovtseva, Yu. S.

2018-03-01

The formation of aerosol particles from oversaturated vapor was considered assuming that the stable nuclei of the new phase contain two (dimers) or three (trimers) condensing vapor molecules. Exact expressions were derived and analyzed for the partition functions of the dimer and trimer suspended in a carrier gas for the rectangular well and repulsive core intermolecular potentials. The equilibrium properties of these clusters and the nucleation rate of aerosol particles were discussed. The bound states of clusters were introduced using a limitation on their total energy: molecular clusters with a negative total energy were considered to exclude configurations with noninteracting fragments.

Enzyme-Mediated Conversion of Flavin Adenine Dinucleotide (FAD) to 8-Formyl FAD in Formate Oxidase Results in a Modified Cofactor with Enhanced Catalytic Properties.

PubMed

Robbins, John M; Souffrant, Michael G; Hamelberg, Donald; Gadda, Giovanni; Bommarius, Andreas S

2017-07-25

Flavins, including flavin adenine dinucleotide (FAD), are fundamental catalytic cofactors that are responsible for the redox functionality of a diverse set of proteins. Alternatively, modified flavin analogues are rarely found in nature as their incorporation typically results in inactivation of flavoproteins, thus leading to the disruption of important cellular pathways. Here, we report that the fungal flavoenzyme formate oxidase (FOX) catalyzes the slow conversion of noncovalently bound FAD to 8-formyl FAD and that this conversion results in a nearly 10-fold increase in formate oxidase activity. Although the presence of an enzyme-bound 8-formyl FMN has been reported previously as a result of site-directed mutagenesis studies of lactate oxidase, FOX is the first reported case of 8-formyl FAD in a wild-type enzyme. Therefore, the formation of the 8-formyl FAD cofactor in formate oxidase was investigated using steady-state kinetics, site-directed mutagenesis, ultraviolet-visible, circular dichroism, and fluorescence spectroscopy, liquid chromatography with mass spectrometry, and computational analysis. Surprisingly, the results from these studies indicate not only that 8-formyl FAD forms spontaneously and results in the active form of FOX but also that its autocatalytic formation is dependent on a nearby arginine residue, R87. Thus, this work describes a new enzyme cofactor and provides insight into the little-understood mechanism of enzyme-mediated 8α-flavin modifications.

Collective aspects of singlet fission in molecular crystals

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

Teichen, Paul E.; Eaves, Joel D., E-mail: joel.eaves@colorado.edu

2015-07-28

We present a model to describe collective features of singlet fission in molecular crystals and analyze it using many-body theory. The model we develop allows excitonic states to delocalize over several chromophores which is consistent with the character of the excited states in many molecular crystals, such as the acenes, where singlet fission occurs. As singlet states become more delocalized and triplet states more localized, the rate of singlet fission increases. We also determine the conditions under which the two triplets resulting from fission are correlated. Using the Bethe Ansatz and an entanglement measure for indistinguishable bipartite systems, we calculatemore » the triplet-triplet entanglement as a function of the biexciton interaction strength. The biexciton interaction can produce bound biexciton states and provides a source of entanglement between the two triplets even when the triplets are spatially well separated. Significant entanglement between the triplet pair occurs well below the threshold for bound pair formation. Our results paint a dynamical picture that helps to explain why fission has been observed to be more efficient in molecular crystals than in their covalent dimer analogues and have consequences for photovoltaic efficiency models that assume that the two triplets can be extracted independently.« less

Tidal dwarf galaxies in cosmological simulations

NASA Astrophysics Data System (ADS)

Ploeckinger, Sylvia; Sharma, Kuldeep; Schaye, Joop; Crain, Robert A.; Schaller, Matthieu; Barber, Christopher

2018-02-01

The formation and evolution of gravitationally bound, star forming substructures in tidal tails of interacting galaxies, called tidal dwarf galaxies (TDG), has been studied, until now, only in idealized simulations of individual pairs of interacting galaxies for pre-determined orbits, mass ratios and gas fractions. Here, we present the first identification of TDG candidates in fully cosmological simulations, specifically the high-resolution simulations of the EAGLE suite. The finite resolution of the simulation limits their ability to predict the exact formation rate and survival time-scale of TDGs, but we show that gravitationally bound baryonic structures in tidal arms already form in current state-of-the-art cosmological simulations. In this case, the orbital parameter, disc orientations as well as stellar and gas masses and the specific angular momentum of the TDG forming galaxies are a direct consequence of cosmic structure formation. We identify TDG candidates in a wide range of environments, such as multiple galaxy mergers, clumpy high-redshift (up to z = 2) galaxies, high-speed encounters and tidal interactions with gas-poor galaxies. We present selection methods, the properties of the identified TDG candidates and a road map for more quantitative analyses using future high-resolution simulations.

On decentralized adaptive full-order sliding mode control of multiple UAVs.

PubMed

Xiang, Xianbo; Liu, Chao; Su, Housheng; Zhang, Qin

2017-11-01

In this study, a novel decentralized adaptive full-order sliding mode control framework is proposed for the robust synchronized formation motion of multiple unmanned aerial vehicles (UAVs) subject to system uncertainty. First, a full-order sliding mode surface in a decentralized manner is designed to incorporate both the individual position tracking error and the synchronized formation error while the UAV group is engaged in building a certain desired geometric pattern in three dimensional space. Second, a decentralized virtual plant controller is constructed which allows the embedded low-pass filter to attain the chattering free property of the sliding mode controller. In addition, robust adaptive technique is integrated in the decentralized chattering free sliding control design in order to handle unknown bounded uncertainties, without requirements for assuming a priori knowledge of bounds on the system uncertainties as stated in conventional chattering free control methods. Subsequently, system robustness as well as stability of the decentralized full-order sliding mode control of multiple UAVs is synthesized. Numerical simulation results illustrate the effectiveness of the proposed control framework to achieve robust 3D formation flight of the multi-UAV system. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Singularity in the positive Hall coeffcient near pre-onset temperatures in high-Tc superconductors

NASA Astrophysics Data System (ADS)

Vezzoli, G. C.; Chen, M. F.; Craver, F.; Moon, B. M.; Safari, A.; Burke, T.; Stanley, W.

1990-10-01

Hall measurements using continuous extremely slow cooling and reheating rates as well as employing eqiulibrium point-by-point conventional techniques reveals a clear anomally in RH at pre-onset temperatures near Tc in polycrystalline samples Y1Ba2Cu3O7 and Bi2Sr2Ca2Cu3O10. The anomaly has the appearance of a singularity of Dirac-delta function which parallels earlier work on La1-xSrxCuO4. Recent single crystal work on the Bi-containing high-Tc superconductor is in accord with a clearcut anomaly. The singularity is tentatively interpreted to be associated (upon cooling) with initially the removal of positive holes from the hopping conduction system of the normal state such as from the increased concentration of bound virtual excitons due to increased exciton and hole lifetimes at low temperature. Subsequently the formation of Cooper pairs by mediation from these centers (bound-holes) and/or bound excitons) may cause an ionization of these bound virtual excitons thereby re-introducing holes and electrons into the conduction system at Tc.

Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions.

PubMed

Casolo, Simone; Martinazzo, Rocco; Bonfanti, Matteo; Tantardini, Gian Franco

2009-12-31

Eley-Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gas-phase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3x smaller than those for physisorbed ones. In particular, we find that H(2) formation cross sections out of chemically bound species decrease steadily when the temperature drops below approximately 1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model.

Iron-sulfur Proteins Are the Major Source of Protein-bound Dinitrosyl Iron Complexes Formed in Escherichia coli Cells under Nitric Oxide Stress

PubMed Central

Landry, Aaron P.; Duan, Xuewu; Huang, Hao; Ding, Huangen

2011-01-01

Protein-bound dinitrosyl iron complexes (DNICs) have been observed in prokaryotic and eukaryotic cells under nitric oxide (NO) stress. The identity of proteins that bind DNICs, however, still remains elusive. Here we demonstrate that iron-sulfur proteins are the major source of protein-bound DNICs formed in Escherichia coli cells under NO stress. Expression of recombinant iron-sulfur proteins, but not the proteins without iron-sulfur clusters, almost doubles the amount of protein-bound DNICs formed in E. coli cells after NO exposure. Purification of recombinant proteins from the NO-exposed E. coli cells further confirms that iron-sulfur proteins, but not the proteins without iron-sulfur clusters, are modified forming protein-bound DINCs. Deletion of the iron-sulfur cluster assembly proteins IscA and SufA to block the [4Fe-4S] cluster biogenesis in E. coli cells largely eliminates the NO-mediated formation of protein-bound DNICs, suggesting that iron-sulfur clusters are mainly responsible for the NO-mediated formation of protein-bound DNICs in cells. Furthermore, depletion of “chelatable iron pool” in the wild-type E. coli cells effectively removes iron-sulfur clusters from proteins and concomitantly diminishes the NO-mediated formation of protein-bound DNICs, indicating that iron-sulfur clusters in proteins constitute at least part of “chelatable iron pool” in cells. PMID:21420489

Actinide Isotope Ratios Measured by Resonance Ionization Mass Spectrometry: Optimization of Ionization Schemes and Demonstration Using Nuclear Fallout

DTIC Science & Technology

2017-12-01

Massive particles arrive later than lighter particles. The uncertainty in the time of the ions formation and the distance travelled results in the...response, including the time for reviewing instruction, searching existing data sources, gathering and maintaining the data needed, and completing and...9 2. The Time -Dependent Schrödinger Equation ............................12 3. Stimulated Excitation to Bound States

Topological Defects in Topological Insulators and Bound States at Topological Superconductor Vortices

PubMed Central

Parente, Vincenzo; Campagnano, Gabriele; Giuliano, Domenico; Tagliacozzo, Arturo; Guinea, Francisco

2014-01-01

The scattering of Dirac electrons by topological defects could be one of the most relevant sources of resistance in graphene and at the boundary surfaces of a three-dimensional topological insulator (3D TI). In the long wavelength, continuous limit of the Dirac equation, the topological defect can be described as a distortion of the metric in curved space, which can be accounted for by a rotation of the Gamma matrices and by a spin connection inherited with the curvature. These features modify the scattering properties of the carriers. We discuss the self-energy of defect formation with this approach and the electron cross-section for intra-valley scattering at an edge dislocation in graphene, including corrections coming from the local stress. The cross-section contribution to the resistivity, ρ, is derived within the Boltzmann theory of transport. On the same lines, we discuss the scattering of a screw dislocation in a two-band 3D TI, like Bi1−xSbx, and we present the analytical simplified form of the wavefunction for gapless helical states bound at the defect. When a 3D TI is sandwiched between two even-parity superconductors, Dirac boundary states acquire superconductive correlations by proximity. In the presence of a magnetic vortex piercing the heterostructure, two Majorana states are localized at the two interfaces and bound to the vortex core. They have a half integer total angular momentum each, to match with the unitary orbital angular momentum of the vortex charge. PMID:28788537

Topological Defects in Topological Insulators and Bound States at Topological Superconductor Vortices.

PubMed

Parente, Vincenzo; Campagnano, Gabriele; Giuliano, Domenico; Tagliacozzo, Arturo; Guinea, Francisco

2014-03-04

The scattering of Dirac electrons by topological defects could be one of the most relevant sources of resistance in graphene and at the boundary surfaces of a three-dimensional topological insulator (3D TI). In the long wavelength, continuous limit of the Dirac equation, the topological defect can be described as a distortion of the metric in curved space, which can be accounted for by a rotation of the Gamma matrices and by a spin connection inherited with the curvature. These features modify the scattering properties of the carriers. We discuss the self-energy of defect formation with this approach and the electron cross-section for intra-valley scattering at an edge dislocation in graphene, including corrections coming from the local stress. The cross-section contribution to the resistivity, ρ, is derived within the Boltzmann theory of transport. On the same lines, we discuss the scattering of a screw dislocation in a two-band 3D TI, like Bi 1-x Sb x , and we present the analytical simplified form of the wavefunction for gapless helical states bound at the defect. When a 3D TI is sandwiched between two even-parity superconductors, Dirac boundary states acquire superconductive correlations by proximity. In the presence of a magnetic vortex piercing the heterostructure, two Majorana states are localized at the two interfaces and bound to the vortex core. They have a half integer total angular momentum each, to match with the unitary orbital angular momentum of the vortex charge.

Silica-coated gold nanorods as saturable absorber for bound-state pulse generation in a fiber laser with near-zero dispersion

NASA Astrophysics Data System (ADS)

Wang, Xude; Luo, Aiping; Luo, Zhichao; Liu, Meng; Zou, Feng; Zhu, Yanfang; Xue, Jianping; Xu, Wencheng

2017-11-01

We presented a bound-state operation in a fiber laser with near-zero anomalous dispersion based on a silica-coated gold nanorods (GNRs@SiO2) saturable absorber (SA). Using a balanced twin detector measurement technique, the modulation depth and nonsaturable loss of the GNRs@SiO2 SA were measured to be approximately 3.5% and 39.3%, respectively. By virtue of the highly nonlinear effect of the GNRs@SiO2 SA, the bound-state pulses could be easily observed. Besides the lower-order bound-state pulses with two, three, and four solitons, the higher-order bound states with up to 12 solitons were also obtained in the laser cavity. The pulse profiles of the higher-order bound states were further reconstructed theoretically. The experimental results would give further insight towards understanding the complex nonlinear dynamics of bound-state pulses in fiber lasers.

A Proteomic View at the Biochemistry of Syntrophic Butyrate Oxidation in Syntrophomonas wolfei

PubMed Central

Schmidt, Alexander; Müller, Nicolai; Schink, Bernhard; Schleheck, David

2013-01-01

In syntrophic conversion of butyrate to methane and CO2, butyrate is oxidized to acetate by secondary fermenting bacteria such as Syntrophomonas wolfei in close cooperation with methanogenic partner organisms, e.g., Methanospirillum hungatei. This process involves an energetically unfavourable shift of electrons from the level of butyryl-CoA oxidation to the substantially lower redox potential of proton and/or CO2 reduction, in order to transfer these electrons to the methanogenic partner via hydrogen and/or formate. In the present study, all prominent membrane-bound and soluble proteins expressed in S. wolfei specifically during syntrophic growth with butyrate, in comparison to pure-culture growth with crotonate, were examined by one- and two-dimensional gel electrophoresis, and identified by peptide fingerprinting-mass spectrometry. A membrane-bound, externally oriented, quinone-linked formate dehydrogenase complex was expressed at high level specifically during syntrophic butyrate oxidation, comprising a selenocystein-linked catalytic subunit with a membrane-translocation pathway signal (TAT), a membrane-bound iron-sulfur subunit, and a membrane-bound cytochrome. Soluble hydrogenases were expressed at high levels specifically during growth with crotonate. The results were confirmed by native protein gel electrophoresis, by formate dehydrogenase and hydrogenase-activity staining, and by analysis of formate dehydrogenase and hydrogenase activities in intact cells and cell extracts. Furthermore, constitutive expression of a membrane-bound, internally oriented iron-sulfur oxidoreductase (DUF224) was confirmed, together with expression of soluble electron-transfer flavoproteins (EtfAB) and two previously identified butyryl-CoA dehydrogenases. Our findings allow to depict an electron flow scheme for syntrophic butyrate oxidation in S. wolfei. Electrons derived from butyryl-CoA are transferred through a membrane-bound EtfAB:quinone oxidoreductase (DUF224) to a menaquinone cycle and further via a b-type cytochrome to an externally oriented formate dehydrogenase. Hence, an ATP hydrolysis-driven proton-motive force across the cytoplasmatic membrane would provide the energy input for the electron potential shift necessary for formate formation. PMID:23468890

High Throughput Synthesis of 2,3,6-Trisubstituted-5,6-Dihydroimidazo[2,1-b]thiazole Derivatives

PubMed Central

Li, Yangmei; Giulianotti, Marc; Houghten, Richard A.

2011-01-01

A facile approach to the synthesis of 2,3,6-trisubstituted-5,6-dihydroimidazo[2,1-b]thiazole was reported. A resin bound cyclic thiourea was formed by the treatment of a resin bound diamine with 1,1′-thiocarbonyldiimidazole, and then reacted with a α-haloketone to generate a resin bound isothiourea. HF treatment of the resin bound isothiourea resulted in the cleavage of the product and simultaneous formation of an enamine bond. This led to the formation of the 2,3,6-trisubstituted-5,6-dihydroimidazo[2,1-b]thiazole in high yield and purity. PMID:21461055

High Throughput Synthesis of 2,3,6-Trisubstituted-5,6-Dihydroimidazo[2,1-b]thiazole Derivatives.

PubMed

Li, Yangmei; Giulianotti, Marc; Houghten, Richard A

2011-02-09

A facile approach to the synthesis of 2,3,6-trisubstituted-5,6-dihydroimidazo[2,1-b]thiazole was reported. A resin bound cyclic thiourea was formed by the treatment of a resin bound diamine with 1,1'-thiocarbonyldiimidazole, and then reacted with a α-haloketone to generate a resin bound isothiourea. HF treatment of the resin bound isothiourea resulted in the cleavage of the product and simultaneous formation of an enamine bond. This led to the formation of the 2,3,6-trisubstituted-5,6-dihydroimidazo[2,1-b]thiazole in high yield and purity.

Transmembrane Pores Formed by Human Antimicrobial Peptide LL-37

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

Qian, Shuo

Human LL-37 is a multifunctional cathelicidin peptide that has shown a wide spectrum of antimicrobial activity by permeabilizing microbial membranes similar to other antimicrobial peptides; however, its molecular mechanism has not been clarified. Two independent experiments revealed LL-37 bound to membranes in the {alpha}-helical form with the axis lying in the plane of membrane. This led to the conclusion that membrane permeabilization by LL-37 is a nonpore carpet-like mechanism of action. Here we report the detection of transmembrane pores induced by LL-37. The pore formation coincided with LL-37 helices aligning approximately normal to the plane of the membrane. We observedmore » an unusual phenomenon of LL-37 embedded in stacked membranes, which are commonly used in peptide orientation studies. The membrane-bound LL-37 was found in the normal orientation only when the membrane spacing in the multilayers exceeded its fully hydrated value. This was achieved by swelling the stacked membranes with excessive water to a swollen state. The transmembrane pores were detected and investigated in swollen states by means of oriented circular dichroism, neutron in-plane scattering, and x-ray lamellar diffraction. The results are consistent with the effect of LL-37 on giant unilamellar vesicles. The detected pores had a water channel of radius 2333 {angstrom}. The molecular mechanism of pore formation by LL-37 is consistent with the two-state model exhibited by magainin and other small pore-forming peptides. The discovery that peptide-membrane interactions in swollen states are different from those in less hydrated states may have implications for other large membrane-active peptides and proteins studied in stacked membranes.« less

Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

DOE PAGES

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.; ...

2018-01-11

For this study, magnetic neutron scattering data for Sm (SmB 6, Sm(Y)S) and Eu (EuCu 2Si 2- x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle ofmore » the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.« less

Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

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

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.

For this study, magnetic neutron scattering data for Sm (SmB 6, Sm(Y)S) and Eu (EuCu 2Si 2- x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle ofmore » the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.« less

Prospect of Bioflavonoid Fisetin as a Quadruplex DNA Ligand: A Biophysical Approach

PubMed Central

Sengupta, Bidisha; Pahari, Biswapathik; Blackmon, Laura; Sengupta, Pradeep K.

2013-01-01

Quadruplex (G4) forming sequences in telomeric DNA and c-myc promoter regions of human DNA are associated with tumorogenesis. Ligands that can facilitate or stabilize the formation and increase the stabilization of G4 can prevent tumor cell proliferation and have been regarded as potential anti-cancer drugs. In the present study, steady state and time-resolved fluorescence measurements provide important structural and dynamical insights into the free and bound states of the therapeutically potent plant flavonoid fisetin (3,3′,4′,7-tetrahydroxyflavone) in a G4 DNA matrix. The excited state intra-molecular proton transfer (ESPT) of fisetin plays an important role in observing and understanding the binding of fisetin with the G4 DNA. Differential absorption spectra, thermal melting, and circular dichroism spectroscopic studies provide evidences for the formation of G4 DNA and size exclusion chromatography (SEC) proves the binding and 1∶1 stoichiometry of fisetin in the DNA matrix. Comparative analysis of binding in the presence of EtBr proves that fisetin favors binding at the face of the G-quartet, mostly along the diagonal loop. Time resolved fluorescence anisotropy decay analysis indicates the increase in the restrictions in motion from the free to bound fisetin. We have also investigated the fingerprints of the binding of fisetin in the antiparallel quadruplex using Raman spectroscopy. Preliminary results indicate fisetin to be a prospective candidate as a G4 ligand. PMID:23785423

Universal bounds on charged states in 2d CFT and 3d gravity

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

Benjamin, Nathan; Dyer, Ethan; Fitzpatrick, A. Liam

2016-08-04

We derive an explicit bound on the dimension of the lightest charged state in two dimensional conformal field theories with a global abelian symmetry. We find that the bound scales with c and provide examples that parametrically saturate this bound. We also prove that any such theory must contain a state with charge-to-mass ratio above a minimal lower bound. As a result, we comment on the implications for charged states in three dimensional theories of gravity.

Many-body interferometry of magnetic polaron dynamics

NASA Astrophysics Data System (ADS)

Ashida, Yuto; Schmidt, Richard; Tarruell, Leticia; Demler, Eugene

2018-02-01

The physics of quantum impurities coupled to a many-body environment is among the most important paradigms of condensed-matter physics. In particular, the formation of polarons, quasiparticles dressed by the polarization cloud, is key to the understanding of transport, optical response, and induced interactions in a variety of materials. Despite recent remarkable developments in ultracold atoms and solid-state materials, the direct measurement of their ultimate building block, the polaron cloud, has remained a fundamental challenge. We propose and analyze a platform to probe time-resolved dynamics of polaron-cloud formation with an interferometric protocol. We consider an impurity atom immersed in a two-component Bose-Einstein condensate where the impurity generates spin-wave excitations that can be directly measured by the Ramsey interference of surrounding atoms. The dressing by spin waves leads to the formation of magnetic polarons and reveals a unique interplay between few- and many-body physics that is signified by single- and multi-frequency oscillatory dynamics corresponding to the formation of many-body bound states. Finally, we discuss concrete experimental implementations in ultracold atoms.

Photon-assisted tunneling through a topological superconductor with Majorana bound states

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

Tang, Han-Zhao; Zhang, Ying-Tao, E-mail: zhangyt@mail.hebtu.edu.cn; Liu, Jian-Jun, E-mail: liujj@mail.hebtu.edu.cn

Employing the Keldysh Nonequilibrium Green’s function method, we investigate time-dependent transport through a topological superconductor with Majorana bound states in the presence of a high frequency microwave field. It is found that Majorana bound states driven by photon-assisted tunneling can absorb(emit) photons and the resulting photon-assisted tunneling side band peaks can split the Majorana bound state that then appears at non-zero bias. This splitting breaks from the current opinion that Majorana bound states appear only at zero bias and thus provides a new experimental method for detecting Majorana bound states in the Non-zero-energy mode. We not only demonstrate that themore » photon-assisted tunneling side band peaks are due to Non-zero-energy Majorana bound states, but also that the height of the photon-assisted tunneling side band peaks is related to the intensity of the microwave field. It is further shown that the time-varying conductance induced by the Majorana bound states shows negative values for a certain period of time, which corresponds to a manifestation of the phase coherent time-varying behavior in mesoscopic systems.« less

Formation of mercury sulfide from Hg(II)−thiolate complexes in natural organic matter

USGS Publications Warehouse

Alain Manceau,; Cyprien Lemouchi,; Mironel Enescu,; Anne-Claire Gaillot,; Martine Lanson,; Valerie Magnin,; Pieter Glatzel,; Poulin, Brett; Ryan, Joseph N.; Aiken, George R.; Isabelle Gautier-Lunea,; Kathryn L. Nagy,

2015-01-01

Methylmercury is the environmental form of neurotoxic mercury that is biomagnified in the food chain. Methylation rates are reduced when the metal is sequestered in crystalline mercury sulfides or bound to thiol groups in macromolecular natural organic matter. Mercury sulfide minerals are known to nucleate in anoxic zones, by reaction of the thiol-bound mercury with biogenic sulfide, but not in oxic environments. We present experimental evidence that mercury sulfide forms from thiol-bound mercury alone in aqueous dark systems in contact with air. The maximum amount of nanoparticulate mercury sulfide relative to thiol-bound mercury obtained by reacting dissolved mercury and soil organic matter matches that detected in the organic horizon of a contaminated soil situated downstream from Oak Ridge, TN, in the United States. The nearly identical ratios of the two forms of mercury in field and experimental systems suggest a common reaction mechanism for nucleating the mineral. We identified a chemical reaction mechanism that is thermodynamically favorable in which thiol-bound mercury polymerizes to mercury–sulfur clusters. The clusters form by elimination of sulfur from the thiol complexes via breaking of mercury–sulfur bonds as in an alkylation reaction. Addition of sulfide is not required. This nucleation mechanism provides one explanation for how mercury may be immobilized, and eventually sequestered, in oxygenated surface environments.

Not all stars form in clusters - measuring the kinematics of OB associations with Gaia

NASA Astrophysics Data System (ADS)

Ward, Jacob L.; Kruijssen, J. M. Diederik

2018-04-01

It is often stated that star clusters are the fundamental units of star formation and that most (if not all) stars form in dense stellar clusters. In this monolithic formation scenario, low-density OB associations are formed from the expansion of gravitationally bound clusters following gas expulsion due to stellar feedback. N-body simulations of this process show that OB associations formed this way retain signs of expansion and elevated radial anisotropy over tens of Myr. However, recent theoretical and observational studies suggest that star formation is a hierarchical process, following the fractal nature of natal molecular clouds and allowing the formation of large-scale associations in situ. We distinguish between these two scenarios by characterizing the kinematics of OB associations using the Tycho-Gaia Astrometric Solution catalogue. To this end, we quantify four key kinematic diagnostics: the number ratio of stars with positive radial velocities to those with negative radial velocities, the median radial velocity, the median radial velocity normalized by the tangential velocity, and the radial anisotropy parameter. Each quantity presents a useful diagnostic of whether the association was more compact in the past. We compare these diagnostics to models representing random motion and the expanding products of monolithic cluster formation. None of these diagnostics show evidence of expansion, either from a single cluster or multiple clusters, and the observed kinematics are better represented by a random velocity distribution. This result favours the hierarchical star formation model in which a minority of stars forms in bound clusters and large-scale, hierarchically structured associations are formed in situ.

Fluoride ion encapsulation by Mg2+ and phosphates in a fluoride riboswitch

PubMed Central

Ren, Aiming; Rajashankar, Kanagalaghatta R.; Patel, Dinshaw J.

2012-01-01

Significant advances in our understanding of RNA architecture, folding and recognition have emerged from structure-function studies on riboswicthes, non-coding RNAs whose sensing domains bind small ligands and whose adjacent expression platforms contain RNA elements involved in the control of gene regulation. We now report on the ligand-bound structure of the Thermotoga petrophila fluoride riboswitch, which adopts a higher-order RNA architecture stabilized by pseudoknot and long-range reversed Watson-Crick and Hoogsteen A•U pair formation. The bound fluoride ion is encapsulated within the junctional architecture, anchored in place through direct coordination to three Mg2+ ions, which in turn are octahedrally coordinated to waters and five inwardly-pointing backbone phosphates. Our structure of the fluoride riboswitch in the bound state defines how RNA can form a binding pocket selective for fluoride, while discriminating against larger halide ions. The T. petrophila fluoride riboswitch most likely functions in gene regulation through a transcription termination mechanism. PMID:22678284

Stable and 'bounded excursion' gravastars, and black holes in Einstein's theory of gravity

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

Rocha, P; Da Silva, M F A; Wang, Anzhong

2008-11-15

Dynamical models of prototype gravastars are constructed and studied. The models are the Visser-Wiltshire three-layer gravastars, in which an infinitely thin spherical shell of a perfect fluid with the equation of state p = (1-{gamma}){sigma} divides the whole spacetime into two regions, where the internal region is de Sitter, and the external one is Schwarzschild. When {gamma}<1 and {Lambda}{ne}0, it is found that in some cases the models represent stable gravastars, and in some cases they represent 'bounded excursion' stable gravastars, where the thin shell is oscillating between two finite radii, while in some other cases they collapse until themore » formation of black holes occurs. However, when {gamma}{>=}1, even with {Lambda}{ne}0, only black holes are found. In the phase space, the region for both stable gravastars and 'bounded excursion' gravastars is very small in comparison to that for black holes, although it is not completely empty.« less

Evolution of superclusters and delocalized states in GaAs 1–xN x

DOE PAGES

Fluegel, B.; Alberi, K.; Beaton, D. A.; ...

2012-11-21

The evolution of individual nitrogen cluster bound states into an extended state infinite supercluster in dilute GaAs 1–xN x was probed through temperature and intensity-dependent, time-resolved and magnetophotoluminescence (PL) measurements. Samples with compositions less than 0.23% N exhibit PL behavior that is consistent with emission from the extended states of the conduction band. Near a composition of 0.23% N, a discontinuity develops between the extended state PL peak energy and the photoluminescence excitation absorption edge. The existence of dual localized/delocalized state behavior near this composition signals the formation of an N supercluster just below the conduction band edge. The infinitemore » supercluster is fully developed by 0.32% N.« less

Indirect consequences of exciplex states on the phosphorescence lifetime of phenazine-based 1,2,3-triazole luminescent probes.

PubMed

Costa, Bárbara B A; Jardim, Guilherme A M; Santos, Paloma L; Calado, Hállen D R; Monkman, Andrew P; Dias, Fernando B; da Silva Júnior, Eufrânio N; Cury, Luiz A

2017-02-01

The optical properties of phenazine derivative probe solutions involving intersystem crossing from singlet to triplet states were investigated by time resolved spectroscopy. The room temperature phosphorescence emission presented different time responses when Cd 2+ ions were bound to the probe chemical structure. The complex exciplex formation observed to occur in this case was not directly responsible for the change in the phosphorescence lifetime. This was more influenced by the new molecular conformation and modified spin-orbit coupling imposed by the binding of the Cd 2+ ions to the phenazine molecules.

Pattern selection and super-patterns in the bounded confidence model

DOE PAGES

Ben-Naim, E.; Scheel, A.

2015-10-26

We study pattern formation in the bounded confidence model of opinion dynamics. In this random process, opinion is quantified by a single variable. Two agents may interact and reach a fair compromise, but only if their difference of opinion falls below a fixed threshold. Starting from a uniform distribution of opinions with compact support, a traveling wave forms and it propagates from the domain boundary into the unstable uniform state. Consequently, the system reaches a steady state with isolated clusters that are separated by distance larger than the interaction range. These clusters form a quasi-periodic pattern where the sizes ofmore » the clusters and the separations between them are nearly constant. We obtain analytically the average separation between clusters L. Interestingly, there are also very small quasi-periodic modulations in the size of the clusters. Furthermore, the spatial periods of these modulations are a series of integers that follow from the continued-fraction representation of the irrational average separation L.« less

Pattern selection and super-patterns in the bounded confidence model

NASA Astrophysics Data System (ADS)

Ben-Naim, E.; Scheel, A.

2015-10-01

We study pattern formation in the bounded confidence model of opinion dynamics. In this random process, opinion is quantified by a single variable. Two agents may interact and reach a fair compromise, but only if their difference of opinion falls below a fixed threshold. Starting from a uniform distribution of opinions with compact support, a traveling wave forms and it propagates from the domain boundary into the unstable uniform state. Consequently, the system reaches a steady state with isolated clusters that are separated by distance larger than the interaction range. These clusters form a quasi-periodic pattern where the sizes of the clusters and the separations between them are nearly constant. We obtain analytically the average separation between clusters L. Interestingly, there are also very small quasi-periodic modulations in the size of the clusters. The spatial periods of these modulations are a series of integers that follow from the continued-fraction representation of the irrational average separation L.

Structural and dynamical properties of recombining ultracold neutral plasma

NASA Astrophysics Data System (ADS)

Tiwari, Sanat Kumar; Shaffer, Nathaniel R.; Baalrud, Scott D.

2017-10-01

An ultracold plasma (UCP) is an evolving collection of free charges and bound charges (Rydberg atoms). Over time, bound species concentration increases due to recombination. We present the structural and dynamical properties of an evolving UCP using classical molecular dynamics simulation. Coulomb collapse is avoided using a repulsive core with the attractive Coulomb potential. The repulsive core size controls the concentration of bound states, as it determines the depth of the potential well between opposite charges. We vary the repulsive core size to emulate the quasi-static state of plasma at different time during the evolution. Binary, chain and ring-like bound states are observed in the simulation carried out at different coupling strengths and repulsive core size. The effect of bound states can be seen as molecular peaks in the radial distribution function (RDF). The thermodynamic properties associated with the free charges can be analyzed from RDF by separating free from bound states. These bound states also change the dynamical properties of the plasma. The electron velocity auto-correlation displays oscillations due to the orbital motion in bound states. These bound states act like a neutral species, damping electron plasmon modes and broadening the ion acoustic mode. This work is supported by AFOSR Grant Number FA9550-16-1-0221. It used computational resources by XSEDE, which is supported by NSF Grant Number ACI-1053575.

Insight into Temperature Dependence of GTPase Activity in Human Guanylate Binding Protein-1

PubMed Central

Rahman, Safikur; Deep, Shashank; Sau, Apurba Kumar

2012-01-01

Interferon-γ induced human guanylate binding protein-1(hGBP1) belongs to a family of dynamin related large GTPases. Unlike all other GTPases, hGBP1 hydrolyzes GTP to a mixture of GDP and GMP with GMP being the major product at 37°C but GDP became significant when the hydrolysis reaction was carried out at 15°C. The hydrolysis reaction in hGBP1 is believed to involve with a number of catalytic steps. To investigate the effect of temperature in the product formation and on the different catalytic complexes of hGBP1, we carried out temperature dependent GTPase assays, mutational analysis, chemical and thermal denaturation studies. The Arrhenius plot for both GDP and GMP interestingly showed nonlinear behaviour, suggesting that the product formation from the GTP-bound enzyme complex is associated with at least more than one step. The negative activation energy for GDP formation and GTPase assay with external GDP together indicate that GDP formation occurs through the reversible dissociation of GDP-bound enzyme dimer to monomer, which further reversibly dissociates to give the product. Denaturation studies of different catalytic complexes show that unlike other complexes the free energy of GDP-bound hGBP1 decreases significantly at lower temperature. GDP formation is found to be dependent on the free energy of the GDP-bound enzyme complex. The decrease in the free energy of this complex at low temperature compared to at high is the reason for higher GDP formation at low temperature. Thermal denaturation studies also suggest that the difference in the free energy of the GTP-bound enzyme dimer compared to its monomer plays a crucial role in the product formation; higher stability favours GMP but lower favours GDP. Thus, this study provides the first thermodynamic insight into the effect of temperature in the product formation of hGBP1. PMID:22859948

Surface-confined Ullmann coupling of thiophene substituted porphyrins

NASA Astrophysics Data System (ADS)

Beggan, J. P.; Boyle, N. M.; Pryce, M. T.; Cafolla, A. A.

2015-09-01

The covalent coupling of (5,10,15,20-tetrabromothien-2-ylporphyrinato)zinc(II) (TBrThP) molecules on the Ag(111) surface has been investigated under ultra-high-vacuum conditions, using scanning tunnelling microscopy and x-ray photoelectron spectroscopy. The findings provide atomic-level insight into surface-confined Ullmann coupling of thiophene substituted porphyrins, analyzing the progression of organometallic intermediate to final coupled state. Adsorption of the TBrThP molecules on the Ag(111) surface at room temperature is found to result in the reductive dehalogenation of the bromothienyl substituents and the subsequent formation of single strand and crosslinked coordination networks. The coordinated substrate atoms bridge the proximal thienyl groups of the organometallic intermediate, while the cleaved bromine atoms are bound on the adjacent Ag(111) surface. The intermediate complex displays a thermal lability at ˜423 K that results in the dissociation of the proximal thienyl groups with the concomitant loss of the surface bound bromine. At the thermally induced dissociation of the intermediate complex the resultant thienylporphyrin derivatives covalently couple, leading to the formation of a polymeric network of thiophene linked and meso-meso fused porphyrins.

Physical and functional connection between auxilin and dynamin during endocytosis

PubMed Central

Sever, Sanja; Skoch, Jesse; Newmyer, Sherri; Ramachandran, Rajesh; Ko, David; McKee, Mary; Bouley, Richard; Ausiello, Dennis; Hyman, Bradley T; Bacskai, Brian J

2006-01-01

During clathrin-mediated endocytosis, the GTPase dynamin promotes formation of clathrin-coated vesicles, but its mode of action is unresolved. We provide evidence that a switch in three functional states of dynamin (dimers, tetramers, rings/spirals) coordinates its GTPase cycle. Dimers exhibit negative cooperativity whereas tetramers exhibit positive cooperativity with respect to GTP. Our study identifies tetramers as the kinetically most stable GTP-bound conformation of dynamin, which is required to promote further assembly into higher order structures such as rings or spirals. In addition, using fluorescence lifetime imaging microscopy, we show that interactions between dynamin and auxilin in cells are GTP-, endocytosis- and tetramer-dependent. Furthermore, we show that the cochaperone activity of auxilin is required for constriction of clathrin-coated pits, the same early step in endocytosis known to be regulated by the lifetime of dynamin:GTP. Together, our findings support the model that the GTP-bound conformation of dynamin tetramers stimulates formation of constricted coated pits at the plasma membrane by regulating the chaperone activity of hsc70/auxilin. PMID:16946707

Bound states in string nets

NASA Astrophysics Data System (ADS)

Schulz, Marc Daniel; Dusuel, Sébastien; Vidal, Julien

2016-11-01

We discuss the emergence of bound states in the low-energy spectrum of the string-net Hamiltonian in the presence of a string tension. In the ladder geometry, we show that a single bound state arises either for a finite tension or in the zero-tension limit depending on the theory considered. In the latter case, we perturbatively compute the binding energy as a function of the total quantum dimension. We also address this issue in the honeycomb lattice where the number of bound states in the topological phase depends on the total quantum dimension. Finally, the internal structure of these bound states is analyzed in the zero-tension limit.

Study of molecular N D bound states in the Bethe-Salpeter equation approach

NASA Astrophysics Data System (ADS)

Wang, Zhen-Yang; Qi, Jing-Juan; Guo, Xin-Heng; Wei, Ke-Wei

2018-05-01

We study the Λc(2595 )+ and Σc(2800 )0 states as the N D bound systems in the Bethe-Salpeter formalism in the ladder and instantaneous approximations. With the kernel induced by ρ , ω and σ exchanges, we solve the Bethe-Salpeter equations for the N D bound systems numerically and find that the bound states may exist. We assume that the observed states Λc(2595 )+ and Σc(2800 )0 are S -wave N D molecular bound states and calculate the decay widths of Λc(2595 )+→Σc0π+ and Σc(2800 )0→Λc+π-.

Proton transfer from C-6 of uridine 5'-monophosphate catalyzed by orotidine 5'-monophosphate decarboxylase: formation and stability of a vinyl carbanion intermediate and the effect of a 5-fluoro substituent.

PubMed

Tsang, Wing-Yin; Wood, B McKay; Wong, Freeman M; Wu, Weiming; Gerlt, John A; Amyes, Tina L; Richard, John P

2012-09-05

The exchange for deuterium of the C-6 protons of uridine 5'-monophosphate (UMP) and 5-fluorouridine 5'-monophosphate (F-UMP) catalyzed by yeast orotidine 5'-monophosphate decarboxylase (ScOMPDC) at pD 6.5-9.3 and 25 °C was monitored by (1)H NMR spectroscopy. Deuterium exchange proceeds by proton transfer from C-6 of the bound nucleotide to the deprotonated side chain of Lys-93 to give the enzyme-bound vinyl carbanion. The pD-rate profiles for k(cat) give turnover numbers for deuterium exchange into enzyme-bound UMP and F-UMP of 1.2 × 10(-5) and 0.041 s(-1), respectively, so that the 5-fluoro substituent results in a 3400-fold increase in the first-order rate constant for deuterium exchange. The binding of UMP and F-UMP to ScOMPDC results in 0.5 and 1.4 unit decreases, respectively, in the pK(a) of the side chain of the catalytic base Lys-93, showing that these nucleotides bind preferentially to the deprotonated enzyme. We also report the first carbon acid pK(a) values for proton transfer from C-6 of uridine (pK(CH) = 28.8) and 5-fluorouridine (pK(CH) = 25.1) in aqueous solution. The stabilizing effects of the 5-fluoro substituent on C-6 carbanion formation in solution (5 kcal/mol) and at ScOMPDC (6 kcal/mol) are similar. The binding of UMP and F-UMP to ScOMPDC results in a greater than 5 × 10(9)-fold increase in the equilibrium constant for proton transfer from C-6, so that ScOMPDC stabilizes the bound vinyl carbanions, relative to the bound nucleotides, by at least 13 kcal/mol. The pD-rate profile for k(cat)/K(m) for deuterium exchange into F-UMP gives the intrinsic second-order rate constant for exchange catalyzed by the deprotonated enzyme as 2300 M(-1) s(-1). This was used to calculate a total rate acceleration for ScOMPDC-catalyzed deuterium exchange of 3 × 10(10) M(-1), which corresponds to a transition-state stabilization for deuterium exchange of 14 kcal/mol. We conclude that a large portion of the total transition-state stabilization for the decarboxylation of orotidine 5'-monophosphate can be accounted for by stabilization of the enzyme-bound vinyl carbanion intermediate of the stepwise reaction.

Proton Transfer from C-6 of Uridine 5′-Monophosphate Catalyzed by Orotidine 5′-Monophosphate Decarboxylase: Formation and Stability of a Vinyl Carbanion Intermediate and the Effect of a 5-Fluoro Substituent

PubMed Central

Tsang, Wing-Yin; Wood, B. McKay; Wong, Freeman M.; Wu, Weiming; Gerlt, John A.; Amyes, Tina L.; Richard, John P.

2012-01-01

The exchange for deuterium of the C-6 protons of uridine 5′-monophosphate (UMP) and 5-fluorouridine 5′-monophosphate (F-UMP) catalyzed by yeast orotidine 5′-monophosphate decarboxylase (ScOMPDC) at pD 6.5 – 9.3 and 25 °C was monitored by 1H NMR spectroscopy. Deuterium exchange proceeds by proton transfer from C-6 of the bound nucleotide to the deprotonated side chain of Lys-93 to give the enzyme-bound vinyl carbanion. The pD-rate profiles for kcat give turnover numbers for deuterium exchange into enzyme-bound UMP and F-UMP of 1.2 × 10−5 and 0.041 s−1, respectively, so that the 5-fluoro substituent results in a 3400-fold increase in the first-order rate constant for deuterium exchange. The binding of UMP and F-UMP to ScOMPDC results in 0.5 and 1.4 unit decreases, respectively, in the pKa of the side chain of the catalytic base Lys-93, showing that these nucleotides bind preferentially to the deprotonated enzyme. We also report the first carbon acid pKas for proton transfer from C-6 of uridine (pKCH = 28.8) and 5-fluorouridine (pKCH = 25.1) in aqueous solution. The stabilizing effects of the 5-fluoro substituent on C-6 carbanion formation in solution (5 kcal/mol) and at ScOMPDC (6 kcal/mol) are similar. The binding of UMP and F-UMP to ScOMPDC results in a greater than 5 × 109-fold increase in the equilibrium constant for proton transfer from C-6 so that ScOMPDC stabilizes the bound vinyl carbanions, relative to the bound nucleotides, by at least 13 kcal/mol. The pD-rate profile for kcat/Km for deuterium exchange into F-UMP gives the intrinsic second-order rate constant for exchange catalyzed by the deprotonated enzyme as 2300 M−1 s−1. This was used to calculate a total rate acceleration for ScOMPDC-catalyzed deuterium exchange of 3 × 1010 M−1, which corresponds to a transition state stabilization for deuterium exchange of 14 kcal/mol. We conclude that a large portion of the total transition state stabilization for the decarboxylation of orotidine 5′-monophosphate can be accounted for by stabilization of the enzyme-bound vinyl carbanion intermediate of the stepwise reaction. PMID:22812629

Distinguishing topological Majorana bound states from trivial Andreev bound states: Proposed tests through differential tunneling conductance spectroscopy

NASA Astrophysics Data System (ADS)

Liu, Chun-Xiao; Sau, Jay D.; Das Sarma, S.

2018-06-01

Trivial Andreev bound states arising from chemical-potential variations could lead to zero-bias tunneling conductance peaks at finite magnetic field in class-D nanowires, precisely mimicking the predicted zero-bias conductance peaks arising from the topological Majorana bound states. This finding raises a serious question on the efficacy of using zero-bias tunneling conductance peaks, by themselves, as evidence supporting the existence of topological Majorana bound states in nanowires. In the current work, we provide specific experimental protocols for tunneling spectroscopy measurements to distinguish between Andreev and Majorana bound states without invoking more demanding nonlocal measurements which have not yet been successfully performed in nanowire systems. In particular, we discuss three distinct experimental schemes involving the response of the zero-bias peak to local perturbations of the tunnel barrier, the overlap of bound states from the wire ends, and, most compellingly, introducing a sharp localized potential in the wire itself to perturb the zero-bias tunneling peaks. We provide extensive numerical simulations clarifying and supporting our theoretical predictions.

Microscopic observation of magnon bound states and their dynamics.

PubMed

Fukuhara, Takeshi; Schauß, Peter; Endres, Manuel; Hild, Sebastian; Cheneau, Marc; Bloch, Immanuel; Gross, Christian

2013-10-03

The existence of bound states of elementary spin waves (magnons) in one-dimensional quantum magnets was predicted almost 80 years ago. Identifying signatures of magnon bound states has so far remained the subject of intense theoretical research, and their detection has proved challenging for experiments. Ultracold atoms offer an ideal setting in which to find such bound states by tracking the spin dynamics with single-spin and single-site resolution following a local excitation. Here we use in situ correlation measurements to observe two-magnon bound states directly in a one-dimensional Heisenberg spin chain comprising ultracold bosonic atoms in an optical lattice. We observe the quantum dynamics of free and bound magnon states through time-resolved measurements of two spin impurities. The increased effective mass of the compound magnon state results in slower spin dynamics as compared to single-magnon excitations. We also determine the decay time of bound magnons, which is probably limited by scattering on thermal fluctuations in the system. Our results provide a new way of studying fundamental properties of quantum magnets and, more generally, properties of interacting impurities in quantum many-body systems.

Importance of chlorine speciation on de novo formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans.

PubMed

Wikström, Evalena; Ryan, Shawn; Touati, Abderrahmane; Telfer, Marnie; Tabor, Dennis; Gullett, Brian K

2003-03-15

The role of chlorine speciation on de novo formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDDs/Fs) has been studied thoroughly in an entrained flow reactor during simulated waste combustion. The effects of gas-phase chlorine species such as chlorine (Cl2), hydrogen chloride (HCl), and chlorine radicals (Cl*), as well as ash-bound chlorine, on PCDD/F de novo formation were isolated for investigation. The ash-bound chlorine alone was observed to be a sufficient chlorine source for PCDD/F formation. The addition of HCl to the system did not influence the yields of the PCDDs/Fs nor the degree of chlorination due to its poor chlorinating ability. Addition of 200 ppm of Cl2 to the ash-feed system resulted in increased PCDD/F yields, especially for the octa- and hepta-chlorinated congeners. Altering the reaction temperature to enable the presence of only Cl2 to the system did not change the yields of PCDD/F compared to those when both Cl2/Cl* were present. However, comparison between ash-bound and gas-phase chlorine, the latter at a concentration typical of a realistic combustion process, revealed ash-bound chlorine to be the more important chlorine source for de novo formation of PCDD/F in a full-scale incinerator.

Bifunctionality of the thiamin diphosphate cofactor: assignment of tautomeric/ionization states of the 4′-aminopyrimidine ring when various intermediates occupy the active sites during the catalysis of yeast pyruvate decarboxylase

PubMed Central

Balakrishnan, Anand; Gao, Yuhong; Moorjani, Prerna; Nemeria, Natalia S.; Tittmann, Kai; Jordan, Frank

2012-01-01

Thiamin diphosphate (ThDP) dependent enzymes perform crucial C-C bond forming and breaking reactions in sugar and amino acid metabolism and in biosynthetic pathways via a sequence of ThDP-bound covalent intermediates. A member of this superfamily, yeast pyruvate decarboxylase (YPDC) carries out the non-oxidative decarboxylation of pyruvate and is mechanistically a simpler ThDP enzyme. YPDC variants created by substitution at the active center (D28A, E51X, E477Q) and on the substrate activation pathway (E91D and C221E) display varying activity, suggesting that they stabilize different covalent intermediates. To test the role of both rings of ThDP in YPDC catalysis (the 4′-aminopyrimidine as acid-base, and thiazolium as electrophilic covalent catalyst), we applied a combination of steady state and time-resolved circular dichroism experiments (assessing the state of ionization and tautomerization of enzyme-bound ThDP-related intermediates), and chemical quench of enzymatic reaction mixtures followed by NMR characterization of the ThDP-bound intermediates released from YPDC (assessing occupancy of active centers by these intermediates and rate-limiting steps). Results suggest that: (1) Pyruvate and analogs induce active site asymmetry in YPDC and variants. (2) The rare 1′,4′-iminopyrimidine ThDP tautomer participates in formation of ThDP-bound intermediates. (3) Propionylphosphinate also binds at the regulatory site and its binding is reflected by catalytic events at the active site 20Å away. (4) YPDC stabilizes an electrostatic model for the 4′-aminopyrimidinium ionization state, an important contribution of the protein to catalysis. The combination of tools used provides time-resolved details about individual events during ThDP catalysis; the methods are transferable to other ThDP superfamily members. PMID:22300533

Generation of bound states of pulses in a SESAM mode-locked Cr:ZnSe laser

NASA Astrophysics Data System (ADS)

Bu, Xiangbao; Shi, Yuhang; Xu, Jia; Li, Huijuan; Wang, Pu

2018-06-01

We report on the generation of bound states of pulses in a SESAM mode-locked Cr:ZnSe laser around 2415 nm. A thulium-doped double-clad fiber laser at 1908 nm was used as the pump source. Bound states with various pulse separations at different dispersion regimes were obtained. Especially, in the anomalous dispersion regime, vibrating bound state of solitons exhibiting an evolving phase was obtained.

Bound entangled states with a private key and their classical counterpart.

PubMed

Ozols, Maris; Smith, Graeme; Smolin, John A

2014-03-21

Entanglement is a fundamental resource for quantum information processing. In its pure form, it allows quantum teleportation and sharing classical secrets. Realistic quantum states are noisy and their usefulness is only partially understood. Bound-entangled states are central to this question--they have no distillable entanglement, yet sometimes still have a private classical key. We present a construction of bound-entangled states with a private key based on classical probability distributions. From this emerge states possessing a new classical analogue of bound entanglement, distinct from the long-sought bound information. We also find states of smaller dimensions and higher key rates than previously known. Our construction has implications for classical cryptography: we show that existing protocols are insufficient for extracting private key from our distributions due to their "bound-entangled" nature. We propose a simple extension of existing protocols that can extract a key from them.

What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?

PubMed

Terrett, Richard; Petrie, Simon; Pace, Ron J; Stranger, Robert

2014-03-25

A density functional study of the Sr-substituted photosystem II water oxidising complex demonstrates that its recent X-ray crystal structure is consistent with a (Mn(III))4 oxidation state pattern, and with a Sr-bound hydroxide ion. The Sr-water-hydroxide interactions rationalize differences in the exchange rates of substrate water and kinetics of dioxygen bond formation relative to the Ca-containing structure.

77 FR 31830 - Opportunity for Designation in the West Sacramento, CA; Frankfort, IN; Indianapolis, IN; and...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-30

... eastern California State line; Bounded on the East by the eastern California State line south to the... lines west to the western California State line; and Bounded on the West by the western California State...; Bounded on the East by the eastern Fulton County line south to State Route 19; State Route 19 south to...

A High-Throughput Assay for Rho Guanine Nucleotide Exchange Factors Based on the Transcreener GDP Assay.

PubMed

Reichman, Melvin; Schabdach, Amanda; Kumar, Meera; Zielinski, Tom; Donover, Preston S; Laury-Kleintop, Lisa D; Lowery, Robert G

2015-12-01

Ras homologous (Rho) family GTPases act as molecular switches controlling cell growth, movement, and gene expression by cycling between inactive guanosine diphosphate (GDP)- and active guanosine triphosphate (GTP)-bound conformations. Guanine nucleotide exchange factors (GEFs) positively regulate Rho GTPases by accelerating GDP dissociation to allow formation of the active, GTP-bound complex. Rho proteins are directly involved in cancer pathways, especially cell migration and invasion, and inhibiting GEFs holds potential as a therapeutic strategy to diminish Rho-dependent oncogenesis. Methods for measuring GEF activity suitable for high-throughput screening (HTS) are limited. We developed a simple, generic biochemical assay method for measuring GEF activity based on the fact that GDP dissociation is generally the rate-limiting step in the Rho GTPase catalytic cycle, and thus addition of a GEF causes an increase in steady-state GTPase activity. We used the Transcreener GDP Assay, which relies on selective immunodetection of GDP, to measure the GEF-dependent stimulation of steady-state GTP hydrolysis by small GTPases using Dbs (Dbl's big sister) as a GEF for Cdc42, RhoA, and RhoB. The assay is well suited for HTS, with a homogenous format and far red fluorescence polarization (FP) readout, and it should be broadly applicable to diverse Rho GEF/GTPase pairs. © 2015 Society for Laboratory Automation and Screening.

The Bound to Bound State Contribution to the Electric Polarizability of a Relativbistic Particle

NASA Astrophysics Data System (ADS)

Vidnovic, Theodore, III; Anis Maize, Mohamed

1998-04-01

We calculate, in our study, the contribution of the transition between bound energy states to the electric polarizability of a relativistic particle. The particle is moving under the influence of a one-dimensional delta potential. Our work is done in the case of the scalar potential. The solution of Dirac's equation and the calculation of the particles total electric polarizability has been done in references (1-3). The transitions contributing to the electric polarizability are: Continuum to continuum, bound to bound, negative energy bound states to continuum, and positive energy bound states to continuum. Our task is to study the bound to bound state contribution to the electric polarizability. We will also investigate the effect of the strength of the potential on the contribution. 1. T.H. Solomon and S. Fallieros, "Relativistic One Dimensional Binding and Two Dimensional Motion." J. Franklin Inst. 320, 323-344 (1985) 2. M.A. Maize and C.A. Burkholder, "Electric Polarizability and the Solution of an Inhomogenous Differential Equation." Am.J.Phys. 63, 244-247 (1995) 3. M.A. Maize, S. Paulson, and A. D'Avanti, "Electric Polarizability of a Relativistic Particle." Am.J.Phys. 65, 888-892 (1997)

Ion-Pair States in Triplet Molecular Hydrogen

NASA Astrophysics Data System (ADS)

Setzer, W.; Baker, B. C.; Ashman, S.; Morgan, T. J.

2016-05-01

An experimental search is underway to observe the long range triplet ionic states H+ H- of molecular hydrogen. Resonantly enhanced multi-photon ionization of the metastable c 3∏u- 2 pπ state is used access to the R(1)nd1 n = 21 Rydberg state that serves as an intermediate stepping stone state to probe the energy region above the ionization limit with a second tunable laser photon. The metastable state is prepared by electron capture of 6 keV H2+ions in potassium in a molecular beam. Formation of the H+ H- triplet configuration involves triplet excited states of the H- ion, especially the 2p23Pe state, the second bound state of H- predicted to exist with a lifetime long compared to typical auto ionization lifetimes but not yet observed experimentally. Details of the experiment and preliminary results to date will be presented at the conference.

[WTP guidance technology: a comparison of payment card, single-bounded and double-bounded dichotomous formats for evaluating non-use values of Sanjiang Plain ecotourism water resources].

PubMed

Chen, Hong-Guang; Wang, Qiu-Dan; Li, Chen-Yang

2014-09-01

Contingent valuation method (CVM) is the most widespread method to assess resources and value of environmental goods and services. The guidance technology of willingness to pay (WTP) is an important means of CVM. Therefore, the study on the WTP guidance technology is an important approach to improve the reliability and validity of CVM. This article conducted comprehensive evaluation on non-use value of eco-tourism water resources in Sanjiang Plain by using payment card, single-bound dichotomous choice and double-bound dichotomous choice. Results showed that the socio-economic attributes were consistent with the willingness to pay in the three formats, and the tender value, age, educational level, annual income and the concern level had significant effect on the willingness to pay, while gender and job did not have significant influence. The WTP value was 112.46 yuan per capita with the payment card, 136.15 with the single-bound dichotomous choice, and 168.74 with the double-bound dichotomous choice. Comprehensive consideration of the nature of the investigation, investigation costs and statistical techniques, the result of double-bound dichotomous choice (47.86 x 10(8) yuan · a(-1)) was best in accordance with the reality, and could be used as non-use value of eco-tourism water resources in Sanjiang Plain. The format of questionnaire was very important to improve its validity, and made a great influence on the WTP.

Distinguishing Majorana bound states and Andreev bound states with microwave spectra

NASA Astrophysics Data System (ADS)

Zhang, Zhen-Tao

2018-04-01

Majorana fermions are a fascinating and not yet confirmed quasiparticles in condensed matter physics. Here we propose using microwave spectra to distinguish Majorana bound states (MBSs) from topological trivial Andreev bound states. By numerically calculating the transmission and Zeeman field dependence of the many-body excitation spectrum of a 1D Josephson junction, we find that the two kinds of bound states have distinct responses to variations in the related parameters. Furthermore, the singular behaviors of the MBSs spectrum could be attributed to the robust fractional Josephson coupling and nonlocality of MBSs. Our results provide a feasible method to verify the existence of MBSs and could accelerate its application to topological quantum computation.

Position Extrema in Keplerian Relative Motion: A Gröbner Basis Approach

NASA Astrophysics Data System (ADS)

Allgeier, Shawn E.; Fitz-Coy, Norman G.; Erwin, R. Scott

2012-12-01

This paper analyzes the relative motion between two spacecraft in orbit. Specifically, the paper provides bounds for relative spacecraft position-based measures which impact spacecraft formation-flight mission design and analysis. Previous efforts have provided bounds for the separation distance between two spacecraft. This paper presents a methodology for bounding the local vertical, horizontal, and cross track components of the relative position vector in a spacecraft centered, rotating reference frame. Three metrics are derived and a methodology for bounding them is presented. The solution of the extremal equations for the metrics is formulated as an affine variety and obtained using a Gröbner basis reduction. No approximations are utilized and the only assumption is that the two spacecraft are in bound Keplerian orbits. Numerical examples are included to demonstrate the efficacy of the method. The metrics have utility to the mission designer of formation flight architectures, with relevance to Earth observation constellations.

Observation of ion acoustic multi-Peregrine solitons in multicomponent plasma with negative ions

NASA Astrophysics Data System (ADS)

Pathak, Pallabi; Sharma, Sumita K.; Nakamura, Y.; Bailung, H.

2017-12-01

The evolution of the multi-Peregrine soliton is investigated in a multicomponent plasma and found to be critically dependent on the initial bound state. Formation and splitting of Peregrine soliton, broadening of the frequency spectra provide clear evidence of nonlinear-dispersive focusing due to modulational instability, a generic mechanism for rogue wave formation in which amplitude and phase modulation grow as a result of interplay between nonlinearity and anomalous dispersion. We have shown that initial perturbation parameters (amplitude & temporal length) critically determine the number of solitons evolution. It is also found that a sufficiently long wavelength perturbation of high amplitude invoke strong nonlinearity to generate a supercontinuum state. Continuous Wavelet Transform (CWT) and Fast Fourier Transform (FFT) analysis of the experimental time series data clearly indicate the spatio-temporal localization and spectral broadening. We consider a model based on the frame work of Nonlinear Schrodinger equation (NLSE) to explain the experimental observations.

Stationary and oscillatory bound states of dissipative solitons created by third-order dispersion

NASA Astrophysics Data System (ADS)

Sakaguchi, Hidetsugu; Skryabin, Dmitry V.; Malomed, Boris A.

2018-06-01

We consider the model of fiber-laser cavities near the zero-dispersion point, based on the complex Ginzburg-Landau equation with the cubic-quintic nonlinearity, including the third-order dispersion (TOD) term. It is well known that this model supports stable dissipative solitons. We demonstrate that the same model gives rise to several families of robust bound states of the solitons, which exists only in the presence of the TOD. There are both stationary and dynamical bound states, with oscillating separation between the bound solitons. Stationary states are multistable, corresponding to different values of the separation. With the increase of the TOD coefficient, the bound state with the smallest separation gives rise the oscillatory state through the Hopf bifurcation. Further growth of TOD leads to a bifurcation transforming the oscillatory limit cycle into a strange attractor, which represents a chaotically oscillating dynamical bound state. Families of multistable three- and four-soliton complexes are found too, the ones with the smallest separation between the solitons again ending by a transition to oscillatory states through the Hopf bifurcation.

Folding of a LysM Domain: Entropy-Enthalpy Compensation in the Transition State of an Ideal Two-state Folder

PubMed Central

Nickson, Adrian A.; Stoll, Kate E.; Clarke, Jane

2008-01-01

Protein-engineering methods (Φ-values) were used to investigate the folding transition state of a lysin motif (LysM) domain from Escherichia coli membrane-bound lytic murein transglycosylase D. This domain consists of just 48 structured residues in a symmetrical βααβ arrangement and is the smallest αβ protein yet investigated using these methods. An extensive mutational analysis revealed a highly robust folding pathway with no detectable transition state plasticity, indicating that LysM is an example of an ideal two-state folder. The pattern of Φ-values denotes a highly polarised transition state, with significant formation of the helices but no structure within the β-sheet. Remarkably, this transition state remains polarised after circularisation of the domain, and exhibits an identical Φ-value pattern; however, the interactions within the transition state are uniformly weaker in the circular variant. This observation is supported by results from an Eyring analysis of the folding rates of the two proteins. We propose that the folding pathway of LysM is dominated by enthalpic rather than entropic considerations, and suggest that the lower entropy cost of formation of the circular transition state is balanced, to some extent, by the lower enthalpy of contacts within this structure. PMID:18538343

Impurity bound states in d-wave superconductors with subdominant order parameters

NASA Astrophysics Data System (ADS)

Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica

Single magnetic impurity induces intra-gap bound states in conventional s-wave superconductors (SCs) but, in d-wave SCs only virtual bound states can be induced. However, in small cuprate islands a fully gapped spectrum has recently been discovered. In this work, we investigate the real bound states due to potential and magnetic impurities in the two candidate fully gapped states for this system: the topologically trivial d + is -wave state and the topologically non-trivial d + id' -wave (chiral d-wave state). Using the analytic T-matrix formalism and self-consistent numerical tight-binding lattice calculations, we show that potential and magnetic impurities create entirely different intra-gap bound states in d + is -wave and chiral d-wave SCs. Therefore, our results suggest that the bound states mainly depend on the subdominant order parameter. Considering that recent experiments have demonstrated an access to adjustable coupling J, impurities thus offer an intriguing way to clearly distinguish between the chiral d-wave and topologically trivial d + is -wave state. This work was supported by Swedish Research Council, Swedish Foundation for Strategic Research, the Wallenberg Academy Fellows program and the Göran Gustafsson Foundation. The computations were performed on resources provided by SNIC at LUNARC.

Electron teleportation via Majorana bound states in a mesoscopic superconductor.

PubMed

Fu, Liang

2010-02-05

Zero-energy Majorana bound states in superconductors have been proposed to be potential building blocks of a topological quantum computer, because quantum information can be encoded nonlocally in the fermion occupation of a pair of spatially separated Majorana bound states. However, despite intensive efforts, nonlocal signatures of Majorana bound states have not been found in charge transport. In this work, we predict a striking nonlocal phase-coherent electron transfer process by virtue of tunneling in and out of a pair of Majorana bound states. This teleportation phenomenon only exists in a mesoscopic superconductor because of an all-important but previously overlooked charging energy. We propose an experimental setup to detect this phenomenon in a superconductor-quantum-spin-Hall-insulator-magnetic-insulator hybrid system.

Bound states of moving potential wells in discrete wave mechanics

NASA Astrophysics Data System (ADS)

Longhi, S.

2017-10-01

Discrete wave mechanics describes the evolution of classical or matter waves on a lattice, which is governed by a discretized version of the Schrödinger equation. While for a vanishing lattice spacing wave evolution of the continuous Schrödinger equation is retrieved, spatial discretization and lattice effects can deeply modify wave dynamics. Here we discuss implications of breakdown of exact Galilean invariance of the discrete Schrödinger equation on the bound states sustained by a smooth potential well which is uniformly moving on the lattice with a drift velocity v. While in the continuous limit the number of bound states does not depend on the drift velocity v, as one expects from the covariance of ordinary Schrödinger equation for a Galilean boost, lattice effects can lead to a larger number of bound states for the moving potential well as compared to the potential well at rest. Moreover, for a moving potential bound states on a lattice become rather generally quasi-bound (resonance) states.

Interacting quantum walkers: two-body bosonic and fermionic bound states

NASA Astrophysics Data System (ADS)

Krapivsky, P. L.; Luck, J. M.; Mallick, K.

2015-11-01

We investigate the dynamics of bound states of two interacting particles, either bosons or fermions, performing a continuous-time quantum walk on a one-dimensional lattice. We consider the situation where the distance between both particles has a hard bound, and the richer situation where the particles are bound by a smooth confining potential. The main emphasis is on the velocity characterizing the ballistic spreading of these bound states, and on the structure of the asymptotic distribution profile of their center-of-mass coordinate. The latter profile generically exhibits many internal fronts.

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

Putilov, L.P., E-mail: lev.putilov@gmail.com; Tsidilkovski, V.I.

The impact of deep acceptor centers on defect thermodynamics and oxidation of wide-band-gap acceptor-doped perovskites without mixed-valence cations is studied. These deep centers are formed by the acceptor-bound small hole polarons whose stabilization energy can be high enough (significantly higher than the hole-acceptor Coulomb interaction energy). It is shown that the oxidation enthalpy ΔH{sub ox} of oxide is determined by the energy ε{sub A} of acceptor-bound states along with the formation energy E{sub V} of oxygen vacancies. The oxidation reaction is demonstrated to be either endothermic or exothermic, and the regions of ε{sub A} and E{sub V} values corresponding tomore » the positive or negative ΔH{sub ox} are determined. The contribution of acceptor-bound holes to the defect thermodynamics strongly depends on the acceptor states depth ε{sub A}: it becomes negligible at ε{sub A} less than a certain value (at which the acceptor levels are still deep). With increasing ε{sub A}, the concentration of acceptor-bound small hole polarons can reach the values comparable to the dopant content. The results are illustrated with the acceptor-doped BaZrO{sub 3} as an example. It is shown that the experimental data on the bulk hole conductivity of barium zirconate can be described both in the band transport model and in the model of hopping small polarons localized on oxygen ions away from the acceptor centers. Depending on the ε{sub A} magnitude, the oxidation reaction can be either endothermic or exothermic for both mobility mechanisms.« less

Impurity bound states in fully gapped d-wave superconductors with subdominant order parameters

PubMed Central

Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica M.

2017-01-01

Impurities in superconductors and their induced bound states are important both for engineering novel states such as Majorana zero-energy modes and for probing bulk properties of the superconducting state. The high-temperature cuprates offer a clear advantage in a much larger superconducting order parameter, but the nodal energy spectrum of a pure d-wave superconductor only allows virtual bound states. Fully gapped d-wave superconducting states have, however, been proposed in several cuprate systems thanks to subdominant order parameters producing d + is- or d + id′-wave superconducting states. Here we study both magnetic and potential impurities in these fully gapped d-wave superconductors. Using analytical T-matrix and complementary numerical tight-binding lattice calculations, we show that magnetic and potential impurities behave fundamentally different in d + is- and d + id′-wave superconductors. In a d + is-wave superconductor, there are no bound states for potential impurities, while a magnetic impurity produces one pair of bound states, with a zero-energy level crossing at a finite scattering strength. On the other hand, a d + id′-wave symmetry always gives rise to two pairs of bound states and only produce a reachable zero-energy level crossing if the normal state has a strong particle-hole asymmetry. PMID:28281570

Formation of nitro-PAHs from the heterogeneous reaction of ambient particle-bound PAHs with N2O5/NO3/NO2

PubMed Central

Zimmermann, Kathryn; Jariyasopit, Narumol; Massey Simonich, Staci L.; Tao, Shu; Atkinson, Roger; Arey, Janet

2014-01-01

Reactions of ambient particles collected from four sites within the Los Angeles, CA air basin and Beijing, China with a mixture of N2O5, NO2, and NO3 radicals were studied in an environmental chamber at ambient pressure and temperature. Exposures in the chamber system resulted in the degradation of particle-bound PAHs and formation of molecular weight (mw) 247 nitropyrenes (NPYs) and nitrofluoranthenes (NFLs), mw 273 nitrotriphenylenes (NTPs), nitrobenz[a]anthracenes (NBaAs), and nitrochrysene (NCHR), and mw 297 nitrobenzo[a]pyrene (NBaP). The distinct isomer distributions resulting from exposure of filter-adsorbed deuterated fluoranthene to N2O5/NO3/NO2 and that collected from the chamber gas-phase suggest that formation of NFLs in ambient particles did not occur by NO3 radical-initiated reaction, but from reaction of N2O5, presumably subsequent to its surface adsorption. Accordingly, isomers known to result from gas-phase radical-initiated reactions of parent PAHs, such as 2-NFL and 2- and 4-NPY, were not enhanced from the exposure of ambient particulate matter to N2O5/NO3/NO2. The reactivity of ambient particles toward nitration by N2O5/NO3/NO2, defined by relative 1-NPY formation, varied significantly, with the relative amounts of freshly emitted particles versus aged particles (particles that had undergone atmospheric chemical processing) affecting the reactivity of particle-bound PAHs toward heterogeneous nitration. Analyses of unexposed ambient samples suggested that, in nighttime samples where NO3 radical-initiated chemistry had occurred, heterogeneous formation of 1-NPY on ambient particles may have contributed to the ambient 1-NPY concentrations at downwind receptor sites. These results, together with observations that 2-NFL is consistently the dominant particle-bound nitro-PAH measured in ambient atmospheres, suggest that for PAHs that exist in both the gas- and particle-phase, the heterogeneous formation of particle-bound nitro-PAHs is a minor formation route compared to gas-phase formation. PMID:23865889

Febuxostat Inhibition of Endothelial-Bound XO: Implications for Targeting Vascular ROS Production

PubMed Central

Malik, Umair Z.; Hundley, Nicholas J.; Romero, Guillermo; Radi, Rafael; Freeman, Bruce A.; Tarpey, Margaret M.; Kelley, Eric E.

2011-01-01

Xanthine oxidase (XO) is a critical source of reactive oxygen species (ROS) that contribute to vascular inflammation. Binding of XO to vascular endothelial cell glycosaminoglycans (GAGs) results in significant resistance to inhibition by traditional pyrazolopyrimidine-based inhibitors such as allopurinol. Therefore, we compared the extent of XO inhibition (free and GAG-bound) by allopurinol to febuxostat, a newly approved nonpurine XO-specific inhibitor. In solution, febuxostat was 1000 fold more potent than allopurinol inhibition of XO-dependent uric acid formation (IC50 = 1.8 nM vs. 2.9 μM). Association of XO with heparin-Sepharose 6B (HS6B-XO) had minimal effect on inhibition of uric acid formation by febuxostat (IC50 = 4.4 nM) while further limiting the effect of allopurinol (IC50 = 64 μM). Kinetic analysis of febuxostat inhibition revealed Ki values of 0.96 nM (free) and 0.92 nM (HS6B-XO), confirming equivalent inhibition for both free and GAG-immobilized enzyme. When XO was bound to endothelial cell GAGs, complete enzyme inhibition was observed with 25 nM febuxostat, while no more than 80% inhibition was seen with either allopurinol or oxypurinol, even at concentrations above those tolerated clinically. The superior potency for inhibition of endothelium-associated XO is predictive of a significant role for febuxostat in investigating pathological states where XO-derived ROS are contributive and traditional XO inhibitors are only slightly effective. PMID:21554948

Activating distillation with an infinitesimal amount of bound entanglement.

PubMed

Vollbrecht, Karl Gerd H; Wolf, Michael M

2002-06-17

We show that bipartite quantum states of any dimension, which do not have a positive partial transpose (NPPT), become 1-distillable when one adds an infinitesimal amount of bound entanglement. To this end we investigate the activation properties of a new class of symmetric bound entangled states of full rank. It is shown that in this set there exist universal activator states capable of activating the distillation of any NPPT state. The result shows that even a small amount of bound entanglement can be useful for quantum information purposes.

Search for bound states of the eta-meson in light nuclei

NASA Technical Reports Server (NTRS)

Chrien, R. E.; Bart, S.; Pile, P.; Sutter, R.; Tsoupas, N.; Funsten, H. O.; Finn, J. M.; Lyndon, C.; Punjabi, V.; Perdrisat, C. F.

1988-01-01

A search for nuclear-bound states of the eta meson was carried out. Targets of lithium, carbon, oxygen, and aluminum were placed in a pion(+) beam at 800 MeV/c. A predicted eta bound state in O-15* (E sub x approx. = 540 MeV) with a width of approx. 9 MeV was not observed. A bound state of a size 1/3 of the predicted cross section would have been seen in this experiment at a confidence level of 3sigma (P is greater than 0.9987).

Release and Formation of Oxidation-Related Aldehydes during Wine Oxidation.

PubMed

Bueno, Mónica; Carrascón, Vanesa; Ferreira, Vicente

2016-01-27

Twenty-four Spanish wines were subjected to five consecutive cycles of air saturation at 25 °C. Free and bound forms of carbonyls were measured in the initial samples and after each saturation. Nonoxidized commercial wines contain important and sensory relevant amounts of oxidation-related carbonyls under the form of odorless bound forms. Models relating the contents in total aldehydes to the wine chemical composition suggest that fermentation can be a major origin for Strecker aldehydes: methional, phenylacetaldehyde, isobutyraldehyde, 2-methylbutanal, and isovaleraldehyde. Bound forms are further cleaved, releasing free aldehydes during the first steps of wine oxidation, as a consequence of equilibrium shifts caused by the depletion of SO2. At low levels of free SO2, de novo formation and aldehyde degradation are both observed. The relative importance of these phenomena depends on both the aldehyde and the wine. Models relating aldehyde formation rates to wine chemical composition suggest that amino acids are in most cases the most important precursors for de novo formation.

Formation of monochloropropane-1,2-diol and its esters in biscuits during baking.

PubMed

Mogol, Burçe Ataç; Pye, Céline; Anderson, Warwick; Crews, Colin; Gökmen, Vural

2014-07-23

The formation of free monochloropropane-1,2-diol (3-MCPD and 2-MCPD) and its esters (bound-MCPD) was investigated in biscuits baked with various time and temperature combinations. The effect of salt as a source of chloride on the formation of these processing contaminants was also determined. Kinetic examination of the data indicated that an increasing baking temperature led to an increase in the reaction rate constants for 3-MCPD, 2-MCPD, and bound-MCPD. The activation energies of formation of 3-MCPD and 2-MCPD were found to be 29 kJ mol(-1). Eliminating salt from the recipe decreased 3-MCPD and 2-MCPD formation rate constants in biscuits by 57.5 and 85.4%, respectively. In addition, there was no formation of bound-MCPD in biscuits during baking without salt. Therefore, lowering the thermal load or limiting the chloride concentration should be considered a means of reducing or eliminating the formation of these contaminants in biscuits. Different refined oils were also used in the recipe to test their effect on the occurrence of free MCPD and its esters in biscuits. Besides the baking process, the results also confirmed the role of refined oil in the final concentration of these contaminants in biscuits.

Bounded state variables and the calculus of variations

NASA Technical Reports Server (NTRS)

Hanafy, L. M.

1972-01-01

An optimal control problem with bounded state variables is transformed into a Lagrange problem by means of differentiable mappings which take some Euclidean space onto the control and state regions. Whereas all such mappings lead to a Lagrange problem, it is shown that only those which are defined as acceptable pairs of transformations are suitable in the sense that solutions to the transformed Lagrange problem will lead to solutions to the original bounded state problem and vice versa. In particular, an acceptable pair of transformations is exhibited for the case when the control and state regions are right parallelepipeds. Finally, a description of the necessary conditions for the bounded state problem which were obtained by this method is given.

Ensemble-based characterization of unbound and bound states on protein energy landscape

PubMed Central

Ruvinsky, Anatoly M; Kirys, Tatsiana; Tuzikov, Alexander V; Vakser, Ilya A

2013-01-01

Physicochemical description of numerous cell processes is fundamentally based on the energy landscapes of protein molecules involved. Although the whole energy landscape is difficult to reconstruct, increased attention to particular targets has provided enough structures for mapping functionally important subspaces associated with the unbound and bound protein structures. The subspace mapping produces a discrete representation of the landscape, further called energy spectrum. We compiled and characterized ensembles of bound and unbound conformations of six small proteins and explored their spectra in implicit solvent. First, the analysis of the unbound-to-bound changes points to conformational selection as the binding mechanism for four proteins. Second, results show that bound and unbound spectra often significantly overlap. Moreover, the larger the overlap the smaller the root mean square deviation (RMSD) between the bound and unbound conformational ensembles. Third, the center of the unbound spectrum has a higher energy than the center of the corresponding bound spectrum of the dimeric and multimeric states for most of the proteins. This suggests that the unbound states often have larger entropy than the bound states. Fourth, the exhaustively long minimization, making small intrarotamer adjustments (all-atom RMSD ≤ 0.7 Å), dramatically reduces the distance between the centers of the bound and unbound spectra as well as the spectra extent. It condenses unbound and bound energy levels into a thin layer at the bottom of the energy landscape with the energy spacing that varies between 0.8–4.6 and 3.5–10.5 kcal/mol for the unbound and bound states correspondingly. Finally, the analysis of protein energy fluctuations showed that protein vibrations itself can excite the interstate transitions, including the unbound-to-bound ones. PMID:23526684

Data layer integration for the national map of the united states

USGS Publications Warehouse

Usery, E.L.; Finn, M.P.; Starbuck, M.

2009-01-01

The integration of geographic data layers in multiple raster and vector formats, from many different organizations and at a variety of resolutions and scales, is a significant problem for The National Map of the United States being developed by the U.S. Geological Survey. Our research has examined data integration from a layer-based approach for five of The National Map data layers: digital orthoimages, elevation, land cover, hydrography, and transportation. An empirical approach has included visual assessment by a set of respondents with statistical analysis to establish the meaning of various types of integration. A separate theoretical approach with established hypotheses tested against actual data sets has resulted in an automated procedure for integration of specific layers and is being tested. The empirical analysis has established resolution bounds on meanings of integration with raster datasets and distance bounds for vector data. The theoretical approach has used a combination of theories on cartographic transformation and generalization, such as T??pfer's radical law, and additional research concerning optimum viewing scales for digital images to establish a set of guiding principles for integrating data of different resolutions.

Localized coherence in two interacting populations of social agents

NASA Astrophysics Data System (ADS)

González-Avella, J. C.; Cosenza, M. G.; San Miguel, M.

2014-04-01

We investigate the emergence of localized coherent behavior in systems consisting of two populations of social agents possessing a condition for non-interacting states, mutually coupled through global interaction fields. We employ two examples of such dynamics: (i) Axelrod’s model for social influence, and (ii) a discrete version of a bounded confidence model for opinion formation. In each case, the global interaction fields correspond to the statistical mode of the states of the agents in each population. In both systems we find localized coherent states for some values of parameters, consisting of one population in a homogeneous state and the other in a disordered state. This situation can be considered as a social analogue to a chimera state arising in two interacting populations of oscillators. In addition, other asymptotic collective behaviors appear in both systems depending on parameter values: a common homogeneous state, where both populations reach the same state; different homogeneous states, where both population reach homogeneous states different from each other; and a disordered state, where both populations reach inhomogeneous states.

Nonequilibrium theory of tunneling into a localized state in a superconductor

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

Martin, Ivar; Mozyrsky, Dmitry

2014-09-01

A single static magnetic impurity in a fully gapped superconductor leads to the formation of an intragap quasiparticle bound state. At temperatures much below the superconducting transition, the energy relaxation and spin dephasing of the state are expected to be exponentially suppressed. The presence of such a state can be detected in electron tunneling experiments as a pair of conductance peaks at positive and negative biases. Here we show that, for an arbitrarily weak tunneling strength, the peaks have to be symmetric with respect to the applied bias. This is in contrast to the standard result in which the tunnelingmore » conductance is proportional to the local (in general, particle-hole asymmetric) density of states. The asymmetry can be recovered if one allows for either a finite density of impurity states, or if impurities are coupled to another, nonsuperconducting, equilibrium bath.« less

Reaching the Quantum Cramér-Rao Bound for Transmission Measurements

NASA Astrophysics Data System (ADS)

Woodworth, Timothy; Chan, Kam Wai Clifford; Marino, Alberto

2017-04-01

The quantum Cramér-Rao bound (QCRB) is commonly used to quantify the lower bound for the uncertainty in the estimation of a given parameter. Here, we calculate the QCRB for transmission measurements of an optical system probed by a beam of light. Estimating the transmission of an optical element is important as it is required for the calibration of optimal states for interferometers, characterization of high efficiency photodetectors, or as part of other measurements, such as those in plasmonic sensors or in ellipsometry. We use a beam splitter model for the losses introduced by the optical system to calculate the QCRB for different input states. We compare the bound for a coherent state, a two-mode squeezed-state (TMSS), a single-mode squeezed-state (SMSS), and a Fock state and show that it is possible to obtain an ultimate lower bound, regardless of the state used to probe the system. We prove that the Fock state gives the lowest possible uncertainty in estimating the transmission for any state and demonstrate that the TMSS and SMSS approach this ultimate bound for large levels of squeezing. Finally, we show that a simple measurement strategy for the TMSS, namely an intensity difference measurement, is able to saturate the QCRB. Work supported by the W.M. Keck Foundation.

Search for a hidden strange baryon-meson bound state from ϕ production in a nuclear medium

NASA Astrophysics Data System (ADS)

Gao, Haiyan; Huang, Hongxia; Liu, Tianbo; Ping, Jialun; Wang, Fan; Zhao, Zhiwen

2017-05-01

We investigate the hidden strange light baryon-meson system. With the resonating-group method, two bound states, η'-N and ϕ -N , are found in the quark delocalization color screening model. Focusing on the ϕ -N bound state around 1950 MeV, we obtain the total decay width of about 4 MeV by calculating the phase shifts in the resonance scattering processes. To study the feasibility of an experimental search for the ϕ -N bound state, we perform a Monte Carlo simulation of the bound state production with an electron beam and a gold target. In the simulation, we use the CLAS12 detector with the Forward Tagger and the BONUS12 detector in Hall B at Jefferson Lab. Both the signal and the background channels are estimated. We demonstrate that the signal events can be separated from the background with some momentum cuts. Therefore it is feasible to experimentally search for the ϕ -N bound state through the near threshold ϕ meson production from heavy nuclei.

Energy efficient synthesis of boranes

DOEpatents

Thorn, David L [Los Alamos, NM; Tumas, William [Los Alamos, NM; Schwarz, Daniel E [Los Alamos, NM; Burrell, Anthony K [Los Alamos, NM

2012-01-24

The reaction of halo-boron compounds (B--X compounds, compounds having one or more boron-halogen bonds) with silanes provides boranes (B--H compounds, compounds having one or more B--H bonds) and halosilanes. Inorganic hydrides, such as surface-bound silane hydrides (Si--H) react with B--X compounds to form B--H compounds and surface-bound halosilanes. The surface bound halosilanes are converted back to surface-bound silanes electrochemically. Halo-boron compounds react with stannanes (tin compounds having a Sn--H bond) to form boranes and halostannanes (tin compounds having a Sn--X bond). The halostannanes are converted back to stannanes electrochemically or by the thermolysis of Sn-formate compounds. When the halo-boron compound is BCl.sub.3, the B--H compound is B.sub.2H.sub.6, and where the reducing potential is provided electrochemically or by the thermolysis of formate.

Energy efficient synthesis of boranes

DOEpatents

Thorn, David L.; Tumas, William; Schwarz, Daniel E.; Burrell, Anthony K.

2010-11-23

The reaction of halo-boron compounds (B--X compounds, compounds having one or more boron-halogen bonds) with silanes provides boranes (B--H compounds, compounds having one or more B--H bonds) and halosilanes. Inorganic hydrides, such as surface-bound silane hydrides (Si--H) react with B--X compounds to form B--H compounds and surface-bound halosilanes. The surface bound halosilanes are converted back to surface-bound silanes electrochemically. Halo-boron compounds react with stannanes (tin compounds having a Sn--H bond) to form boranes and halostannanes (tin compounds having a Sn--X bond). The halostannanes are converted back to stannanes electrochemically or by the thermolysis of Sn-formate compounds. When the halo-boron compound is BCl.sub.3, the B--H compound is B.sub.2H.sub.6, and where the reducing potential is provided electrochemically or by the thermolysis of formate.

Generation of hydroxyl radical in isolated pea root cell wall, and the role of cell wall-bound peroxidase, Mn-SOD and phenolics in their production.

PubMed

Kukavica, Biljana; Mojovic, Milos; Vuccinic, Zeljko; Maksimovic, Vuk; Takahama, Umeo; Jovanovic, Sonja Veljovic

2009-02-01

The hydroxyl radical produced in the apoplast has been demonstrated to facilitate cell wall loosening during cell elongation. Cell wall-bound peroxidases (PODs) have been implicated in hydroxyl radical formation. For this mechanism, the apoplast or cell walls should contain the electron donors for (i) H(2)O(2) formation from dioxygen; and (ii) the POD-catalyzed reduction of H(2)O(2) to the hydroxyl radical. The aim of the work was to identify the electron donors in these reactions. In this report, hydroxyl radical (.OH) generation in the cell wall isolated from pea roots was detected in the absence of any exogenous reductants, suggesting that the plant cell wall possesses the capacity to generate .OH in situ. Distinct POD and Mn-superoxide dismutase (Mn-SOD) isoforms different from other cellular isoforms were shown by native gel electropho-resis to be preferably bound to the cell walls. Electron paramagnetic resonance (EPR) spectroscopy of cell wall isolates containing the spin-trapping reagent, 5-diethoxyphosphoryl-5-methyl-1-pyrroline-N-oxide (DEPMPO), was used for detection of and differentiation between .OH and the superoxide radical (O(2)(-).). The data obtained using POD inhibitors confirmed that tightly bound cell wall PODs are involved in DEPMPO/OH adduct formation. A decrease in DEPMPO/OH adduct formation in the presence of H(2)O(2) scavengers demonstrated that this hydroxyl radical was derived from H(2)O(2). During the generation of .OH, the concentration of quinhydrone structures (as detected by EPR spectroscopy) increased, suggesting that the H(2)O(2) required for the formation of .OH in isolated cell walls is produced during the reduction of O(2) by hydroxycinnamic acids. Cell wall isolates in which the proteins have been denaturated (including the endogenous POD and SOD) did not produce .OH. Addition of exogenous H(2)O(2) again induced the production of .OH, and these were shown to originate from the Fenton reaction with tightly bound metal ions. However, the appearance of the DEPMPO/OOH adduct could also be observed, due to the production of O(2)(-). when endogenous SOD has been inactivated. Also, O(2)(-). was converted to .OH in an in vitro horseradish peroxidase (HRP)/H(2)O(2) system to which exogenous SOD has been added. Taken together with the discovery of the cell wall-bound Mn-SOD isoform, these results support the role of such a cell wall-bound SOD in the formation of .OH jointly with the cell wall-bound POD. According to the above findings, it seems that the hydroxycinnamic acids from the cell wall, acting as reductants, contribute to the formation of H(2)O(2) in the presence of O(2) in an autocatalytic manner, and that POD and Mn-SOD coupled together generate .OH from such H(2)O(2).

Bound states for magic state distillation in fault-tolerant quantum computation.

PubMed

Campbell, Earl T; Browne, Dan E

2010-01-22

Magic state distillation is an important primitive in fault-tolerant quantum computation. The magic states are pure nonstabilizer states which can be distilled from certain mixed nonstabilizer states via Clifford group operations alone. Because of the Gottesman-Knill theorem, mixtures of Pauli eigenstates are not expected to be magic state distillable, but it has been an open question whether all mixed states outside this set may be distilled. In this Letter we show that, when resources are finitely limited, nondistillable states exist outside the stabilizer octahedron. In analogy with the bound entangled states, which arise in entanglement theory, we call such states bound states for magic state distillation.

Effects of bias and temperature on the intersubband absorption in very long wavelength GaAs/AlGaAs quantum well infrared photodetectors

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

Liu, X. H.; Zhou, X. H., E-mail: xhzhou@mail.sitp.ac.cn; Li, N.

2014-03-28

The temperature- and bias-dependent photocurrent spectra of very long wavelength GaAs/AlGaAs quantum well infrared photodetectors (QWIPs) are studied using spectroscopic measurements and corresponding theoretical calculations. It is found that the peak response wavelength will shift as the bias and temperature change. Aided by band structure calculations, we propose a model of the double excited states and explain the experimental observations very well. In addition, the working mechanisms of the quasi-bound state confined in the quantum well, including the processes of tunneling and thermionic emission, are also investigated in detail. We confirm that the first excited state, which belongs to themore » quasi-bound state, can be converted into a quasi-continuum state induced by bias and temperature. These obtained results provide a full understanding of the bound-to-quasi-bound state and the bound-to-quasi-continuum state transition, and thus allow for a better optimization of QWIPs performance.« less

Propagating bound states in the continuum in dielectric gratings

NASA Astrophysics Data System (ADS)

Bulgakov, E. N.; Maksimov, D. N.; Semina, P. N.; Skorobogatov, S. A.

2018-06-01

We consider propagating bound states in the continuum in dielectric gratings. The gratings consist of a slab with ridges periodically arranged ether on top or on the both sides of the slab. Based on the Fourier modal approach we recover the leaky zones above the line of light to identify the geometries of the gratings supporting Bloch bound states propagating in the direction perpendicular to the ridges. Most importantly, it is demonstrated that if a two-side grating possesses either mirror or glide symmetry the Bloch bound states are stable to variation of parameters as far as the above symmetries are preserved.

Effect of Fullerene Passivation on the Charging and Discharging Behavior of Perovskite Solar Cells: Reduction of Bound Charges and Ion Accumulation.

PubMed

Shih, Yen-Chen; Wang, Leeyih; Hsieh, Hsiao-Chi; Lin, King-Fu

2018-04-11

Ion accumulation of organometal halide perovskites (OHPs) induced by electrode polarization of perovskite solar cells (PSCs) under illumination has been intensely studied and associated with a widely observed current-voltage hysteresis behavior. This work is dedicated to the investigation of the behavior of charged species at the compact TiO 2 /OHP interface with respect to electrode polarization in PSC devices. By providing a comprehensive discussion of open-circuit voltage ( V OC ) buildup and V OC decay under illumination and in the dark for the PSCs modified with [6,6]-phenyl-C 61 butyric acid methyl ester (PCBM) at the TiO 2 /OHP interface and their corresponding electrochemical impedance spectroscopies (EISs), a justified mechanism is proposed attempting to elucidate the dynamics of interfacial species with respect to the time and frequency domains. Our results demonstrate that the retarded V OC buildup and decay observed in PSC devices are related to the formation of bound charges in TiO 2 , which is essential to neutralize the oppositely charged ions accumulating at the OHP side. Besides, inserting a thicker PCBM at the TiO 2 /OHP interface as a passivation layer can alleviate the electrode polarization more efficiently as verified by the low dielectric constant measured from EIS. Moreover, photoluminescence measurements indicate that PCBM at the TiO 2 /OHP interface is capable of passivating a trap state and improving charge transfer. However, with respect to the time scale investigated in this work, the reduction of the hysteresis behavior on a millisecond scale is more likely due to less bound charge formation at the interface rather than shallow trap-state passivation by PCBM. After all, this work comprehensively demonstrates the interfacial properties of PSCs associated with PCBM passivation and helps to further understand its impact on charging/discharging as well as device performance.

Better bounds on optimal measurement and entanglement recovery, with applications to uncertainty and monogamy relations

NASA Astrophysics Data System (ADS)

Renes, Joseph M.

2017-10-01

We extend the recent bounds of Sason and Verdú relating Rényi entropy and Bayesian hypothesis testing (arXiv:1701.01974.) to the quantum domain and show that they have a number of different applications. First, we obtain a sharper bound relating the optimal probability of correctly distinguishing elements of an ensemble of states to that of the pretty good measurement, and an analogous bound for optimal and pretty good entanglement recovery. Second, we obtain bounds relating optimal guessing and entanglement recovery to the fidelity of the state with a product state, which then leads to tight tripartite uncertainty and monogamy relations.

High-density kaonic-proton matter (KPM) composed of Λ* ≡ K-p multiplets and its astrophysical connections

NASA Astrophysics Data System (ADS)

Akaishi, Yoshinori; Yamazaki, Toshimitsu

2017-11-01

We propose and examine a new form of high-density neutral composite of Λ* ≡K- p = (s u bar) ⊗ (uud), which may be called anti-Kaonic Proton Matter (KPM), or simply, Λ*-Matter, where substantial shrinkage of baryonic bound systems originating from the strong attraction of the (K bar N) I = 0 interaction takes place, providing a ground-state neutral baryonic system with a large energy gap. The mass of an ensemble of (K-p)m, where m, the number of the K- p pair, becomes larger than m ≈ 10, is predicted to drop down below that of its corresponding neutron ensemble, (n)m, since the attractive interaction is further increased by the Heitler-London type molecular covalency as well as by chiral symmetry restoration of the QCD vacuum. Since the seed clusters (K- p, K- pp and K-K- pp) are short-lived, the formation of such a stabilized relic ensemble, (K-p)m, may be conceived during the Big-Bang Quark Gluon Plasma (QGP) period in the early universe. At the final stage of baryogenesis a substantial amount of primordial (u bar , d bar)'s are transferred and captured into KPM, where the anti-quarks find places to survive forever. The expected KPM state may be cold, dense and neutral q bar q-hybrid (Quark Gluon Bound (QGB)) states,[ s (u bar ⊗ u) ud ] m, to which the relic of the disappearing anti-quarks plays an essential role as hidden components. KPM may also be produced during the formation and decay of neutron stars in connections with supernova explosions, and other forms may exist as strange quark matter in cosmic dusts.

New effects of a long-lived negatively charged massive particle on big bang nucleosynthesis

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

Kusakabe, Motohiko; Kim, K. S.; Cheoun, Myung-Ki

Primordial {sup 7}Li abundance inferred from observations of metal-poor stars is a factor of about 3 lower than the theoretical value of standard big bang nucleosynthesis (BBN) model. One of the solutions to the Li problem is {sup 7}Be destruction during the BBN epoch caused by a long-lived negatively charged massive particle, X{sup −}. The particle can bind to nuclei, and X-bound nuclei (X-nuclei) can experience new reactions. The radiative X{sup −} capture by {sup 7}Be nuclei followed by proton capture of the bound state of {sup 7}Be and X{sup −} ({sup 7}Be{sub x}) is a possible {sup 7}Be destructionmore » reaction. Since the primordial abundance of {sup 7}Li originates mainly from {sup 7}Li produced via the electron capture of {sup 7}Be after BBN, the {sup 7}Be destruction provides a solution to the {sup 7}Li problem. We suggest a new route of {sup 7}Be{sub x} formation, that is the {sup 7}Be charge exchange at the reaction of {sup 7}Be{sup 3+} ion and X{sup −}. The formation rate depends on the ionization fraction of {sup 7}Be{sup 3+} ion, the charge exchange cross section of {sup 7}Be{sup 3+}, and the probability that excited states {sup 7}Be{sub x}* produced at the charge exchange are converted to the ground state. We find that this reaction can be equally important as or more important than ordinary radiative recombination of {sup 7}Be and X{sup −}. The effect of this new route is shown in a nuclear reaction network calculation.« less

Asymmetric thermal-relic dark matter: Sommerfeld-enhanced freeze-out, annihilation signals and unitarity bounds

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

Baldes, Iason; Petraki, Kalliopi, E-mail: iason.baldes@desy.de, E-mail: kpetraki@lpthe.jussieu.fr

Dark matter that possesses a particle-antiparticle asymmetry and has thermalised in the early universe, requires a larger annihilation cross-section compared to symmetric dark matter, in order to deplete the dark antiparticles and account for the observed dark matter density. The annihilation cross-section determines the residual symmetric component of dark matter, which may give rise to annihilation signals during CMB and inside haloes today. We consider dark matter with long-range interactions, in particular dark matter coupled to a light vector or scalar force mediator. We compute the couplings required to attain a final antiparticle-to-particle ratio after the thermal freeze-out of themore » annihilation processes in the early universe, and then estimate the late-time annihilation signals. We show that, due to the Sommerfeld enhancement, highly asymmetric dark matter with long-range interactions can have a significant annihilation rate, potentially larger than symmetric dark matter of the same mass with contact interactions. We discuss caveats in this estimation, relating to the formation of stable bound states. Finally, we consider the non-relativistic partial-wave unitarity bound on the inelastic cross-section, we discuss why it can be realised only by long-range interactions, and showcase the importance of higher partial waves in this regime of large inelasticity. We derive upper bounds on the mass of symmetric and asymmetric thermal-relic dark matter for s -wave and p -wave annihilation, and exhibit how these bounds strengthen as the dark asymmetry increases.« less

Upper bounds on the error probabilities and asymptotic error exponents in quantum multiple state discrimination

NASA Astrophysics Data System (ADS)

Audenaert, Koenraad M. R.; Mosonyi, Milán

2014-10-01

We consider the multiple hypothesis testing problem for symmetric quantum state discrimination between r given states σ1, …, σr. By splitting up the overall test into multiple binary tests in various ways we obtain a number of upper bounds on the optimal error probability in terms of the binary error probabilities. These upper bounds allow us to deduce various bounds on the asymptotic error rate, for which it has been hypothesized that it is given by the multi-hypothesis quantum Chernoff bound (or Chernoff divergence) C(σ1, …, σr), as recently introduced by Nussbaum and Szkoła in analogy with Salikhov's classical multi-hypothesis Chernoff bound. This quantity is defined as the minimum of the pairwise binary Chernoff divergences min _{j

Possible Evidence of Amide Bond Formation Between Sinapinic Acid and Lysine-Containing Bacterial Proteins by Matrix-Assisted Laser Desorption/Ionization (MALDI) at 355 nm

NASA Astrophysics Data System (ADS)

Fagerquist, Clifton K.; Sultan, Omar; Carter, Michelle Q.

2012-12-01

We previously reported the apparent formation of matrix adducts of 3,5-dimethoxy-4-hydroxy-cinnamic acid (sinapinic acid or SA) via covalent attachment to disulfide bond-containing proteins (HdeA, Hde, and YbgS) from bacterial cell lysates ionized by matrix-assisted laser desorption/ionization (MALDI) time-of-flight-time-of-flight tandem mass spectrometry (TOF-TOF-MS/MS) and post-source decay (PSD). We also reported the absence of adduct formation when using α-cyano-4-hydroxycinnamic acid (CHCA) matrix. Further mass spectrometric analysis of disulfide-intact and disulfide-reduced over-expressed HdeA and HdeB proteins from lysates of gene-inserted E. coli plasmids suggests covalent attachment of SA occurs not at cysteine residues but at lysine residues. In this revised hypothesis, the attachment of SA is preceded by formation of a solid phase ammonium carboxylate salt between SA and accessible lysine residues of the protein during sample preparation under acidic conditions. Laser irradiation at 355 nm of the dried sample spot results in equilibrium retrogradation followed by nucleophilic attack by the amine group of lysine at the carbonyl group of SA and subsequent amide bond formation and loss of water. The absence of CHCA adducts suggests that the electron-withdrawing effect of the α-cyano group of this matrix may inhibit salt formation and/or amide bond formation. This revised hypothesis is supported by dissociative loss of SA (-224 Da) and the amide-bound SA (-206 Da) from SA-adducted HdeA and HdeB ions by MS/MS (PSD). It is proposed that cleavage of the amide-bound SA from the lysine side-chain occurs via rearrangement involving a pentacyclic transition state followed by hydrogen abstraction/migration and loss of 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ynal (-206 Da).

Observation of topologically protected bound states in photonic quantum walks.

PubMed

Kitagawa, Takuya; Broome, Matthew A; Fedrizzi, Alessandro; Rudner, Mark S; Berg, Erez; Kassal, Ivan; Aspuru-Guzik, Alán; Demler, Eugene; White, Andrew G

2012-06-06

Topological phases exhibit some of the most striking phenomena in modern physics. Much of the rich behaviour of quantum Hall systems, topological insulators, and topological superconductors can be traced to the existence of robust bound states at interfaces between different topological phases. This robustness has applications in metrology and holds promise for future uses in quantum computing. Engineered quantum systems--notably in photonics, where wavefunctions can be observed directly--provide versatile platforms for creating and probing a variety of topological phases. Here we use photonic quantum walks to observe bound states between systems with different bulk topological properties and demonstrate their robustness to perturbations--a signature of topological protection. Although such bound states are usually discussed for static (time-independent) systems, here we demonstrate their existence in an explicitly time-dependent situation. Moreover, we discover a new phenomenon: a topologically protected pair of bound states unique to periodically driven systems.

Routes to formation of highly excited neutral atoms in the break-up of strongly driven hydrogen molecule

NASA Astrophysics Data System (ADS)

Emmanouilidou, Agapi

2012-06-01

We present a theoretical quasiclassical treatment of the formation, during Coulomb explosion, of highly excited neutral H atoms for strongly-driven hydrogen molecule. This process, where after the laser field is turned off, one electron escapes to the continuum while the other occupies a Rydberg state, was recently reported in an experimental study in Phys. Rev. Lett 102, 113002 (2009). We find that two-electron effects are important in order to correctly account for all pathways leading to highly excited neutral hydrogen formation [1]. We identify two pathways where the electron that escapes to the continuum does so either very quickly or after remaining bound for a few periods of the laser field. These two pathways of highly excited neutral H formation have distinct traces in the probability distribution of the escaping electron momentum components. [4pt] [1] A. Emmanouilidou, C. Lazarou, A. Staudte and U. Eichmann, Phys. Rev. A (Rapid) 85 011402 (2012).

A Biomimetic Nickel Complex with a Reduced CO2 Ligand Generated by Formate Deprotonation and Its Behaviour towards CO2.

PubMed

Zimmermann, Philipp; Hoof, Santina; Braun-Cula, Beatrice; Herwig, Christian; Limberg, Christian

2018-04-10

Reduced CO 2 species are key intermediates in a variety of natural and synthetic processes. In the majority of systems, however, they elude isolation or characterisation owing to high reactivity or limited accessibility (heterogeneous systems), and their formulations thus often remain uncertain or are based on calculations only. We herein report on a Ni-CO 2 2- complex that is unique in many ways. While its structural and electronic features help understand the CO 2 -bound state in Ni,Fe carbon monoxide dehydrogenases, its reactivity sheds light on how CO 2 can be converted into CO/CO 3 2- by nickel complexes. In addition, the complex was generated by a rare example of formate β-deprotonation, a mechanistic step relevant to the nickel-catalysed conversion of H x CO y z- at electrodes and formate oxidation in formate dehydrogenases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Formation tracker design of multiple mobile robots with wheel perturbations: adaptive output-feedback approach

NASA Astrophysics Data System (ADS)

Yoo, Sung Jin

2016-11-01

This paper presents a theoretical design approach for output-feedback formation tracking of multiple mobile robots under wheel perturbations. It is assumed that these perturbations are unknown and the linear and angular velocities of the robots are unmeasurable. First, adaptive state observers for estimating unmeasurable velocities of the robots are developed under the robots' kinematics and dynamics including wheel perturbation effects. Then, we derive a virtual-structure-based formation tracker scheme according to the observer dynamic surface design procedure. The main difficulty of the output-feedback control design is to manage the coupling problems between unmeasurable velocities and unknown wheel perturbation effects. These problems are avoided by using the adaptive technique and the function approximation property based on fuzzy logic systems. From the Lyapunov stability analysis, it is shown that point tracking errors of each robot and synchronisation errors for the desired formation converge to an adjustable neighbourhood of the origin, while all signals in the controlled closed-loop system are semiglobally uniformly ultimately bounded.

Droplet states in quantum XXZ spin systems on general graphs

NASA Astrophysics Data System (ADS)

Fischbacher, C.; Stolz, G.

2018-05-01

We study XXZ spin systems on general graphs. In particular, we describe the formation of droplet states near the bottom of the spectrum in the Ising phase of the model, where the Z-term dominates the XX-term. As key tools, we use particle number conservation of XXZ systems and symmetric products of graphs with their associated adjacency matrices and Laplacians. Of particular interest to us are strips and multi-dimensional Euclidean lattices, for which we discuss the existence of spectral gaps above the droplet regime. We also prove a Combes-Thomas bound which shows that the eigenstates in the droplet regime are exponentially small perturbations of strict (classical) droplets.

Trions in bulk and monolayer materials: Faddeev equations and hyperspherical harmonics.

PubMed

Filikhin, I; Kezerashvili, R Ya; Tsiklauri, Sh M; Vlahovic, B

2018-03-23

The negatively T - and positively T + charged trions in bulk and monolayer semiconductors are studied in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing the Faddeev equation with the Coulomb potential in 3D configuration space. Results of calculations of the binding energies for T - are consistent with previous computational studies, while the T + is unbound for all considered cases. The binding energies of trions in monolayer semiconductors are calculated using the method of hyperspherical harmonics by employing the Keldysh potential. It is shown that 2D T - and T + trions are bound and the binding energy of the positive trion is always greater than for the negative trion due to the heavier effective mass of holes. Our calculations demonstrate that screening effects play an important role in the formation of bound states of trions in 2D semiconductors.

Transient response in granular bounded heap flows

NASA Astrophysics Data System (ADS)

Xiao, Hongyi; Ottino, Julio M.; Lueptow, Richard M.; Umbanhowar, Paul B.

2017-11-01

Heap formation, a canonical granular flow, is common in industry and is also found in nature. Here, we study the transition between steady flow states in quasi-2D bounded heaps by suddenly changing the feed rate from one fixed value to another. During the transition, in both experiments and discrete element method simulations, an additional wedge of flowing particles propagates over the rising free surface. The downstream edge of the wedge - the wedge front - moves downstream with velocity inversely proportional to the square root of time. An additional longer duration transient process continues after the wedge front reaches the downstream wall. The transient flux profile during the entire transition is well modeled by a diffusion-like equation derived from local mass balance and a local linear relation between the flux and the surface slope. Scalings for the transient kinematics during the flow transitions are developed based on the flux profiles. Funded by NSF Grant CBET-1511450.

Trions in bulk and monolayer materials: Faddeev equations and hyperspherical harmonics

NASA Astrophysics Data System (ADS)

Filikhin, I.; Kezerashvili, R. Ya; Tsiklauri, Sh M.; Vlahovic, B.

2018-03-01

The negatively T - and positively T + charged trions in bulk and monolayer semiconductors are studied in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing the Faddeev equation with the Coulomb potential in 3D configuration space. Results of calculations of the binding energies for T - are consistent with previous computational studies, while the T + is unbound for all considered cases. The binding energies of trions in monolayer semiconductors are calculated using the method of hyperspherical harmonics by employing the Keldysh potential. It is shown that 2D T - and T + trions are bound and the binding energy of the positive trion is always greater than for the negative trion due to the heavier effective mass of holes. Our calculations demonstrate that screening effects play an important role in the formation of bound states of trions in 2D semiconductors.

Holo Structure and Steady State Kinetics of the Thiazolinyl Imine Reductases for Siderophore Biosynthesis

PubMed Central

Meneely, Kathleen M.; Ronnebaum, Trey A.; Riley, Andrew P.; Prisinzano, Thomas E.; Lamb, Audrey L.

2016-01-01

Thiazolinyl imine reductases catalyze the NADPH-dependent reduction of a thiazoline to a thiazolidine, a required step in the formation of the siderophores yersiniabactin (Yersinia spp.) and pyochelin (Pseudomonas aeruginosa). These stand-alone nonribosomal peptide tailoring domains are structural homologues of sugar oxidoreductases. Two closed structures of the thiazolinyl imine reductase from Yersinia enterocolitica (Irp3) are presented here: an NADP+-bound structure to 1.45 Å resolution and a holo structure to 1.28 Å resolution with NADP+ and a substrate analogue bound. Michaelis—Menten kinetics were measured using the same substrate analogue and the homologue from P. aeruginosa, PchG. The data presented here support the hypothesis that tyrosine 128 is the likely general acid residue for catalysis and also highlight the phosphopantetheine tunnel for tethering of the substrate to the nonribosomal peptide synthetase module during assembly line biosynthesis of the siderophore. PMID:27601130

Redox Proteomics of Protein-bound Methionine Oxidation*

PubMed Central

Ghesquière, Bart; Jonckheere, Veronique; Colaert, Niklaas; Van Durme, Joost; Timmerman, Evy; Goethals, Marc; Schymkowitz, Joost; Rousseau, Frederic; Vandekerckhove, Joël; Gevaert, Kris

2011-01-01

We here present a new method to measure the degree of protein-bound methionine sulfoxide formation at a proteome-wide scale. In human Jurkat cells that were stressed with hydrogen peroxide, over 2000 oxidation-sensitive methionines in more than 1600 different proteins were mapped and their extent of oxidation was quantified. Meta-analysis of the sequences surrounding the oxidized methionine residues revealed a high preference for neighboring polar residues. Using synthetic methionine sulfoxide containing peptides designed according to the observed sequence preferences in the oxidized Jurkat proteome, we discovered that the substrate specificity of the cellular methionine sulfoxide reductases is a major determinant for the steady-state of methionine oxidation. This was supported by a structural modeling of the MsrA catalytic center. Finally, we applied our method onto a serum proteome from a mouse sepsis model and identified 35 in vivo methionine oxidation events in 27 different proteins. PMID:21406390

STATIC QUARK ANTI-QUARK FREE AND INTERNAL ENERGY IN 2-FLAVOR QCD AND BOUND STATES IN THE QGP.

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

ZANTOW, F.; KACZMAREK, O.

2005-07-25

We present results on heavy quark free energies in 2-flavour QCD. The temperature dependence of the interaction between static quark anti-quark pairs will be analyzed in terms of temperature dependent screening radii, which give a first estimate on the medium modification of (heavy quark) bound states in the quark gluon plasma. Comparing those radii to the (zero temperature) mean squared charge radii of chasmonium states indicates that the J/{Psi} may survive the phase transition as a bound state, while {chi}{sub c} and {Psi}{prime} are expected to show significant thermal modifications at temperatures close to the transition. Furthermore we will analyzemore » the relation between heavy quark free energies, entropy contributions and internal energy and discuss their relation to potential models used to analyze the melting of heavy quark bound states above the deconfinement temperature. Results of different groups and various potential models for bound states in the deconfined phase of QCD are compared.« less

Spin-orbit force, recoil corrections, and possible BB¯* and DD¯* molecular states

NASA Astrophysics Data System (ADS)

Zhao, Lu; Ma, Li; Zhu, Shi-Lin

2014-05-01

In the framework of the one-boson exchange model, we have calculated the effective potentials between two heavy mesons BB¯* and DD¯* from the t- and u-channel π-, η-, ρ-, ω-, and σ-meson exchanges with four kinds of quantum number: I=0, JPC=1++; I =0, JPC=1+-; I =1, JPC=1++; I =1, JPC=1+-. We keep the recoil corrections to the BB¯* and DD¯* systems up to O(1/M2). The spin-orbit force appears at O(/1M), which turns out to be important for the very loosely bound molecular states. Our numerical results show that the momentum-related corrections are unfavorable to the formation of the molecular states in the I =0, JPC=1++ and I =1, JPC=1+- channels in the DD¯* system.

Bipolaronic charge density waves, polaronic spin density waves and high Tc superconductivity

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

Aubry, S.

1992-01-01

At large enough electron phonon coupling, the existence of bipolaronic, polaronic and mixed states is rigorously proven for the adiabatic Holstein model at any dimension and any band filling. The ground-state is one of them which then prove the existence of insulating Bipolaronic Charge Density Waves. The role of the quantum lattice fluctuations is analysed and found to be neglegible in that regime but to become essential in case of phonon softening then favoring the occurence of superconductivity. When a strong Hubbard term is also present, the bipolarons break into polorons and the ground state is expected to be amore » polaronic spin density wave. If the repulsive Hubbard term is comparable to the electron-phonon coupling, the energy for breaking a bipoloron into two polarons can become small and we get instead of these two degenerate structures, a pait of polarons bounded by a spin resonance which we call spin resonant bipolaron''. This resonant bipolaron is still strongly bound, but the role of the quantum lattice fluctuations becomes now very important and yields a sharp broadening of the bandwidth of this resonant bipolarona. Thus, the strong quantum character of these resonant bipolarons could prevent their localization into real space structures which could be insulating bipolaronic CDWs or polaronic SDWS, then favoring the formation of a superconducting coherent state with a possible high {Tc}.« less

Bipolaronic charge density waves, polaronic spin density waves and high {Tc} superconductivity

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

Aubry, S.

1992-09-01

At large enough electron phonon coupling, the existence of bipolaronic, polaronic and mixed states is rigorously proven for the adiabatic Holstein model at any dimension and any band filling. The ground-state is one of them which then prove the existence of insulating Bipolaronic Charge Density Waves. The role of the quantum lattice fluctuations is analysed and found to be neglegible in that regime but to become essential in case of phonon softening then favoring the occurence of superconductivity. When a strong Hubbard term is also present, the bipolarons break into polorons and the ground state is expected to be amore » polaronic spin density wave. If the repulsive Hubbard term is comparable to the electron-phonon coupling, the energy for breaking a bipoloron into two polarons can become small and we get instead of these two degenerate structures, a pait of polarons bounded by a spin resonance which we call ``spin resonant bipolaron``. This resonant bipolaron is still strongly bound, but the role of the quantum lattice fluctuations becomes now very important and yields a sharp broadening of the bandwidth of this resonant bipolarona. Thus, the strong quantum character of these resonant bipolarons could prevent their localization into real space structures which could be insulating bipolaronic CDWs or polaronic SDWS, then favoring the formation of a superconducting coherent state with a possible high {Tc}.« less

Observation of three-photon bound states in a quantum nonlinear medium

NASA Astrophysics Data System (ADS)

Liang, Qi-Yu; Venkatramani, Aditya V.; Cantu, Sergio H.; Nicholson, Travis L.; Gullans, Michael J.; Gorshkov, Alexey V.; Thompson, Jeff D.; Chin, Cheng; Lukin, Mikhail D.; Vuletić, Vladan

2018-02-01

Bound states of massive particles, such as nuclei, atoms, or molecules, constitute the bulk of the visible world around us. By contrast, photons typically only interact weakly. We report the observation of traveling three-photon bound states in a quantum nonlinear medium where the interactions between photons are mediated by atomic Rydberg states. Photon correlation and conditional phase measurements reveal the distinct bunching and phase features associated with three-photon and two-photon bound states. Such photonic trimers and dimers possess shape-preserving wave functions that depend on the constituent photon number. The observed bunching and strongly nonlinear optical phase are described by an effective field theory of Rydberg-induced photon-photon interactions. These observations demonstrate the ability to realize and control strongly interacting quantum many-body states of light.

Transfer Function Bounds for Partial-unit-memory Convolutional Codes Based on Reduced State Diagram

NASA Technical Reports Server (NTRS)

Lee, P. J.

1984-01-01

The performance of a coding system consisting of a convolutional encoder and a Viterbi decoder is analytically found by the well-known transfer function bounding technique. For the partial-unit-memory byte-oriented convolutional encoder with m sub 0 binary memory cells and (k sub 0 m sub 0) inputs, a state diagram of 2(K) (sub 0) was for the transfer function bound. A reduced state diagram of (2 (m sub 0) +1) is used for easy evaluation of transfer function bounds for partial-unit-memory codes.

Vortices and gate-tunable bound states in a topological insulator coupled to superconducting leads

NASA Astrophysics Data System (ADS)

Finck, Aaron; Kurter, C.; Hor, Y. S.; van Harlingen, D. J.

2014-03-01

It has been predicted that zero energy Majorana bound states can be found in the core of vortices within topological superconductors. Here, we report on Andreev spectroscopy measurements of the topological insulator Bi2Se3 with a normal metal lead and one or more niobium leads. The niobium induces superconductivity in the Bi2Se3 through the proximity effect, leading to both signatures of Andreev reflection and a prominent re-entrant resistance effect. When a large magnetic field is applied perpendicular to the surface of the Bi2Se3, we observe multiple abrupt changes in the subgap conductance that are accompanied by sharp peaks in the dynamical resistance. These peaks are very sensitive to changes in magnetic field and disappear at temperatures associated with the critical temperature of the induced superconductivity. The appearance of the transitions and peaks can be tuned by a top gate. At high magnetic fields, we also find evidence of gate-tunable states, which can lead to stable zero-bias conductance peaks. We interpret our results in terms of a transition occurring within the proximity effect region of the topological insulator, likely due to the formation of vortices. We acknowledge support from Microsoft Project Q.

Distinguishing Majorana bound states from localized Andreev bound states by interferometry

NASA Astrophysics Data System (ADS)

Hell, Michael; Flensberg, Karsten; Leijnse, Martin

2018-04-01

Experimental evidence for Majorana bound states (MBSs) is so far mainly based on the robustness of a zero-bias conductance peak. However, similar features can also arise due to Andreev bound states (ABSs) localized at the end of an island. We show that these two scenarios can be distinguished by an interferometry experiment based on embedding a Coulomb-blockaded island into an Aharonov-Bohm ring. For two ABSs, when the ground state is nearly degenerate, cotunneling can change the state of the island, and interference is suppressed. By contrast, for two MBSs the ground state is nondegenerate, and cotunneling has to preserve the island state, which leads to h /e -periodic conductance oscillations with magnetic flux. Such interference setups can be realized with semiconducting nanowires or two-dimensional electron gases with proximity-induced superconductivity and may also be a useful spectroscopic tool for parity-flip mechanisms.

Universal bounds on current fluctuations.

PubMed

Pietzonka, Patrick; Barato, Andre C; Seifert, Udo

2016-05-01

For current fluctuations in nonequilibrium steady states of Markovian processes, we derive four different universal bounds valid beyond the Gaussian regime. Different variants of these bounds apply to either the entropy change or any individual current, e.g., the rate of substrate consumption in a chemical reaction or the electron current in an electronic device. The bounds vary with respect to their degree of universality and tightness. A universal parabolic bound on the generating function of an arbitrary current depends solely on the average entropy production. A second, stronger bound requires knowledge both of the thermodynamic forces that drive the system and of the topology of the network of states. These two bounds are conjectures based on extensive numerics. An exponential bound that depends only on the average entropy production and the average number of transitions per time is rigorously proved. This bound has no obvious relation to the parabolic bound but it is typically tighter further away from equilibrium. An asymptotic bound that depends on the specific transition rates and becomes tight for large fluctuations is also derived. This bound allows for the prediction of the asymptotic growth of the generating function. Even though our results are restricted to networks with a finite number of states, we show that the parabolic bound is also valid for three paradigmatic examples of driven diffusive systems for which the generating function can be calculated using the additivity principle. Our bounds provide a general class of constraints for nonequilibrium systems.

Family of nonlocal bound entangled states

NASA Astrophysics Data System (ADS)

Yu, Sixia; Oh, C. H.

2017-03-01

Bound entanglement, being entangled yet not distillable, is essential to our understanding of the relations between nonlocality and entanglement besides its applications in certain quantum information tasks. Recently, bound entangled states that violate a Bell inequality have been constructed for a two-qutrit system, disproving a conjecture by Peres that bound entanglement is local. Here we construct this kind of nonlocal bound entangled state for all finite dimensions larger than two, making possible their experimental demonstration in most general systems. We propose a Bell inequality, based on a Hardy-type argument for nonlocality, and a steering inequality to identify their nonlocality. We also provide a family of entanglement witnesses to detect their entanglement beyond the Bell inequality and the steering inequality.

Spinon confinement in a quasi-one-dimensional XXZ Heisenberg antiferromagnet

NASA Astrophysics Data System (ADS)

Lake, Bella; Bera, Anup K.; Essler, Fabian H. L.; Vanderstraeten, Laurens; Hubig, Claudius; Schollwock, Ulrich; Islam, A. T. M. Nazmul; Schneidewind, Astrid; Quintero-Castro, Diana L.

Half-integer spin Heisenberg chains constitute a key paradigm for quantum number fractionalization: flipping a spin creates a minimum of two elementary spinon excitations. These have been observed in numerous experiments. We report on inelastic neutron scattering experiments on the quasi-one-dimensional anisotropic spin-1/2 Heisenberg antiferromagnet SrCo2V2O8. These reveal a mechanism for temperature-induced spinon confinement, manifesting itself in the formation of sequences of spinon bound states. A theoretical description of this effect is achieved by a combination of analytical and numerical methods.

Network formation: neighborhood structures, establishment costs, and distributed learning.

PubMed

Chasparis, Georgios C; Shamma, Jeff S

2013-12-01

We consider the problem of network formation in a distributed fashion. Network formation is modeled as a strategic-form game, where agents represent nodes that form and sever unidirectional links with other nodes and derive utilities from these links. Furthermore, agents can form links only with a limited set of neighbors. Agents trade off the benefit from links, which is determined by a distance-dependent reward function, and the cost of maintaining links. When each agent acts independently, trying to maximize its own utility function, we can characterize “stable” networks through the notion of Nash equilibrium. In fact, the introduced reward and cost functions lead to Nash equilibria (networks), which exhibit several desirable properties such as connectivity, bounded-hop diameter, and efficiency (i.e., minimum number of links). Since Nash networks may not necessarily be efficient, we also explore the possibility of “shaping” the set of Nash networks through the introduction of state-based utility functions. Such utility functions may represent dynamic phenomena such as establishment costs (either positive or negative). Finally, we show how Nash networks can be the outcome of a distributed learning process. In particular, we extend previous learning processes to so-called “state-based” weakly acyclic games, and we show that the proposed network formation games belong to this class of games.

Single-particle trajectories reveal two-state diffusion-kinetics of hOGG1 proteins on DNA.

PubMed

Vestergaard, Christian L; Blainey, Paul C; Flyvbjerg, Henrik

2018-03-16

We reanalyze trajectories of hOGG1 repair proteins diffusing on DNA. A previous analysis of these trajectories with the popular mean-squared-displacement approach revealed only simple diffusion. Here, a new optimal estimator of diffusion coefficients reveals two-state kinetics of the protein. A simple, solvable model, in which the protein randomly switches between a loosely bound, highly mobile state and a tightly bound, less mobile state is the simplest possible dynamic model consistent with the data. It yields accurate estimates of hOGG1's (i) diffusivity in each state, uncorrupted by experimental errors arising from shot noise, motion blur and thermal fluctuations of the DNA; (ii) rates of switching between states and (iii) rate of detachment from the DNA. The protein spends roughly equal time in each state. It detaches only from the loosely bound state, with a rate that depends on pH and the salt concentration in solution, while its rates for switching between states are insensitive to both. The diffusivity in the loosely bound state depends primarily on pH and is three to ten times higher than in the tightly bound state. We propose and discuss some new experiments that take full advantage of the new tools of analysis presented here.

Conserved active site residues limit inhibition of a copper-containing nitrite reductase by small molecules.

PubMed

Tocheva, Elitza I; Eltis, Lindsay D; Murphy, Michael E P

2008-04-15

The interaction of copper-containing dissimilatory nitrite reductase from Alcaligenes faecalis S-6 ( AfNiR) with each of five small molecules was studied using crystallography and steady-state kinetics. Structural studies revealed that each small molecule interacted with the oxidized catalytic type 2 copper of AfNiR. Three small molecules (formate, acetate and nitrate) mimic the substrate by having at least two oxygen atoms for bidentate coordination to the type 2 copper atom. These three anions bound to the copper ion in the same asymmetric, bidentate manner as nitrite. Consistent with their weak inhibition of the enzyme ( K i >50 mM), the Cu-O distances in these AfNiR-inhibitor complexes were approximately 0.15 A longer than that observed in the AfNiR-nitrite complex. The binding mode of each inhibitor is determined in part by steric interactions with the side chain of active site residue Ile257. Moreover, the side chain of Asp98, a conserved residue that hydrogen bonds to type 2 copper-bound nitrite and nitric oxide, was either disordered or pointed away from the inhibitors. Acetate and formate inhibited AfNiR in a mixed fashion, consistent with the occurrence of second acetate binding site in the AfNiR-acetate complex that occludes access to the type 2 copper. A fourth small molecule, nitrous oxide, bound to the oxidized metal in a side-on fashion reminiscent of nitric oxide to the reduced copper. Nevertheless, nitrous oxide bound at a farther distance from the metal. The fifth small molecule, azide, inhibited the reduction of nitrite by AfNiR most strongly ( K ic = 2.0 +/- 0.1 mM). This ligand bound to the type 2 copper center end-on with a Cu-N c distance of approximately 2 A, and was the only inhibitor to form a hydrogen bond with Asp98. Overall, the data substantiate the roles of Asp98 and Ile257 in discriminating substrate from other small anions.

Instabilities and pattern formation on the pore scale

NASA Astrophysics Data System (ADS)

Juel, Anne

What links a baby's first breath to adhesive debonding, enhanced oil recovery, or even drop-on-demand devices? All these processes involve moving or expanding bubbles displacing fluid in a confined space, bounded by either rigid or elastic walls. In this talk, we show how spatial confinement may either induce or suppress interfacial instabilities and pattern formation in such flows. We demonstrate that a simple change in the bounding geometry can radically alter the behaviour of a fluid-displacing air finger both in rigid and elastic vessels. A rich array of propagation modes, including steady and oscillatory fingers, is uncovered when air displaces oil from axially uniform tubes that have local variations in flow resistance within their cross-sections. Moreover, we show that the experimentally observed states can all be captured by a two-dimensional depth-averaged model for bubble propagation through wide channels. Viscous fingering in Hele-Shaw cells is a classical and widely studied fluid-mechanical instability: when air is injected into the narrow, liquid-filled gap between parallel rigid plates, the axisymmetrically expanding air-liquid interface tends to be unstable to non-axisymmetric disturbances. We show how the introduction of wall elasticity (via the replacement of the upper bounding plate by an elastic membrane) can weaken or even suppress the fingering instability by allowing changes in cell confinement through the flow-induced deflection of the boundary. The presence of a deformable boundary also makes the system prone to additional solid-mechanical instabilities, and these wrinkling instabilities can in turn enhance viscous fingering. The financial support of EPSRC and the Leverhulme Trust is gratefully acknowledged.

Spatiotemporal evolution in a (2+1)-dimensional chemotaxis model

NASA Astrophysics Data System (ADS)

Banerjee, Santo; Misra, Amar P.; Rondoni, L.

2012-01-01

Simulations are performed to investigate the nonlinear dynamics of a (2+1)-dimensional chemotaxis model of Keller-Segel (KS) type, with a logistic growth term. Because of its ability to display auto-aggregation, the KS model has been widely used to simulate self-organization in many biological systems. We show that the corresponding dynamics may lead to steady-states, to divergencies in a finite time as well as to the formation of spatiotemporal irregular patterns. The latter, in particular, appears to be chaotic in part of the range of bounded solutions, as demonstrated by the analysis of wavelet power spectra. Steady-states are achieved with sufficiently large values of the chemotactic coefficient (χ) and/or with growth rates r below a critical value rc. For r>rc, the solutions of the differential equations of the model diverge in a finite time. We also report on the pattern formation regime, for different values of χ, r and of the diffusion coefficient D.

Theoretical studies on atmospheric chemistry of HFE-245mc and perfluoro-ethyl formate: Reaction with OH radicals, atmospheric fate of alkoxy radical and global warming potential

NASA Astrophysics Data System (ADS)

Lily, Makroni; Baidya, Bidisha; Chandra, Asit K.

2017-02-01

Theoretical studies have been performed on the kinetics, mechanism and thermochemistry of the hydrogen abstraction reactions of CF3CF2OCH3 (HFE-245mc) and CF3CF2OCHO with OH radical using DFT based M06-2X method. IRC calculation shows that both hydrogen abstraction reactions proceed via weakly bound hydrogen-bonded complex preceding to the formation of transition state. The rate coefficients calculated by canonical transition state theory along with Eckart's tunnelling correction at 298 K: k1(CF3CF2OCH3 + OH) = 1.09 × 10-14 and k2(CF3CF2OCHO + OH) = 1.03 × 10-14 cm3 molecule-1 s-1 are in very good agreement with the experimental values. The atmospheric implications of CF3CF2OCH3 and CF3CF2OCHO are also discussed.

Affect influences feature binding in memory: Trading between richness and strength of memory representations.

PubMed

Spachtholz, Philipp; Kuhbandner, Christof; Pekrun, Reinhard

2016-10-01

Research has shown that long-term memory representations of objects are formed as a natural product of perception even without any intentional memorization. It is not known, however, how rich these representations are in terms of the number of bound object features. In particular, because feature binding rests on resource-limited processes, there may be a context-dependent trade-off between the quantity of stored features and their memory strength. The authors examined whether affective state may bring about such a trade-off. Participants incidentally encoded pictures of real-world objects while experiencing positive or negative affect, and the authors later measured memory for 2 features. Results showed that participants traded between richness and strength of memory representations as a function of affect, with positive affect tuning memory formation toward richness and negative affect tuning memory formation toward strength. These findings demonstrate that memory binding is a flexible process that is modulated by affective state. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Upper bounds on the error probabilities and asymptotic error exponents in quantum multiple state discrimination

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

Audenaert, Koenraad M. R., E-mail: koenraad.audenaert@rhul.ac.uk; Department of Physics and Astronomy, University of Ghent, S9, Krijgslaan 281, B-9000 Ghent; Mosonyi, Milán, E-mail: milan.mosonyi@gmail.com

2014-10-01

We consider the multiple hypothesis testing problem for symmetric quantum state discrimination between r given states σ₁, …, σ{sub r}. By splitting up the overall test into multiple binary tests in various ways we obtain a number of upper bounds on the optimal error probability in terms of the binary error probabilities. These upper bounds allow us to deduce various bounds on the asymptotic error rate, for which it has been hypothesized that it is given by the multi-hypothesis quantum Chernoff bound (or Chernoff divergence) C(σ₁, …, σ{sub r}), as recently introduced by Nussbaum and Szkoła in analogy with Salikhov'smore » classical multi-hypothesis Chernoff bound. This quantity is defined as the minimum of the pairwise binary Chernoff divergences min{sub j« less

The nucleotide-free state of heterotrimeric G proteins α-subunit adopts a highly stable conformation.

PubMed

Andhirka, Sai Krishna; Vignesh, Ravichandran; Aradhyam, Gopala Krishna

2017-08-01

Deciphering the mechanism of activation of heterotrimeric G proteins by their cognate receptors continues to be an intriguing area of research. The recently solved crystal structure of the ternary complex captured the receptor-bound α-subunit in an open conformation, without bound nucleotide has improved our understanding of the activation process. Despite these advancements, the mechanism by which the receptor causes GDP release from the α-subunit remains elusive. To elucidate the mechanism of activation, we studied guanine nucleotide-induced structural stability of the α-subunit (in response to thermal/chaotrope-mediated stress). Inherent stabilities of the inactive (GDP-bound) and active (GTP-bound) forms contribute antagonistically to the difference in conformational stability whereas the GDP-bound protein is able to switch to a stable intermediate state, GTP-bound protein loses this ability. Partial perturbation of the protein fold reveals the underlying influence of the bound nucleotide providing an insight into the mechanism of activation. An extra stable, pretransition intermediate, 'empty pocket' state (conformationally active-state like) in the unfolding pathway of GDP-bound protein mimics a gating system - the activation process having to overcome this stable intermediate state. We demonstrate that a relatively more complex conformational fold of the GDP-bound protein is at the core of the gating system. We report capturing this threshold, 'metastable empty pocket' conformation (the gate) of α-subunit of G protein and hypothesize that the receptor activates the G protein by enabling it to achieve this structure through mild structural perturbation. © 2017 Federation of European Biochemical Societies.

Formation of ultracold molecules induced by a high-power single frequency fiber laser

NASA Astrophysics Data System (ADS)

Fernandes Passagem, Henry; Colin-Rodriguez, Ricardo; Ventura da Silva, Paulo; Bouloufa-Maafa, Nadia; Dulieu, Olivier; Marcassa, Luis

2017-04-01

Photoassociation of a pair of ultracold atoms is a quite simple and rapid approach for cold molecule formation. The main limitation of PA is that the latter step is incoherent, so that the population of the created molecules is spread over many vibrational levels with weak or moderate binding energies. If the excited electronic molecular state exhibits a peculiar feature at short internuclear distance like a potential barrier or an avoided crossing, the population of deeply-bound ground state levels may be significantly enhanced. In this work, the influence of a high-power single frequency fiber laser on the formation of ultracold 85Rb2 molecules is investigated as a function of its frequency (in the 1062-1070 nm range) in a magneto optical trap. We found evidence for the formation of ground state 85Rb2 molecules in low vibrational levels (v <= 20) with a maximal rate of 104 s-1, induced by short-range photoassociation by the fiber laser followed by spontaneous emission. When this laser is used to set up a dipole trap, we measure an atomic loss rate at a wavelength far from the PA resonances only 4 times smaller than the one observed at a PA resonance wavelength. This work may have important consequences for atom trapping using lasers around 1060 nm. This work is supported by Grants 2013/02816-8 and 2014/24479-6, Sao Paulo Research Foundation (FAPESP).

Production of stoponium at the LHC

NASA Astrophysics Data System (ADS)

Kim, Chul; Idilbi, Ahmad; Mehen, Thomas; Yoon, Yeo Woong

2014-04-01

Although the Large Hadron Collider (LHC) has not observed supersymmetric (SUSY) partners of the Standard Model particles, their existence is not ruled out yet. One recently explored scenario in which there are light SUSY partners that have evaded current bounds from the LHC is that of a light long-lived stop quark. In this paper we consider light stop pair production at the LHC when the stop mass is between 200 and 400 GeV. If the stops are long-lived they can form a bound state, stoponium, which then undergoes two-body decays to Standard Model particles. By considering the near-threshold production of such a pair through the gluon-gluon fusion process and taking into account the strong Coulombic interactions responsible for the formation of this bound state, we obtain factorization theorems for the stop pair inclusive and differential production cross sections. We also perform a resummation of large threshold logarithms up to next-to-next-to-leading logarithmic accuracy using well-established renormalization group equations in an effective field theory methodology. These results are used to calculate the invariant mass distributions of two photons or two Z bosons coming from the decay of the stoponium at the LHC. For our choices of SUSY model parameters, the stoponium is not detectable above Standard Model backgrounds in γγ or ZZ at 8 TeV, but will be visible with 400 fb-1 of accumulated data if its mass is below 500 GeV when the LHC runs at 14 TeV.

Estimating inelastic heavy-particle - hydrogen collision data. II. Simplified model for ionic collisions and application to barium-hydrogen ionic collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-12-01

Aims: A simplified model is derived for estimating rate coefficients for inelastic processes in low-energy collisions of heavy particles with hydrogen, in particular, the rate coefficients with high and moderate values. Such processes are important for non-local thermodynamic equilibrium modeling of cool stellar atmospheres. Methods: The derived method is based on the asymptotic approach for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: It is found that the rate coefficients are expressed via statistical probabilities and reduced rate coefficients. It is shown that the reduced rate coefficients for neutralization and ion-pair formation processes depend on single electronic bound energies of an atomic particle, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to barium-hydrogen ionic collisions. For the first time, rate coefficients are evaluated for inelastic processes in Ba+ + H and Ba2+ + H- collisions for all transitions between the states from the ground and up to and including the ionic state. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/608/A33

Estimating inelastic heavy-particle-hydrogen collision data. I. Simplified model and application to potassium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-10-01

Aims: We derive a simplified model for estimating atomic data on inelastic processes in low-energy collisions of heavy-particles with hydrogen, in particular for the inelastic processes with high and moderate rate coefficients. It is known that these processes are important for non-LTE modeling of cool stellar atmospheres. Methods: Rate coefficients are evaluated using a derived method, which is a simplified version of a recently proposed approach based on the asymptotic method for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: The rate coefficients are found to be expressed via statistical probabilities and reduced rate coefficients. It turns out that the reduced rate coefficients for mutual neutralization and ion-pair formation processes depend on single electronic bound energies of an atom, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to potassium-hydrogen collisions. For the first time, rate coefficients are evaluated for inelastic processes in K+H and K++H- collisions for all transitions from ground states up to and including ionic states. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A147

Simplified phenomenology for colored dark sectors

NASA Astrophysics Data System (ADS)

El Hedri, Sonia; Kaminska, Anna; de Vries, Maikel; Zurita, Jose

2017-04-01

We perform a general study of the relic density and LHC constraints on simplified models where the dark matter coannihilates with a strongly interacting particle X. In these models, the dark matter depletion is driven by the self-annihilation of X to pairs of quarks and gluons through the strong interaction. The phenomenology of these scenarios therefore only depends on the dark matter mass and the mass splitting between dark matter and X as well as the quantum numbers of X. In this paper, we consider simplified models where X can be either a scalar, a fermion or a vector, as well as a color triplet, sextet or octet. We compute the dark matter relic density constraints taking into account Sommerfeld corrections and bound state formation. Furthermore, we examine the restrictions from thermal equilibrium, the lifetime of X and the current and future LHC bounds on X pair production. All constraints are comprehensively presented in the mass splitting versus dark matter mass plane. While the relic density constraints can lead to upper bounds on the dark matter mass ranging from 2 TeV to more than 10 TeV across our models, the prospective LHC bounds range from 800 to 1500 GeV. A full coverage of the strongly coannihilating dark matter parameter space would therefore require hadron colliders with significantly higher center-of-mass energies.

A search for ϕ meson nucleus bound state using antiproton annihilation on nucleus

NASA Astrophysics Data System (ADS)

Ohnishi, H.; Bühler, P.; Cargnelli, M.; Curceanu, C.; Guaraldo, C.; Hartmann, O.; Hicks, K.; Iwasaki, M.; Ishiwatari, T.; Kienle, P.; Marton, J.; Muto, R.; Naruki, M.; Niiyama, M.; Noumi, H.; Okada, S.; Vidal, A. Romero; Sakaguchi, A.; Sakuma, F.; Sawada, S.; Sirghi, D.; Sirghi, F.; Suzuki, K.; Tsukada, K.; Doce, O. Vazquez; Widmann, E.; Yokkaichi, S.; Zmeskal, J.

2012-12-01

The mass shift of the vector mesons in nuclei is known to be a powerful tool for investigating the mechanism of generating hadron mass from the QCD vacuum. The mechanism is known to be the spontaneous breaking of chiral symmetry. In 2007, KEK-PS E325 experiment reported about 3.4 % mass reduction of the ϕ meson in medium-heavy nuclei (Cu). This result is possibly one of the indications of the partial restoration of chiral symmetry in nuclei, however, unfortunately it is hard to make strong conclusions from the data. One of the ways to conclude the strength of the ϕ meson mass shift in nuclei will be by trying to produce only slowly moving ϕ mesons where the maximum nuclear matter effect can be probed. The observed mass reduction of the ϕ meson in the nucleus can be translated as the existence of an attractive force between ϕ meson and nucleus. Thus, one of the extreme conditions that can be achieved in the laboratory is indeed the formation of a ϕ-nucleus bound state, where the ϕ meson is "trapped" in the nucleus. The purpose of the experiment is to search for a ϕ-nucleus bound state and measure the binding energy of the system. We will demonstrate that a completely background-free missing-mass spectrum can be obtained efficiently by (bar{p}, φ) spectroscopy together with K + Λ tagging, using the primary reaction channel bar{p} p rightarrow φ φ. This paper gives an overview of the physics motivation and the detector concept, and explains the direction of the initial research and development effort.

A search for ϕ meson nucleus bound state using antiproton annihilation on nucleus

NASA Astrophysics Data System (ADS)

Ohnishi, H.; Bühler, P.; Cargnelli, M.; Curceanu, C.; Guaraldo, C.; Hartmann, O.; Hicks, K.; Iwasaki, M.; Ishiwatari, T.; Kienle, P.; Marton, J.; Muto, R.; Naruki, M.; Niiyama, M.; Noumi, H.; Okada, S.; Vidal, A. Romero; Sakaguchi, A.; Sakuma, F.; Sawada, S.; Sirghi, D.; Sirghi, F.; Suzuki, K.; Tsukada, K.; Doce, O. Vazquez; Widmann, E.; Yokkaichi, S.; Zmeskal, J.

The mass shift of the vector mesons in nuclei is known to be a powerful tool for investigating the mechanism of generating hadron mass from the QCD vacuum. The mechanism is known to be the spontaneous breaking of chiral symmetry. In 2007, KEK-PS E325 experiment reported about 3.4 % mass reduction of the ϕ meson in medium-heavy nuclei (Cu). This result is possibly one of the indications of the partial restoration of chiral symmetry in nuclei, however, unfortunately it is hard to make strong conclusions from the data. One of the ways to conclude the strength of the ϕ meson mass shift in nuclei will be by trying to produce only slowly moving ϕ mesons where the maximum nuclear matter effect can be probed. The observed mass reduction of the ϕ meson in the nucleus can be translated as the existence of an attractive force between ϕ meson and nucleus. Thus, one of the extreme conditions that can be achieved in the laboratory is indeed the formation of a ϕ-nucleus bound state, where the ϕ meson is "trapped" in the nucleus. The purpose of the experiment is to search for a ϕ-nucleus bound state and measure the binding energy of the system. We will demonstrate that a completely background-free missing-mass spectrum can be obtained efficiently by (bar{p}, φ) spectroscopy together with K + Λ tagging, using the primary reaction channel bar{p} p rightarrow φ φ. This paper gives an overview of the physics motivation and the detector concept, and explains the direction of the initial research and development effort.

Structural studies of Saccharomyces cerevesiae mitochondrial NADP-dependent isocitrate dehydrogenase in different enzymatic states reveal substantial conformational changes during the catalytic reaction.

PubMed

Peng, Yingjie; Zhong, Chen; Huang, Wei; Ding, Jianping

2008-09-01

Isocitrate dehydrogenases (IDHs) catalyze oxidative decarboxylation of isocitrate (ICT) into alpha-ketoglutarate (AKG). We report here the crystal structures of Saccharomyces cerevesiae mitochondrial NADP-IDH Idp1p in binary complexes with coenzyme NADP, or substrate ICT, or product AKG, and in a quaternary complex with NADPH, AKG, and Ca(2+), which represent different enzymatic states during the catalytic reaction. Analyses of these structures identify key residues involved in the binding of these ligands. Comparisons among these structures and with the previously reported structures of other NADP-IDHs reveal that eukaryotic NADP-IDHs undergo substantial conformational changes during the catalytic reaction. Binding or release of the ligands can cause significant conformational changes of the structural elements composing the active site, leading to rotation of the large domain relative to the small and clasp domains along two hinge regions (residues 118-124 and residues 284-287) while maintaining the integrity of its secondary structural elements, and thus, formation of at least three distinct overall conformations. Specifically, the enzyme adopts an open conformation when bound to NADP, a quasi-closed conformation when bound to ICT or AKG, and a fully closed conformation when bound to NADP, ICT, and Ca(2+) in the pseudo-Michaelis complex or with NADPH, AKG, and Ca(2+) in the product state. The conformational changes of eukaryotic NADP-IDHs are quite different from those of Escherichia coli NADP-IDH, for which significant conformational changes are observed only between two forms of the apo enzyme, suggesting that the catalytic mechanism of eukaryotic NADP-IDHs is more complex than that of EcIDH, and involves more fine-tuned conformational changes.

Structural studies of Saccharomyces cerevesiae mitochondrial NADP-dependent isocitrate dehydrogenase in different enzymatic states reveal substantial conformational changes during the catalytic reaction

PubMed Central

Peng, Yingjie; Zhong, Chen; Huang, Wei; Ding, Jianping

2008-01-01

Isocitrate dehydrogenases (IDHs) catalyze oxidative decarboxylation of isocitrate (ICT) into α-ketoglutarate (AKG). We report here the crystal structures of Saccharomyces cerevesiae mitochondrial NADP-IDH Idp1p in binary complexes with coenzyme NADP, or substrate ICT, or product AKG, and in a quaternary complex with NADPH, AKG, and Ca2+, which represent different enzymatic states during the catalytic reaction. Analyses of these structures identify key residues involved in the binding of these ligands. Comparisons among these structures and with the previously reported structures of other NADP-IDHs reveal that eukaryotic NADP-IDHs undergo substantial conformational changes during the catalytic reaction. Binding or release of the ligands can cause significant conformational changes of the structural elements composing the active site, leading to rotation of the large domain relative to the small and clasp domains along two hinge regions (residues 118–124 and residues 284–287) while maintaining the integrity of its secondary structural elements, and thus, formation of at least three distinct overall conformations. Specifically, the enzyme adopts an open conformation when bound to NADP, a quasi-closed conformation when bound to ICT or AKG, and a fully closed conformation when bound to NADP, ICT, and Ca2+ in the pseudo-Michaelis complex or with NADPH, AKG, and Ca2+ in the product state. The conformational changes of eukaryotic NADP-IDHs are quite different from those of Escherichia coli NADP-IDH, for which significant conformational changes are observed only between two forms of the apo enzyme, suggesting that the catalytic mechanism of eukaryotic NADP-IDHs is more complex than that of EcIDH, and involves more fine-tuned conformational changes. PMID:18552125

Probing Gαi1 Protein Activation at Single Amino Acid Resolution

PubMed Central

Sun, Dawei; Maeda, Shoji; Matkovic, Milos; Mendieta, Sandro; Mayer, Daniel; Dawson, Roger; Schertler, Gebhard F.X.; Madan Babu, M.; Veprintsev, Dmitry B.

2016-01-01

We present comprehensive single amino acid resolution maps of the residues stabilising the human Gαi1 subunit in nucleotide- and receptor-bound states. We generated these maps by measuring the effects of alanine mutations on the stability of Gαi1 and of the rhodopsin-Gαi1 complex. We identified stabilization clusters in the GTPase and helical domains responsible for structural integrity and the conformational changes associated with activation. In activation cluster I, helices α1 and α5 pack against strands β1-3 to stabilize the nucleotide-bound states. In the receptor-bound state, these interactions are replaced by interactions between α5 and strands β4-6. Key residues in this cluster are Y320, crucial for the stabilization of the receptor-bound state, and F336, which stabilizes nucleotide-bound states. Destabilization of helix α1, caused by rearrangement of this activation cluster, leads to the weakening of the inter-domain interface and release of GDP. PMID:26258638

Lower bounds of concurrence for N-qubit systems and the detection of k-nonseparability of multipartite quantum systems

NASA Astrophysics Data System (ADS)

Qi, Xianfei; Gao, Ting; Yan, Fengli

2017-01-01

Concurrence, as one of the entanglement measures, is a useful tool to characterize quantum entanglement in various quantum systems. However, the computation of the concurrence involves difficult optimizations and only for the case of two qubits, an exact formula was found. We investigate the concurrence of four-qubit quantum states and derive analytical lower bound of concurrence using the multiqubit monogamy inequality. It is shown that this lower bound is able to improve the existing bounds. This approach can be generalized to arbitrary qubit systems. We present an exact formula of concurrence for some mixed quantum states. For even-qubit states, we derive an improved lower bound of concurrence using a monogamy equality for qubit systems. At the same time, we show that a multipartite state is k-nonseparable if the multipartite concurrence is larger than a constant related to the value of k, the qudit number and the dimension of the subsystems. Our results can be applied to detect the multipartite k-nonseparable states.

Generalized Hofmann quantum process fidelity bounds for quantum filters

NASA Astrophysics Data System (ADS)

Sedlák, Michal; Fiurášek, Jaromír

2016-04-01

We propose and investigate bounds on the quantum process fidelity of quantum filters, i.e., probabilistic quantum operations represented by a single Kraus operator K . These bounds generalize the Hofmann bounds on the quantum process fidelity of unitary operations [H. F. Hofmann, Phys. Rev. Lett. 94, 160504 (2005), 10.1103/PhysRevLett.94.160504] and are based on probing the quantum filter with pure states forming two mutually unbiased bases. Determination of these bounds therefore requires far fewer measurements than full quantum process tomography. We find that it is particularly suitable to construct one of the probe bases from the right eigenstates of K , because in this case the bounds are tight in the sense that if the actual filter coincides with the ideal one, then both the lower and the upper bounds are equal to 1. We theoretically investigate the application of these bounds to a two-qubit optical quantum filter formed by the interference of two photons on a partially polarizing beam splitter. For an experimentally convenient choice of factorized input states and measurements we study the tightness of the bounds. We show that more stringent bounds can be obtained by more sophisticated processing of the data using convex optimization and we compare our methods for different choices of the input probe states.

High-speed cylindrical collapse of two perfect fluids

NASA Astrophysics Data System (ADS)

Sharif, M.; Ahmad, Zahid

2007-09-01

In this paper, the study of the gravitational collapse of cylindrically distributed two perfect fluid system has been carried out. It is assumed that the collapsing speeds of the two fluids are very large. We explore this condition by using the high-speed approximation scheme. There arise two cases, i.e., bounded and vanishing of the ratios of the pressures with densities of two fluids given by c s , d s . It is shown that the high-speed approximation scheme breaks down by non-zero pressures p 1, p 2 when c s , d s are bounded below by some positive constants. The failure of the high-speed approximation scheme at some particular time of the gravitational collapse suggests the uncertainty on the evolution at and after this time. In the bounded case, the naked singularity formation seems to be impossible for the cylindrical two perfect fluids. For the vanishing case, if a linear equation of state is used, the high-speed collapse does not break down by the effects of the pressures and consequently a naked singularity forms. This work provides the generalisation of the results already given by Nakao and Morisawa (Prog Theor Phys 113:73, 2005) for the perfect fluid.

Enhancement of ultracold molecule formation by local control in the nanosecond regime

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

Carini, J. L.; Kallush, S.; Kosloff, R.

2015-02-01

We describe quantum simulations of ultracold 87Rb 2 molecule formation using photoassociation (PA) with nanosecond-time-scale pulses of frequency chirped light. In particular, we compare the case of a linear chirp to one where the frequency evolution is optimized by local control (LC) of the phase, and find that LC can provide a significant enhancement. The resulting optimal frequency evolution corresponds to a rapid jump from the PA absorption resonance to a downward transition to a bound level of the lowest triplet state. We also consider the case of two frequencies and investigate interference effects. The assumed chirp parameters should bemore » achievable with nanosecond pulse shaping techniques and are predicted to provide a significant enhancement over recent experiments with linear chirps.« less

Symmetry-breaking instability of quadratic soliton bound states

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

Delque, Michaeel; Departement d'Optique P.M. Duffieux, Institut FEMTO-ST, Universite de Franche-Comte, CNRS UMR 6174, F-25030 Besancon; Fanjoux, Gil

We study both numerically and experimentally two-dimensional soliton bound states in quadratic media and demonstrate their symmetry-breaking instability. The experiment is performed in a potassium titanyl phosphate crystal in a type-II configuration. The bound state is generated by the copropagation of the antisymmetric fundamental beam locked in phase with the symmetrical second harmonic one. Experimental results are in good agreement with numerical simulations of the nonlinear wave equations.

Long-distance measurement-device-independent quantum key distribution with coherent-state superpositions.

PubMed

Yin, H-L; Cao, W-F; Fu, Y; Tang, Y-L; Liu, Y; Chen, T-Y; Chen, Z-B

2014-09-15

Measurement-device-independent quantum key distribution (MDI-QKD) with decoy-state method is believed to be securely applied to defeat various hacking attacks in practical quantum key distribution systems. Recently, the coherent-state superpositions (CSS) have emerged as an alternative to single-photon qubits for quantum information processing and metrology. Here, in this Letter, CSS are exploited as the source in MDI-QKD. We present an analytical method that gives two tight formulas to estimate the lower bound of yield and the upper bound of bit error rate. We exploit the standard statistical analysis and Chernoff bound to perform the parameter estimation. Chernoff bound can provide good bounds in the long-distance MDI-QKD. Our results show that with CSS, both the security transmission distance and secure key rate are significantly improved compared with those of the weak coherent states in the finite-data case.

Integrated approaches to terminal Proterozoic stratigraphy: an example from the Olenek Uplift, northeastern Siberia

NASA Technical Reports Server (NTRS)

Knoll, A. H.; Grotzinger, J. P.; Kaufman, A. J.; Kolosov, P.

1995-01-01

In the Olenek Uplift of northeastern Siberia, the Khorbusuonka Group and overlying Kessyusa and Erkeket formations preserve a significant record of terminal Proterozoic and basal Cambrian Earth history. A composite section more than 350 m thick is reconstructed from numerous exposures along the Khorbusuonka River. The Khorbusuonka Group comprises three principal sedimentary sequences: peritidal dolomites of the Mastakh Formation, which are bounded above and below by red beds; the Khatyspyt and most of the overlying Turkut formations, which shallow upward from relatively deep-water carbonaceous micrites to cross-bedded dolomitic grainstones and stromatolites; and a thin upper Turkut sequence bounded by karst surfaces. The overlying Kessyusa Formation is bounded above and below by erosional surfaces and contains additional parasequence boundaries internally. Ediacaran metazoans, simple trace fossils, and vendotaenids occur in the Khatyspyt Formation; small shelly fossils, more complex trace fossils, and acritarchs all appear near the base of the Kessyusa Formation and diversify upward. The carbon-isotopic composition of carbonates varies stratigraphically in a pattern comparable to that determined for other terminal Proterozoic and basal Cambrian successions. In concert, litho-, bio-, and chemostratigraphic data indicate the importance of the Khorbusuonka Group in the global correlation of terminal Proterozoic sedimentary rocks. Stratigraphic data and a recently determined radiometric date on basal Kessyusa volcanic breccias further underscore the significance of the Olenek region in investigations of the Proterozoic-cambrian boundary.

Integrated approaches to terminal Proterozoic stratigraphy: an example from the Olenek Uplift, northeastern Siberia.

PubMed

Knoll, A H; Grotzinger, J P; Kaufman, A J; Kolosov, P

1995-01-01

In the Olenek Uplift of northeastern Siberia, the Khorbusuonka Group and overlying Kessyusa and Erkeket formations preserve a significant record of terminal Proterozoic and basal Cambrian Earth history. A composite section more than 350 m thick is reconstructed from numerous exposures along the Khorbusuonka River. The Khorbusuonka Group comprises three principal sedimentary sequences: peritidal dolomites of the Mastakh Formation, which are bounded above and below by red beds; the Khatyspyt and most of the overlying Turkut formations, which shallow upward from relatively deep-water carbonaceous micrites to cross-bedded dolomitic grainstones and stromatolites; and a thin upper Turkut sequence bounded by karst surfaces. The overlying Kessyusa Formation is bounded above and below by erosional surfaces and contains additional parasequence boundaries internally. Ediacaran metazoans, simple trace fossils, and vendotaenids occur in the Khatyspyt Formation; small shelly fossils, more complex trace fossils, and acritarchs all appear near the base of the Kessyusa Formation and diversify upward. The carbon-isotopic composition of carbonates varies stratigraphically in a pattern comparable to that determined for other terminal Proterozoic and basal Cambrian successions. In concert, litho-, bio-, and chemostratigraphic data indicate the importance of the Khorbusuonka Group in the global correlation of terminal Proterozoic sedimentary rocks. Stratigraphic data and a recently determined radiometric date on basal Kessyusa volcanic breccias further underscore the significance of the Olenek region in investigations of the Proterozoic-cambrian boundary.

Antiproton--neutron bound state

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

Ju, I.; Tomozawa, Y.

1972-08-01

The possibility of an antiproton-neutron bound state for explaining a narrow peak which was found recently in the experiment p + n yields 4 pi and 6 pi is discussed. It is pointed out that the state is likely to be a /sup 1/P/ sub 1/ state or a higher angular momentum state. (auth)

Ultracold molecule assembly with photonic crystals

NASA Astrophysics Data System (ADS)

Pérez-Ríos, Jesús; Kim, May E.; Hung, Chen-Lung

2017-12-01

Photoassociation (PA) is a powerful technique to synthesize molecules directly and continuously from cold and ultracold atoms into deeply bound molecular states. In freespace, however, PA efficiency is constrained by the number of spontaneous decay channels linking the initial excited molecular state to a sea of final (meta)stable rovibronic levels. Here, we propose a novel scheme based on molecules strongly coupled to a guided photonic mode in a photonic crystal waveguide that turns PA into a powerful tool for near deterministic formation of ultracold molecules in their ground rovibrational level. Our example shows a potential ground state molecule production efficiency > 90 % , and a saturation rate > {10}6 molecules per second. By combining state-of-the-art cold atomic and molecular physics with nanophotonic engineering, our scheme presents a novel experimental package for trapping, cooling, and optically manipulating ultracold molecules, thus opening up new possibilities in the direction of ultracold chemistry and quantum information.

Sedimentation of Jurassic fan-delta wedges in the Xiahuayuan basin reflecting thrust-fault movements of the western Yanshan fold-and-thrust belt, China

NASA Astrophysics Data System (ADS)

Lin, Chengfa; Liu, Shaofeng; Zhuang, Qitian; Steel, Ronald J.

2018-06-01

Mesozoic thrusting within the Yanshan fold-and-thrust belt of North China resulted in a series of fault-bounded intramontane basins whose infill and evolution remain poorly understood. In particular, the bounding faults and adjacent sediment accumulations along the western segments of the belt are almost unstudied. A sedimentological and provenance analysis of the Lower Jurassic Xiahuayuan Formation and the Upper Jurassic Jiulongshan Formation have been mapped to show two distinctive clastic wedges: an early Jurassic wedge representing a mass-flow-dominated, Gilbert-type fan delta with a classic tripartite architecture, and an late Jurassic shoal-water fan delta without steeply inclined strata. The basinward migration of the fan-delta wedges, together with the analysis of their conglomerate clast compositions, paleocurrent data and detrital zircon U-Pb age spectra, strongly suggest that the northern-bounding Xuanhuan thrust fault controlled their growth during accumulation of the Jiulongshan Formation. Previous studies have suggested that the fan-delta wedge of the Xiahuayuan Formation was also syntectonic, related to movement on the Xuanhua thrust fault. Two stages of thrusting therefore exerted an influence on the formation and evolution of the Xiahuayuan basin during the early-late Jurassic.

Secure key from bound entanglement.

PubMed

Horodecki, Karol; Horodecki, Michał; Horodecki, Paweł; Oppenheim, Jonathan

2005-04-29

We characterize the set of shared quantum states which contain a cryptographically private key. This allows us to recast the theory of privacy as a paradigm closely related to that used in entanglement manipulation. It is shown that one can distill an arbitrarily secure key from bound entangled states. There are also states that have less distillable private keys than the entanglement cost of the state. In general, the amount of distillable key is bounded from above by the relative entropy of entanglement. Relationships between distillability and distinguishability are found for a class of states which have Bell states correlated to separable hiding states. We also describe a technique for finding states exhibiting irreversibility in entanglement distillation.

Ab initio investigation on the valence and dipole-bound states of CNa - and SiNa -

NASA Astrophysics Data System (ADS)

Kalcher, Josef; Sax, Alexander F.

2000-08-01

CNa - and SiNa - have been studied by the CAS-ACPF method. The 3Σ- ground states have binding energies of 5420 and 7517 cm -1, respectively. The 5Σ- excited states are 494 and 1551 cm -1 above the respective ground states. The 1Δ , 3Π , and 1Π valence-excited states for SiNa - should be at least metastable. CNa - and SiNa - possess dipole-bound 5Σ- and 3Σ- states. Binding energies of these states in CNa - are 217 and 236 cm -1, respectively. SiNa - has two stable 5Σ- dipole-bound states, whose binding energies are 246 and 118 cm -1, respectively.

Three-color single molecule imaging shows WASP detachment from Arp2/3 complex triggers actin filament branch formation.

PubMed

Smith, Benjamin A; Padrick, Shae B; Doolittle, Lynda K; Daugherty-Clarke, Karen; Corrêa, Ivan R; Xu, Ming-Qun; Goode, Bruce L; Rosen, Michael K; Gelles, Jeff

2013-09-03

During cell locomotion and endocytosis, membrane-tethered WASP proteins stimulate actin filament nucleation by the Arp2/3 complex. This process generates highly branched arrays of filaments that grow toward the membrane to which they are tethered, a conflict that seemingly would restrict filament growth. Using three-color single-molecule imaging in vitro we revealed how the dynamic associations of Arp2/3 complex with mother filament and WASP are temporally coordinated with initiation of daughter filament growth. We found that WASP proteins dissociated from filament-bound Arp2/3 complex prior to new filament growth. Further, mutations that accelerated release of WASP from filament-bound Arp2/3 complex proportionally accelerated branch formation. These data suggest that while WASP promotes formation of pre-nucleation complexes, filament growth cannot occur until it is triggered by WASP release. This provides a mechanism by which membrane-bound WASP proteins can stimulate network growth without restraining it. DOI:http://dx.doi.org/10.7554/eLife.01008.001.

Evolution of protein bound Maillard reaction end-products and free Amadori compounds in low lactose milk in presence of fructosamine oxidase I.

PubMed

Troise, Antonio Dario; Buonanno, Martina; Fiore, Alberto; Monti, Simona Maria; Fogliano, Vincenzo

2016-12-01

Thermal treatments and storage influence milk quality, particularly in low lactose milk as the higher concentration of reducing sugars can lead to the increased formation of the Maillard reaction products (MRPs). The control of the Amadori products (APs) formation is the key step to mitigate the Maillard reaction (MR) in milk. The use of fructosamine oxidases, (Faox) provided promising results. In this paper, the effects of Faox I were evaluated by monitoring the concentration of free and bound MRPs in low lactose milk during shelf life. Results showed that the enzyme reduced the formation of protein-bound MRPs down to 79% after six days at 37°C. Faox I lowered the glycation of almost all the free amino acids resulting effective on basic and polar amino acids. Data here reported corroborate previous findings on the potentiality of Faox enzymes in controlling the early stage of the MR in foods. Copyright © 2016 Elsevier Ltd. All rights reserved.

Gas production in the Barnett Shale obeys a simple scaling theory.

PubMed

Patzek, Tad W; Male, Frank; Marder, Michael

2013-12-03

Natural gas from tight shale formations will provide the United States with a major source of energy over the next several decades. Estimates of gas production from these formations have mainly relied on formulas designed for wells with a different geometry. We consider the simplest model of gas production consistent with the basic physics and geometry of the extraction process. In principle, solutions of the model depend upon many parameters, but in practice and within a given gas field, all but two can be fixed at typical values, leading to a nonlinear diffusion problem we solve exactly with a scaling curve. The scaling curve production rate declines as 1 over the square root of time early on, and it later declines exponentially. This simple model provides a surprisingly accurate description of gas extraction from 8,294 wells in the United States' oldest shale play, the Barnett Shale. There is good agreement with the scaling theory for 2,057 horizontal wells in which production started to decline exponentially in less than 10 y. The remaining 6,237 horizontal wells in our analysis are too young for us to predict when exponential decline will set in, but the model can nevertheless be used to establish lower and upper bounds on well lifetime. Finally, we obtain upper and lower bounds on the gas that will be produced by the wells in our sample, individually and in total. The estimated ultimate recovery from our sample of 8,294 wells is between 10 and 20 trillion standard cubic feet.

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

Lewis, John R.; Brooks, Dusty Marie

In pressurized water reactors, the prevention, detection, and repair of cracks within dissimilar metal welds is essential to ensure proper plant functionality and safety. Weld residual stresses, which are difficult to model and cannot be directly measured, contribute to the formation and growth of cracks due to primary water stress corrosion cracking. Additionally, the uncertainty in weld residual stress measurements and modeling predictions is not well understood, further complicating the prediction of crack evolution. The purpose of this document is to develop methodology to quantify the uncertainty associated with weld residual stress that can be applied to modeling predictions andmore » experimental measurements. Ultimately, the results can be used to assess the current state of uncertainty and to build confidence in both modeling and experimental procedures. The methodology consists of statistically modeling the variation in the weld residual stress profiles using functional data analysis techniques. Uncertainty is quantified using statistical bounds (e.g. confidence and tolerance bounds) constructed with a semi-parametric bootstrap procedure. Such bounds describe the range in which quantities of interest, such as means, are expected to lie as evidenced by the data. The methodology is extended to provide direct comparisons between experimental measurements and modeling predictions by constructing statistical confidence bounds for the average difference between the two quantities. The statistical bounds on the average difference can be used to assess the level of agreement between measurements and predictions. The methodology is applied to experimental measurements of residual stress obtained using two strain relief measurement methods and predictions from seven finite element models developed by different organizations during a round robin study.« less

Dynamical interferences to probe short-pulse photoassociation of Rb atoms and stabilization of Rb{sub 2} dimers

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

Mur-Petit, Jordi; Luc-Koenig, Eliane; Masnou-Seeuws, Francoise

2007-06-15

We analyze the formation of Rb{sub 2} molecules with short photoassociation pulses applied to a cold {sup 85}Rb sample. A pump laser pulse couples a continuum level of the ground electronic state X {sup 1}{sigma}{sub g}{sup +} with bound levels in the 0{sub u}{sup +}(5S+5P{sub 1/2}) and 0{sub u}{sup +}(5S+5P{sub 3/2}) vibrational series. The nonadiabatic coupling between the two excited channels induces time-dependent beatings in the populations. We propose to take advantage of these oscillations to design further laser pulses that probe the photoassociation process via photoionization or that optimize the stabilization in deep levels of the ground state.

Cooper Pairs in Insulators?!

ScienceCinema

James Valles

2017-12-09

Nearly 50 years elapsed between the discovery of superconductivity and the emergence of the microscopic theory describing this zero resistance state. The explanation required a novel phase of matter in which conduction electrons joined in weakly bound pairs and condensed with other pairs into a single quantum state. Surprisingly, this Cooper pair formation has also been invoked to account for recently uncovered high-resistance or insulating phases of matter. To address this possibility, we have used nanotechnology to create an insulating system that we can probe directly for Cooper pairs. I will present the evidence that Cooper pairs exist and dominate the electrical transport in these insulators and I will discuss how these findings provide new insight into superconductor to insulator quantum phase transitions. 

Numerical Solutions of One Reduced Bethe-Salpeter Equation for the Coulombic Bound States Composed of Virtual Constituents

NASA Astrophysics Data System (ADS)

Chen, Jiao-Kai

2018-04-01

We present one reduction of the Bethe-Salpeter equation for the bound states composed of two off-mass-shell constituents. Both the relativistic effects and the virtuality effects can be considered in the obtained spinless virtuality distribution equation. The eigenvalues of the spinless virtuality distribution equation are perturbatively calculated and the bound states e+e-, μ+μ-, τ+τ-, μ+e-, and τ+e- are discussed.

Goldstonic pseudoscalar mesons in Bethe-Salpeter-inspired setting

NASA Astrophysics Data System (ADS)

Lucha, Wolfgang; Schöberl, Franz F.

2018-03-01

For a two-particle bound-state equation closer to its Bethe-Salpeter origins than Salpeter’s equation, with effective interaction kernel deliberately forged such as to ensure, in the limit of zero mass of the bound-state constituents, the vanishing of the arising bound-state mass, we scrutinize the emerging features of the lightest pseudoscalar mesons for their agreement with the behavior predicted by a generalization of the Gell-Mann-Oakes-Renner relation.

Operational Resource Theory of Coherence.

PubMed

Winter, Andreas; Yang, Dong

2016-03-25

We establish an operational theory of coherence (or of superposition) in quantum systems, by focusing on the optimal rate of performance of certain tasks. Namely, we introduce the two basic concepts-"coherence distillation" and "coherence cost"-in the processing quantum states under so-called incoherent operations [Baumgratz, Cramer, and Plenio, Phys. Rev. Lett. 113, 140401 (2014)]. We, then, show that, in the asymptotic limit of many copies of a state, both are given by simple single-letter formulas: the distillable coherence is given by the relative entropy of coherence (in other words, we give the relative entropy of coherence its operational interpretation), and the coherence cost by the coherence of formation, which is an optimization over convex decompositions of the state. An immediate corollary is that there exists no bound coherent state in the sense that one would need to consume coherence to create the state, but no coherence could be distilled from it. Further, we demonstrate that the coherence theory is generically an irreversible theory by a simple criterion that completely characterizes all reversible states.

Entropy and chemical change. 1: Characterization of product (and reactant) energy distributions in reactive molecular collisions: Information and enthropy deficiency

NASA Technical Reports Server (NTRS)

Bernstein, R. B.; Levine, R. D.

1972-01-01

Optimal means of characterizing the distribution of product energy states resulting from reactive collisions of molecules with restricted distributions of initial states are considered, along with those for characterizing the particular reactant state distribution which yields a given set of product states at a specified total energy. It is suggested to represent the energy-dependence of global-type results in the form of square-faced bar plots, and of data for specific-type experiments as triangular-faced prismatic plots. The essential parameters defining the internal state distribution are isolated, and the information content of such a distribution is put on a quantitative basis. The relationship between the information content, the surprisal, and the entropy of the continuous distribution is established. The concept of an entropy deficiency, which characterizes the specificity of product state formation, is suggested as a useful measure of the deviance from statistical behavior. The degradation of information by experimental averaging is considered, leading to bounds on the entropy deficiency.

Parameter estimation of qubit states with unknown phase parameter

NASA Astrophysics Data System (ADS)

Suzuki, Jun

2015-02-01

We discuss a problem of parameter estimation for quantum two-level system, qubit system, in presence of unknown phase parameter. We analyze trade-off relations for mean square errors (MSEs) when estimating relevant parameters with separable measurements based on known precision bounds; the symmetric logarithmic derivative (SLD) Cramér-Rao (CR) bound and Hayashi-Gill-Massar (HGM) bound. We investigate the optimal measurement which attains the HGM bound and discuss its properties. We show that the HGM bound for relevant parameters can be attained asymptotically by using some fraction of given n quantum states to estimate the phase parameter. We also discuss the Holevo bound which can be attained asymptotically by a collective measurement.

Nonlocal spin-confinement of electrons in graphene with proximity exchange interaction

NASA Astrophysics Data System (ADS)

Ang, Yee Sin; Liang, Shi-Jun; Ooi, Kelvin J. A.; Zhang, Chao; Ma, Zhongshui; Ang, Lay Kee

In graphene-magnetic-insulator hybrid structure such as graphene-Europium-oxide (EuO-G), proximity induced exchange interaction opens up a spin-dependent bandgap and spin splitting in the Dirac band. We study the bound state formation in a hetero-interface composed of EuO-G. We theoretically predict a remarkable nonlocal spin-confinement effect in EuO-G and show that spin-polarized quasi-1D electron interface state can be generated in a magnetic-field-free channel. Quasiparticle transport mediated by the interface state can be efficiently controlled by the channel width and electrostatic gating. Our results suggest a pathway to further reduce the dimensionality of graphene quasiparticles from 2D to 1D, thus offering an exciting graphene-based platform for the search of exotic 1D physics and spintronic applications.

Minimum-error quantum distinguishability bounds from matrix monotone functions: A comment on 'Two-sided estimates of minimum-error distinguishability of mixed quantum states via generalized Holevo-Curlander bounds' [J. Math. Phys. 50, 032106 (2009)

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

Tyson, Jon

2009-06-15

Matrix monotonicity is used to obtain upper bounds on minimum-error distinguishability of arbitrary ensembles of mixed quantum states. This generalizes one direction of a two-sided bound recently obtained by the author [J. Tyson, J. Math. Phys. 50, 032106 (2009)]. It is shown that the previously obtained special case has unique properties.

Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops

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

Kwon, Young Do; Finzi, Andrés; Wu, Xueling

2013-03-04

The HIV-1 envelope (Env) spike (gp120{sub 3}/gp41{sub 3}) undergoes considerable structural rearrangements to mediate virus entry into cells and to evade the host immune response. Engagement of CD4, the primary human receptor, fixes a particular conformation and primes Env for entry. The CD4-bound state, however, is prone to spontaneous inactivation and susceptible to antibody neutralization. How does unliganded HIV-1 maintain CD4-binding capacity and regulate transitions to the CD4-bound state? To define this mechanistically, we determined crystal structures of unliganded core gp120 from HIV-1 clades B, C, and E. Notably, all of these unliganded HIV-1 structures resembled the CD4-bound state. Conformationalmore » fixation with ligand selection and thermodynamic analysis of full-length and core gp120 interactions revealed that the tendency of HIV-1 gp120 to adopt the CD4-bound conformation was restrained by the V1/V2- and V3-variable loops. In parallel, we determined the structure of core gp120 in complex with the small molecule, NBD-556, which specifically recognizes the CD4-bound conformation of gp120. Neutralization by NBD-556 indicated that Env spikes on primary isolates rarely assume the CD4-bound conformation spontaneously, although they could do so when quaternary restraints were loosened. Together, the results suggest that the CD4-bound conformation represents a 'ground state' for the gp120 core, with variable loop and quaternary interactions restraining unliganded gp120 from 'snapping' into this conformation. A mechanism of control involving deformations in unliganded structure from a functionally critical state (e.g., the CD4-bound state) provides advantages in terms of HIV-1 Env structural diversity and resistance to antibodies and inhibitors, while maintaining elements essential for entry.« less

Impact of iron-site defects on superconductivity in LiFeAs

DOE PAGES

Chi, Shun; Aluru, Ramakrishna; Singh, Udai Raj; ...

2016-10-19

In conventional s -wave superconductors, only magnetic impurities exhibit impurity bound states, whereas for an s ± order parameter they can occur for both magnetic and nonmagnetic impurities. Impurity bound states in superconductors can thus provide important insight into the order parameter. We present a combined experimental and theoretical study of native and engineered iron-site defects in LiFeAs. A detailed comparison of tunneling spectra measured on impurities with spin-fluctuation theory reveals a continuous evolution from negligible impurity-bound-state features for weaker scattering potential to clearly detectable states for somewhat stronger scattering potentials. Furthermore, all bound states for these intermediate strengthmore » potentials are pinned at or close to the gap edge of the smaller gap, a phenomenon that we explain and ascribe to multiorbital physics.« less

What interactions drive the salivary mucosal pellicle formation?

PubMed Central

Gibbins, Hannah L.; Yakubov, Gleb E.; Proctor, Gordon B.; Wilson, Stephen; Carpenter, Guy H.

2014-01-01

The bound salivary pellicle is essential for protection of both the enamel and mucosa in the oral cavity. The enamel pellicle formation is well characterised, however the mucosal pellicle proteins have only recently been clarified and what drives their formation is still unclear. The aim of this study was to examine the salivary pellicle on particles with different surface properties (hydrophobic or hydrophilic with a positive or negative charge), to determine a suitable model to mimic the mucosal pellicle. A secondary aim was to use the model to test how transglutaminase may alter pellicle formation. Particles were incubated with resting whole mouth saliva, parotid saliva and submandibular/sublingual saliva. Following incubation and two PBS and water washes bound salivary proteins were eluted with two concentrations of SDS, which were later analysed using SDS-PAGE and Western blotting. Experiments were repeated with purified transglutaminase to determine how this epithelial-derived enzyme may alter the bound pellicle. Protein pellicles varied according to the starting salivary composition and the particle chemistry. Amylase, the single most abundant protein in saliva, did not bind to any particle indicating specific protein binding. Most proteins bound through hydrophobic interactions and a few according to their charges. The hydrophobic surface most closely matched the known salivary mucosal pellicle by containing mucins, cystatin and statherin but an absence of amylase and proline-rich proteins. This surface was further used to examine the effect of added transglutaminase. At the concentrations used only statherin showed any evidence of crosslinking with itself or another saliva protein. In conclusion, the formation of the salivary mucosal pellicle is probably mediated, at least in part, by hydrophobic interactions to the epithelial cell surface. PMID:24921197

Current-sheet formation in two-dimensional coronal fields

NASA Astrophysics Data System (ADS)

Billinghurst, M. N.; Craig, I. J. D.; Sneyd, A. D.

1993-11-01

The formation of current sheets by shearing motions in line-tied twin-lobed fields is examined. A general analytic argument shows that current sheets form along the fieldline bounding the two lobes in the case of both symmetric and asymmetric footpoint motions. In the case of strictly antisymmetric motions however no current sheets can form. These findings are reinforced by magnetic relaxation experiments involving sheared two-lobed fields represented by Clebsh variables. It is pointed out that, although current singularites cannot be expected to form when the line-tying assumption is relaxed, the two-lobed geometry is still consistent with the formation of highly localised currents - and strong resistive dissipation - along field lines close to the bounding fieldline.

Tunneling spectroscopy of quasiparticle bound states in a spinful Josephson junction.

PubMed

Chang, W; Manucharyan, V E; Jespersen, T S; Nygård, J; Marcus, C M

2013-05-24

The spectrum of a segment of InAs nanowire, confined between two superconducting leads, was measured as function of gate voltage and superconducting phase difference using a third normal-metal tunnel probe. Subgap resonances for odd electron occupancy-interpreted as bound states involving a confined electron and a quasiparticle from the superconducting leads, reminiscent of Yu-Shiba-Rusinov states-evolve into Kondo-related resonances at higher magnetic fields. An additional zero-bias peak of unknown origin is observed to coexist with the quasiparticle bound states.

Surface-Bound Intermediates in Low-Temperature Methanol Synthesis on Copper. Participants and Spectators

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

Yang, Yong; Mei, Donghai; Peden, Charles H.F.

The reactivity of surface adsorbed species present on copper catalysts during methanol synthesis at low temperatures was studied by simultaneous infrared spectroscopy (IR) and mass spectroscopy (MS) measurements during “titration” (transient surface reaction) experiments with isotopic tracing. The results show that adsorbed formate is a major bystander species present on the surface under steady-state methanol synthesis reaction conditions, but it cannot be converted to methanol by reaction with pure H 2, nor with H 2 plus added water. Formate-containing surface adlayers for these experiments were produced during steady state catalysis in (a) H 2:CO 2 (with substantial formate coverage) andmore » (b) moist H 2:CO (with no IR visible formate species). Both these reaction conditions produce methanol at steady state with relatively high rates. Adlayers containing formate were also produced by (c) formic acid adsorption. Various "titration" gases were used to probe these adlayers at modest temperatures (T = 410-450K) and 6 bar total pressure. Methanol gas (up to ~1% monolayer equivalent) was produced in "titration" from the H 2:CO 2 catalytic adlayers by H 2 plus water, but not by dry hydrogen. The decay in the formate IR features accelerated in the presence of added water vapor. The H 2:CO:H 2O catalytic adlayer produced similar methanol titration yields in H 2 plus water but showed no surface formate features in IR (less than 0.2% monolayer coverage). Finally, formate from formic acid chemisorption produced no methanol under any titration conditions. Even under (H 2:CO 2) catalytic reaction conditions, isotope tracing showed that pre-adsorbed formate from formic acid did not contribute to the methanol produced. Although non-formate intermediates exist during low temperature methanol synthesis on copper which can be converted to methanol gas by titration with pure H 2 plus water in sufficient quantities for that intermediate to be observable by IR, formate itself is only a "spectator" in this reaction and gives no observable methanol upon any titration we performed with H 2 or H 2 plus water.« less

About Block Dynamic Model of Earthquake Source.

NASA Astrophysics Data System (ADS)

Gusev, G. A.; Gufeld, I. L.

One may state the absence of a progress in the earthquake prediction papers. The short-term prediction (diurnal period, localisation being also predicted) has practical meaning. Failure is due to the absence of the adequate notions about geological medium, particularly, its block structure and especially in the faults. Geological and geophysical monitoring gives the basis for the notion about geological medium as open block dissipative system with limit energy saturation. The variations of the volume stressed state close to critical states are associated with the interaction of the inhomogeneous ascending stream of light gases (helium and hydrogen) with solid phase, which is more expressed in the faults. In the background state small blocks of the fault medium produce the sliding of great blocks in the faults. But for the considerable variations of ascending gas streams the formation of bound chains of small blocks is possible, so that bound state of great blocks may result (earthquake source). Recently using these notions we proposed a dynamical earthquake source model, based on the generalized chain of non-linear bound oscillators of Fermi-Pasta-Ulam type (FPU). The generalization concerns its in homogeneity and different external actions, imitating physical processes in the real source. Earlier weak inhomogeneous approximation without dissipation was considered. Last has permitted to study the FPU return (return to initial state). Probabilistic properties in quasi periodic movement were found. The chain decay problem due to non-linearity and external perturbations was posed. The thresholds and dependence of life- time of the chain are studied. The great fluctuations of life-times are discovered. In the present paper the rigorous consideration of the inhomogeneous chain including the dissipation is considered. For the strong dissipation case, when the oscillation movements are suppressed, specific effects are discovered. For noise action and constantly arising deformation the dependence of life-time on noise amplitude is investigated. Also for the initial shock we have chosen the amplitudes, when it determined the life-time, as principal cause. For this case it appeared, that life-time had non-monotonous dependence on the noise amplitude ("temperature"). There was the domain of the "temperatures", where the life-time reached a maximum. The comparison of different dissipation intensities was performed.

Tightening Quantum Speed Limits for Almost All States.

PubMed

Campaioli, Francesco; Pollock, Felix A; Binder, Felix C; Modi, Kavan

2018-02-09

Conventional quantum speed limits perform poorly for mixed quantum states: They are generally not tight and often significantly underestimate the fastest possible evolution speed. To remedy this, for unitary driving, we derive two quantum speed limits that outperform the traditional bounds for almost all quantum states. Moreover, our bounds are significantly simpler to compute as well as experimentally more accessible. Our bounds have a clear geometric interpretation; they arise from the evaluation of the angle between generalized Bloch vectors.

Two-polariton bound states in the Jaynes-Cummings-Hubbard model

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

Wong, Max T. C.; Law, C. K.

2011-05-15

We examine the eigenstates of the one-dimensional Jaynes-Cummings-Hubbard model in the two-excitation subspace. We discover that two-excitation bound states emerge when the ratio of vacuum Rabi frequency to the tunneling rate between cavities exceeds a critical value. We determine the critical value as a function of the quasimomentum quantum number, and indicate that the bound states carry a strong correlation in which the two polaritons appear to be spatially confined together.

The light bound states of N=1 supersymmetric SU(3) Yang-Mills theory on the lattice

NASA Astrophysics Data System (ADS)

Ali, Sajid; Bergner, Georg; Gerber, Henning; Giudice, Pietro; Montvay, Istvan; Münster, Gernot; Piemonte, Stefano; Scior, Philipp

2018-03-01

In this article we summarise our results from numerical simulations of N=1 supersymmetric Yang-Mills theory with gauge group SU(3). We use the formulation of Curci and Veneziano with clover-improved Wilson fermions. The masses of various bound states have been obtained at different values of the gluino mass and gauge coupling. Extrapolations to the limit of vanishing gluino mass indicate that the bound states form mass-degenerate supermultiplets.

Lower and upper bounds for entanglement of Rényi-α entropy.

PubMed

Song, Wei; Chen, Lin; Cao, Zhuo-Liang

2016-12-23

Entanglement Rényi-α entropy is an entanglement measure. It reduces to the standard entanglement of formation when α tends to 1. We derive analytical lower and upper bounds for the entanglement Rényi-α entropy of arbitrary dimensional bipartite quantum systems. We also demonstrate the application our bound for some concrete examples. Moreover, we establish the relation between entanglement Rényi-α entropy and some other entanglement measures.

N-cyanoimidazole and diimidazole imine: water-soluble condensing agents for the formation of the phosphodiester bond

NASA Technical Reports Server (NTRS)

Ferris, J. P.; Huang, C. H.; Hagan, W. J. Jr

1989-01-01

The reaction of BrCN with imidazole results in the formation of N-cyanoimidazole and diimidazole imine. These compounds were shown to be useful condensing agents for the formation of the phosphodiester bound in aqueous solution.

Dynamic spin injection into a quantum well coupled to a spin-split bound state

NASA Astrophysics Data System (ADS)

Maslova, N. S.; Rozhansky, I. V.; Mantsevich, V. N.; Arseyev, P. I.; Averkiev, N. S.; Lähderanta, E.

2018-05-01

We present a theoretical analysis of dynamic spin injection due to spin-dependent tunneling between a quantum well (QW) and a bound state split in spin projection due to an exchange interaction or external magnetic field. We focus on the impact of Coulomb correlations at the bound state on spin polarization and sheet density kinetics of the charge carriers in the QW. The theoretical approach is based on kinetic equations for the electron occupation numbers taking into account high order correlation functions for the bound state electrons. It is shown that the on-site Coulomb repulsion leads to an enhanced dynamic spin polarization of the electrons in the QW and a delay in the carriers tunneling into the bound state. The interplay of these two effects leads to nontrivial dependence of the spin polarization degree, which can be probed experimentally using time-resolved photoluminescence experiments. It is demonstrated that the influence of the Coulomb interactions can be controlled by adjusting the relaxation rates. These findings open a new way of studying the Hubbard-like electron interactions experimentally.

Finite-time consensus for multi-agent systems with globally bounded convergence time under directed communication graphs

NASA Astrophysics Data System (ADS)

Fu, Junjie; Wang, Jin-zhi

2017-09-01

In this paper, we study the finite-time consensus problems with globally bounded convergence time also known as fixed-time consensus problems for multi-agent systems subject to directed communication graphs. Two new distributed control strategies are proposed such that leaderless and leader-follower consensus are achieved with convergence time independent on the initial conditions of the agents. Fixed-time formation generation and formation tracking problems are also solved as the generalizations. Simulation examples are provided to demonstrate the performance of the new controllers.

Maximum and minimum entropy states yielding local continuity bounds

NASA Astrophysics Data System (ADS)

Hanson, Eric P.; Datta, Nilanjana

2018-04-01

Given an arbitrary quantum state (σ), we obtain an explicit construction of a state ρɛ * ( σ ) [respectively, ρ * , ɛ ( σ ) ] which has the maximum (respectively, minimum) entropy among all states which lie in a specified neighborhood (ɛ-ball) of σ. Computing the entropy of these states leads to a local strengthening of the continuity bound of the von Neumann entropy, i.e., the Audenaert-Fannes inequality. Our bound is local in the sense that it depends on the spectrum of σ. The states ρɛ * ( σ ) and ρ * , ɛ (σ) depend only on the geometry of the ɛ-ball and are in fact optimizers for a larger class of entropies. These include the Rényi entropy and the minimum- and maximum-entropies, providing explicit formulas for certain smoothed quantities. This allows us to obtain local continuity bounds for these quantities as well. In obtaining this bound, we first derive a more general result which may be of independent interest, namely, a necessary and sufficient condition under which a state maximizes a concave and Gâteaux-differentiable function in an ɛ-ball around a given state σ. Examples of such a function include the von Neumann entropy and the conditional entropy of bipartite states. Our proofs employ tools from the theory of convex optimization under non-differentiable constraints, in particular Fermat's rule, and majorization theory.

Bounds on the entanglement entropy of droplet states in the XXZ spin chain

NASA Astrophysics Data System (ADS)

Beaud, V.; Warzel, S.

2018-01-01

We consider a class of one-dimensional quantum spin systems on the finite lattice Λ ⊂Z , related to the XXZ spin chain in its Ising phase. It includes in particular the so-called droplet Hamiltonian. The entanglement entropy of energetically low-lying states over a bipartition Λ = B ∪ Bc is investigated and proven to satisfy a logarithmic bound in terms of min{n, |B|, |Bc|}, where n denotes the maximal number of down spins in the considered state. Upon addition of any (positive) random potential, the bound becomes uniformly constant on average, thereby establishing an area law. The proof is based on spectral methods: a deterministic bound on the local (many-body integrated) density of states is derived from an energetically motivated Combes-Thomas estimate.

The Multidimensional Solitons in a Plasma: Structure Stability and Dynamics

DTIC Science & Technology

2003-07-20

ax(8 H’ / 8u), (2) into GKP (Generalized Kadomtsev - Petviashvili ) class where of equations , and in the case when 13 4nnT / B 2 << 1 1 1 for 6) < OB= eB...that the soliton elastic collisions can lead to formation of complex structures including the multisoliton bound states. 1. Basic equations Eq. (1) with...scribed by equation 2. Stability of 2D and 3D solutions atu + A(t,u)u =f, f= K 0X Ajudx, (1) To study stability of the GKP equation solutions, we =a 2

Self-assembly of a [Ni8] carbonate cube incorporating four μ4-carbonato linkers through fixation of atmospheric CO2 by ligated [Ni2] complexes.

PubMed

Ghosh, Aloke Kumar; Pait, Moumita; Shatruk, Michael; Bertolasi, Valerio; Ray, Debashis

2014-02-07

The communication reports the synthesis, characterization, and magnetic behavior of a novel μ4-carbonato supported and imidazole capped ligated nickel cage [Ni8(μ-H2bpmp)4(μ4-CO3)4(ImH)8](NO3)4·2H2O (1) through self-assembly of ligand bound ferromagnetic Ni2 building blocks. Structural analysis indicates newer geometrical features for the coordination cage formation and dominant interdimer antiferromagnetic coupling resulting in a diamagnetic ground state.

Reaction with cyanide of hydroxylamine oxidoreductase of Nitrosomonas europaea.

PubMed

Logan, M S; Balny, C; Hooper, A B

1995-07-18

Hydroxylamine oxidoreductase (HAO) catalyzes the reaction NH2OH+H2O-->HNO2+4e- + 4H+, a step in the energy-generating oxidation of ammonia to nitrite by the bacterium Nitrosomonas europaea. Each subunit of HAO contains 7 c-hemes and 1 heme P460. The latter, c-heme cross-linked from a methylene carbon to the ring of a protein tyrosine, forms part of the active site. The iron of heme P460 is probably linked by a bridging ligand to the iron of a c-heme. Here, the reaction of cyanide with ferric HAO was studied by optical, transient, and steady state kinetic techniques. The molecules, F-, Cl-, Br-, N3-, SCN-, and OCN- did not react with HAO. A single molecule of cyanide bound with high affinity to heme P460 of HAO. The optical and kinetic characteristics of formation of the monocyano complex of HAO resembled those of cyanide derivatives of other heme proteins. Cyanide, in the monocyano complex, was a noncompetitive inhibitor and remained bound during turnover. HAO was found in two forms. The most common form, HAO-A, formed only the monocyano derivative of heme P460, whereas the other, HAO-B, formed a mono- and dicyano complex. The optical properties and kinetics of formation of the mono- and dicyano complexes were different enough to easily allow independent analysis. The optical and kinetic characteristics of formation of the monocyano complex of heme P460 of HAO A and B were very similar. The dicyano complex of HAO-B appeared to result from the addition of a second molecule of cyanide to heme P460. The rate of conversion of the monocyano to the dicyano complex was stimulated 100-fold by the binding of substrate. Formation of the monoheme complex inhibited enzyme activity. The kinetic constants for the first-order formation of the monocyano derivative and the inhibition of substrate oxidation (under either transient or steady-state conditions) were different. The apparent discrepancy could be resolved by the hypothesis that HAO is functionally a dimer in which electrons rapidly equilibrate between the c-hemes of each subunit but not between oligomers. The results form the basis for the use of cyanide as a probe of the active site of HAO.

Search for weakly decaying Λn ‾ and ΛΛ exotic bound states in central Pb-Pb collisions at √{sNN} = 2.76 TeV

NASA Astrophysics Data System (ADS)

Adam, J.; Adamová, D.; Aggarwal, M. M.; Aglieri Rinella, G.; Agnello, M.; Agrawal, N.; Ahammed, Z.; Ahmed, I.; Ahn, S. U.; Aimo, I.; Aiola, S.; Ajaz, M.; Akindinov, A.; Alam, S. N.; Aleksandrov, D.; Alessandro, B.; Alexandre, D.; Alfaro Molina, R.; Alici, A.; Alkin, A.; Alme, J.; Alt, T.; Altinpinar, S.; Altsybeev, I.; Alves Garcia Prado, C.; Andrei, C.; Andronic, A.; Anguelov, V.; Anielski, J.; Antičić, T.; Antinori, F.; Antonioli, P.; Aphecetche, L.; Appelshäuser, H.; Arcelli, S.; Armesto, N.; Arnaldi, R.; Aronsson, T.; Arsene, I. C.; Arslandok, M.; Augustinus, A.; Averbeck, R.; Azmi, M. D.; Bach, M.; Badalà, A.; Baek, Y. W.; Bagnasco, S.; Bailhache, R.; Bala, R.; Baldisseri, A.; Ball, M.; Baltasar Dos Santos Pedrosa, F.; Baral, R. C.; Barbano, A. M.; Barbera, R.; Barile, F.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartalini, P.; Bartke, J.; Bartsch, E.; Basile, M.; Bastid, N.; Basu, S.; Bathen, B.; Batigne, G.; Batista Camejo, A.; Batyunya, B.; Batzing, P. C.; Bearden, I. G.; Beck, H.; Bedda, C.; Behera, N. K.; Belikov, I.; Bellini, F.; Bello Martinez, H.; Bellwied, R.; Belmont, R.; Belmont-Moreno, E.; Belyaev, V.; Bencedi, G.; Beole, S.; Berceanu, I.; Bercuci, A.; Berdnikov, Y.; Berenyi, D.; Bertens, R. A.; Berzano, D.; Betev, L.; Bhasin, A.; Bhat, I. R.; Bhati, A. K.; Bhattacharjee, B.; Bhom, J.; Bianchi, L.; Bianchi, N.; Bianchin, C.; Bielčík, J.; Bielčíková, J.; Bilandzic, A.; Biswas, S.; Bjelogrlic, S.; Blanco, F.; Blau, D.; Blume, C.; Bock, F.; Bogdanov, A.; Bøggild, H.; Boldizsár, L.; Bombara, M.; Book, J.; Borel, H.; Borissov, A.; Borri, M.; Bossú, F.; Botje, M.; Botta, E.; Böttger, S.; Braun-Munzinger, P.; Bregant, M.; Breitner, T.; Broker, T. A.; Browning, T. A.; Broz, M.; Brucken, E. J.; Bruna, E.; Bruno, G. E.; Budnikov, D.; Buesching, H.; Bufalino, S.; Buncic, P.; Busch, O.; Buthelezi, Z.; Buxton, J. T.; Caffarri, D.; Cai, X.; Caines, H.; Calero Diaz, L.; Caliva, A.; Calvo Villar, E.; Camerini, P.; Carena, F.; Carena, W.; Castillo Castellanos, J.; Castro, A. J.; Casula, E. A. R.; Cavicchioli, C.; Ceballos Sanchez, C.; Cepila, J.; Cerello, P.; Chang, B.; Chapeland, S.; Chartier, M.; Charvet, J. L.; Chattopadhyay, S.; Chattopadhyay, S.; Chelnokov, V.; Cherney, M.; Cheshkov, C.; Cheynis, B.; Chibante Barroso, V.; Chinellato, D. D.; Chochula, P.; Choi, K.; Chojnacki, M.; Choudhury, S.; Christakoglou, P.; Christensen, C. H.; Christiansen, P.; Chujo, T.; Chung, S. U.; Cicalo, C.; Cifarelli, L.; Cindolo, F.; Cleymans, J.; Colamaria, F.; Colella, D.; Collu, A.; Colocci, M.; Conesa Balbastre, G.; Conesa del Valle, Z.; Connors, M. E.; Contreras, J. G.; Cormier, T. M.; Corrales Morales, Y.; Cortés Maldonado, I.; Cortese, P.; Cosentino, M. R.; Costa, F.; Crochet, P.; Cruz Albino, R.; Cuautle, E.; Cunqueiro, L.; Dahms, T.; Dainese, A.; Danu, A.; Das, D.; Das, I.; Das, S.; Dash, A.; Dash, S.; De, S.; De Caro, A.; de Cataldo, G.; de Cuveland, J.; De Falco, A.; De Gruttola, D.; De Marco, N.; De Pasquale, S.; Deisting, A.; Deloff, A.; Dénes, E.; D'Erasmo, G.; Di Bari, D.; Di Mauro, A.; Di Nezza, P.; Diaz Corchero, M. A.; Dietel, T.; Dillenseger, P.; Divià, R.; Djuvsland, Ø.; Dobrin, A.; Dobrowolski, T.; Domenicis Gimenez, D.; Dönigus, B.; Dordic, O.; Dubey, A. K.; Dubla, A.; Ducroux, L.; Dupieux, P.; Ehlers, R. J.; Elia, D.; Engel, H.; Erazmus, B.; Erhardt, F.; Eschweiler, D.; Espagnon, B.; Estienne, M.; Esumi, S.; Evans, D.; Evdokimov, S.; Eyyubova, G.; Fabbietti, L.; Fabris, D.; Faivre, J.; Fantoni, A.; Fasel, M.; Feldkamp, L.; Felea, D.; Feliciello, A.; Feofilov, G.; Ferencei, J.; Fernández Téllez, A.; Ferreiro, E. G.; Ferretti, A.; Festanti, A.; Figiel, J.; Figueredo, M. A. S.; Filchagin, S.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Fleck, M. G.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Francescon, A.; Frankenfeld, U.; Fuchs, U.; Furget, C.; Furs, A.; Fusco Girard, M.; Gaardhøje, J. J.; Gagliardi, M.; Gago, A. M.; Gallio, M.; Gangadharan, D. R.; Ganoti, P.; Gao, C.; Garabatos, C.; Garcia-Solis, E.; Gargiulo, C.; Gasik, P.; Germain, M.; Gheata, A.; Gheata, M.; Ghosh, P.; Ghosh, S. K.; Gianotti, P.; Giubellino, P.; Giubilato, P.; Gladysz-Dziadus, E.; Glässel, P.; Gomez Ramirez, A.; González-Zamora, P.; Gorbunov, S.; Görlich, L.; Gotovac, S.; Grabski, V.; Graczykowski, L. K.; Grelli, A.; Grigoras, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grinyov, B.; Grion, N.; Grosse-Oetringhaus, J. F.; Grossiord, J.-Y.; Grosso, R.; Guber, F.; Guernane, R.; Guerzoni, B.; Gulbrandsen, K.; Gulkanyan, H.; Gunji, T.; Gupta, A.; Gupta, R.; Haake, R.; Haaland, Ø.; Hadjidakis, C.; Haiduc, M.; Hamagaki, H.; Hamar, G.; Hanratty, L. D.; Hansen, A.; Harris, J. W.; Hartmann, H.; Harton, A.; Hatzifotiadou, D.; Hayashi, S.; Heckel, S. T.; Heide, M.; Helstrup, H.; Herghelegiu, A.; Herrera Corral, G.; Hess, B. A.; Hetland, K. F.; Hilden, T. E.; Hillemanns, H.; Hippolyte, B.; Hristov, P.; Huang, M.; Humanic, T. J.; Hussain, N.; Hussain, T.; Hutter, D.; Hwang, D. S.; Ilkaev, R.; Ilkiv, I.; Inaba, M.; Ionita, C.; Ippolitov, M.; Irfan, M.; Ivanov, M.; Ivanov, V.; Izucheev, V.; Jachołkowski, A.; Jacobs, P. M.; Jahnke, C.; Jang, H. J.; Janik, M. A.; Jayarathna, P. H. S. Y.; Jena, C.; Jena, S.; Jimenez Bustamante, R. T.; Jones, P. G.; Jung, H.; Jusko, A.; Kalinak, P.; Kalweit, A.; Kamin, J.; Kang, J. H.; Kaplin, V.; Kar, S.; Karasu Uysal, A.; Karavichev, O.; Karavicheva, T.; Karpechev, E.; Kebschull, U.; Keidel, R.; Keijdener, D. L. D.; Keil, M.; Khan, K. H.; Khan, M. M.; Khan, P.; Khan, S. A.; Khanzadeev, A.; Kharlov, Y.; Kileng, B.; Kim, B.; Kim, D. W.; Kim, D. J.; Kim, H.; Kim, J. S.; Kim, M.; Kim, M.; Kim, S.; Kim, T.; Kirsch, S.; Kisel, I.; Kiselev, S.; Kisiel, A.; Kiss, G.; Klay, J. L.; Klein, C.; Klein, J.; Klein-Bösing, C.; Kluge, A.; Knichel, M. L.; Knospe, A. G.; Kobayashi, T.; Kobdaj, C.; Kofarago, M.; Köhler, M. K.; Kollegger, T.; Kolojvari, A.; Kondratiev, V.; Kondratyeva, N.; Kondratyuk, E.; Konevskikh, A.; Kouzinopoulos, C.; Kovalenko, V.; Kowalski, M.; Kox, S.; Koyithatta Meethaleveedu, G.; Kral, J.; Králik, I.; Kravčáková, A.; Krelina, M.; Kretz, M.; Krivda, M.; Krizek, F.; Kryshen, E.; Krzewicki, M.; Kubera, A. M.; Kučera, V.; Kucheriaev, Y.; Kugathasan, T.; Kuhn, C.; Kuijer, P. G.; Kulakov, I.; Kumar, J.; Kumar, L.; Kurashvili, P.; Kurepin, A.; Kurepin, A. B.; Kuryakin, A.; Kushpil, S.; Kweon, M. J.; Kwon, Y.; La Pointe, S. L.; La Rocca, P.; Lagana Fernandes, C.; Lakomov, I.; Langoy, R.; Lara, C.; Lardeux, A.; Lattuca, A.; Laudi, E.; Lea, R.; Leardini, L.; Lee, G. R.; Lee, S.; Legrand, I.; Lehnert, J.; Lemmon, R. C.; Lenti, V.; Leogrande, E.; León Monzón, I.; Leoncino, M.; Lévai, P.; Li, S.; Li, X.; Lien, J.; Lietava, R.; Lindal, S.; Lindenstruth, V.; Lippmann, C.; Lisa, M. A.; Ljunggren, H. M.; Lodato, D. F.; Loenne, P. I.; Loggins, V. R.; Loginov, V.; Loizides, C.; Lopez, X.; López Torres, E.; Lowe, A.; Lu, X.-G.; Luettig, P.; Lunardon, M.; Luparello, G.; Maevskaya, A.; Mager, M.; Mahajan, S.; Mahmood, S. M.; Maire, A.; Majka, R. D.; Malaev, M.; Maldonado Cervantes, I.; Malinina, L.; Mal'Kevich, D.; Malzacher, P.; Mamonov, A.; Manceau, L.; Manko, V.; Manso, F.; Manzari, V.; Marchisone, M.; Mareš, J.; Margagliotti, G. V.; Margotti, A.; Margutti, J.; Marín, A.; Markert, C.; Marquard, M.; Martashvili, I.; Martin, N. A.; Martin Blanco, J.; Martinengo, P.; Martínez, M. I.; Martínez García, G.; Martinez Pedreira, M.; Martynov, Y.; Mas, A.; Masciocchi, S.; Masera, M.; Masoni, A.; Massacrier, L.; Mastroserio, A.; Matyja, A.; Mayer, C.; Mazer, J.; Mazzoni, M. A.; Mcdonald, D.; Meddi, F.; Menchaca-Rocha, A.; Meninno, E.; Mercado Pérez, J.; Meres, M.; Miake, Y.; Mieskolainen, M. M.; Mikhaylov, K.; Milano, L.; Milosevic, J.; Minervini, L. M.; Mischke, A.; Mishra, A. N.; Miśkowiec, D.; Mitra, J.; Mitu, C. M.; Mohammadi, N.; Mohanty, B.; Molnar, L.; Montaño Zetina, L.; Montes, E.; Morando, M.; Moretto, S.; Morreale, A.; Morsch, A.; Muccifora, V.; Mudnic, E.; Mühlheim, D.; Muhuri, S.; Mukherjee, M.; Müller, H.; Mulligan, J. D.; Munhoz, M. G.; Murray, S.; Musa, L.; Musinsky, J.; Nandi, B. K.; Nania, R.; Nappi, E.; Naru, M. U.; Nattrass, C.; Nayak, K.; Nayak, T. K.; Nazarenko, S.; Nedosekin, A.; Nellen, L.; Ng, F.; Nicassio, M.; Niculescu, M.; Niedziela, J.; Nielsen, B. S.; Nikolaev, S.; Nikulin, S.; Nikulin, V.; Noferini, F.; Nomokonov, P.; Nooren, G.; Norman, J.; Nyanin, A.; Nystrand, J.; Oeschler, H.; Oh, S.; Oh, S. K.; Ohlson, A.; Okatan, A.; Okubo, T.; Olah, L.; Oleniacz, J.; Oliveira Da Silva, A. C.; Oliver, M. H.; Onderwaater, J.; Oppedisano, C.; Ortiz Velasquez, A.; Oskarsson, A.; Otwinowski, J.; Oyama, K.; Ozdemir, M.; Pachmayer, Y.; Pagano, P.; Paić, G.; Pajares, C.; Pal, S. K.; Pan, J.; Pandey, A. K.; Pant, D.; Papikyan, V.; Pappalardo, G. S.; Pareek, P.; Park, W. J.; Parmar, S.; Passfeld, A.; Paticchio, V.; Paul, B.; Pawlak, T.; Peitzmann, T.; Pereira Da Costa, H.; Pereira De Oliveira Filho, E.; Peresunko, D.; Pérez Lara, C. E.; Peskov, V.; Pestov, Y.; Petráček, V.; Petrov, V.; Petrovici, M.; Petta, C.; Piano, S.; Pikna, M.; Pillot, P.; Pinazza, O.; Pinsky, L.; Piyarathna, D. B.; Płoskoń, M.; Planinic, M.; Pluta, J.; Pochybova, S.; Podesta-Lerma, P. L. M.; Poghosyan, M. G.; Polichtchouk, B.; Poljak, N.; Poonsawat, W.; Pop, A.; Porteboeuf-Houssais, S.; Porter, J.; Pospisil, J.; Prasad, S. K.; Preghenella, R.; Prino, F.; Pruneau, C. A.; Pshenichnov, I.; Puccio, M.; Puddu, G.; Pujahari, P.; Punin, V.; Putschke, J.; Qvigstad, H.; Rachevski, A.; Raha, S.; Rajput, S.; Rak, J.; Rakotozafindrabe, A.; Ramello, L.; Raniwala, R.; Raniwala, S.; Räsänen, S. S.; Rascanu, B. T.; Rathee, D.; Razazi, V.; Read, K. F.; Real, J. S.; Redlich, K.; Reed, R. J.; Rehman, A.; Reichelt, P.; Reicher, M.; Reidt, F.; Ren, X.; Renfordt, R.; Reolon, A. R.; Reshetin, A.; Rettig, F.; Revol, J.-P.; Reygers, K.; Riabov, V.; Ricci, R. A.; Richert, T.; Richter, M.; Riedler, P.; Riegler, W.; Riggi, F.; Ristea, C.; Rivetti, A.; Rocco, E.; Rodríguez Cahuantzi, M.; Rodriguez Manso, A.; Røed, K.; Rogochaya, E.; Rohr, D.; Röhrich, D.; Romita, R.; Ronchetti, F.; Ronflette, L.; Rosnet, P.; Rossi, A.; Roukoutakis, F.; Roy, A.; Roy, C.; Roy, P.; Rubio Montero, A. J.; Rui, R.; Russo, R.; Ryabinkin, E.; Ryabov, Y.; Rybicki, A.; Sadovsky, S.; Šafařík, K.; Sahlmuller, B.; Sahoo, P.; Sahoo, R.; Sahoo, S.; Sahu, P. K.; Saini, J.; Sakai, S.; Saleh, M. A.; Salgado, C. A.; Salzwedel, J.; Sambyal, S.; Samsonov, V.; Sanchez Castro, X.; Šándor, L.; Sandoval, A.; Sano, M.; Santagati, G.; Sarkar, D.; Scapparone, E.; Scarlassara, F.; Scharenberg, R. P.; Schiaua, C.; Schicker, R.; Schmidt, C.; Schmidt, H. R.; Schuchmann, S.; Schukraft, J.; Schulc, M.; Schuster, T.; Schutz, Y.; Schwarz, K.; Schweda, K.; Scioli, G.; Scomparin, E.; Scott, R.; Seeder, K. S.; Seger, J. E.; Sekiguchi, Y.; Selyuzhenkov, I.; Senosi, K.; Seo, J.; Serradilla, E.; Sevcenco, A.; Shabanov, A.; Shabetai, A.; Shadura, O.; Shahoyan, R.; Shangaraev, A.; Sharma, A.; Sharma, N.; Shigaki, K.; Shtejer, K.; Sibiriak, Y.; Siddhanta, S.; Sielewicz, K. M.; Siemiarczuk, T.; Silvermyr, D.; Silvestre, C.; Simatovic, G.; Simonetti, G.; Singaraju, R.; Singh, R.; Singha, S.; Singhal, V.; Sinha, B. C.; Sinha, T.; Sitar, B.; Sitta, M.; Skaali, T. B.; Slupecki, M.; Smirnov, N.; Snellings, R. J. M.; Snellman, T. W.; Søgaard, C.; Soltz, R.; Song, J.; Song, M.; Song, Z.; Soramel, F.; Sorensen, S.; Spacek, M.; Spiriti, E.; Sputowska, I.; Spyropoulou-Stassinaki, M.; Srivastava, B. K.; Stachel, J.; Stan, I.; Stefanek, G.; Steinpreis, M.; Stenlund, E.; Steyn, G.; Stiller, J. H.; Stocco, D.; Strmen, P.; Suaide, A. A. P.; Sugitate, T.; Suire, C.; Suleymanov, M.; Sultanov, R.; Šumbera, M.; Symons, T. J. M.; Szabo, A.; Szanto de Toledo, A.; Szarka, I.; Szczepankiewicz, A.; Szymanski, M.; Takahashi, J.; Tanaka, N.; Tangaro, M. A.; Tapia Takaki, J. D.; Tarantola Peloni, A.; Tariq, M.; Tarzila, M. G.; Tauro, A.; Tejeda Muñoz, G.; Telesca, A.; Terasaki, K.; Terrevoli, C.; Teyssier, B.; Thäder, J.; Thomas, D.; Tieulent, R.; Timmins, A. R.; Toia, A.; Trogolo, S.; Trubnikov, V.; Trzaska, W. H.; Tsuji, T.; Tumkin, A.; Turrisi, R.; Tveter, T. S.; Ullaland, K.; Uras, A.; Usai, G. L.; Utrobicic, A.; Vajzer, M.; Vala, M.; Valencia Palomo, L.; Vallero, S.; Van Der Maarel, J.; Van Hoorne, J. W.; van Leeuwen, M.; Vanat, T.; Vande Vyvre, P.; Varga, D.; Vargas, A.; Vargyas, M.; Varma, R.; Vasileiou, M.; Vasiliev, A.; Vauthier, A.; Vechernin, V.; Veen, A. M.; Veldhoen, M.; Velure, A.; Venaruzzo, M.; Vercellin, E.; Vergara Limón, S.; Vernet, R.; Verweij, M.; Vickovic, L.; Viesti, G.; Viinikainen, J.; Vilakazi, Z.; Villalobos Baillie, O.; Vinogradov, A.; Vinogradov, L.; Vinogradov, Y.; Virgili, T.; Vislavicius, V.; Viyogi, Y. P.; Vodopyanov, A.; Völkl, M. A.; Voloshin, K.; Voloshin, S. A.; Volpe, G.; von Haller, B.; Vorobyev, I.; Vranic, D.; Vrláková, J.; Vulpescu, B.; Vyushin, A.; Wagner, B.; Wagner, J.; Wang, H.; Wang, M.; Wang, Y.; Watanabe, D.; Weber, M.; Weber, S. G.; Wessels, J. P.; Westerhoff, U.; Wiechula, J.; Wikne, J.; Wilde, M.; Wilk, G.; Wilkinson, J.; Williams, M. C. S.; Windelband, B.; Winn, M.; Yaldo, C. G.; Yamaguchi, Y.; Yang, H.; Yang, P.; Yano, S.; Yasnopolskiy, S.; Yin, Z.; Yokoyama, H.; Yoo, I.-K.; Yurchenko, V.; Yushmanov, I.; Zaborowska, A.; Zaccolo, V.; Zaman, A.; Zampolli, C.; Zanoli, H. J. C.; Zaporozhets, S.; Zarochentsev, A.; Závada, P.; Zaviyalov, N.; Zbroszczyk, H.; Zgura, I. S.; Zhalov, M.; Zhang, H.; Zhang, X.; Zhang, Y.; Zhao, C.; Zhigareva, N.; Zhou, D.; Zhou, Y.; Zhou, Z.; Zhu, H.; Zhu, J.; Zhu, X.; Zichichi, A.; Zimmermann, A.; Zimmermann, M. B.; Zinovjev, G.; Zyzak, M.

2016-01-01

We present results of a search for two hypothetical strange dibaryon states, i.e. the H-dibaryon and the possible Λn ‾ bound state. The search is performed with the ALICE detector in central (0-10%) Pb-Pb collisions at √{sNN} = 2.76 TeV, by invariant mass analysis in the decay modes Λn ‾ → d ‾π+ and H-dibaryon → Λpπ-. No evidence for these bound states is observed. Upper limits are determined at 99% confidence level for a wide range of lifetimes and for the full range of branching ratios. The results are compared to thermal, coalescence and hybrid UrQMD model expectations, which describe correctly the production of other loosely bound states, like the deuteron and the hypertriton.

Search for weakly decaying Λ n - and ΛΛ exotic bound states in central Pb–Pb collisions at s NN = 2.76  TeV

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

Adam, J.; Adamová, D.; Aggarwal, M. M.

Here, we present results of a search for two hypothetical strange dibaryon states, i.e. the H-dibaryon and the possiblemore » $$\\overline{Λn}$$ bound state. The search is performed with the ALICE detector in central (0-10%) Pb-Pb collisions at $$\\sqrt{s}$$$_ {NN}$$ = 2.76 TeV, by invariant mass analysis in the decay modes $$\\overline{Λn}$$ → $$\\bar{d}$$π + and H-dibaryon →Λpπ -. No evidence for these bound states is observed. Upper limits are determined at 99% confidence level for a wide range of lifetimes and for the full range of branching ratios. The results are compared to thermal, coalescence and hybrid UrQMD model expectations, which describe correctly the production of other loosely bound states, like the deuteron and the hypertriton.« less

Emergent gauge field for a chiral bound state on curved surface

NASA Astrophysics Data System (ADS)

Shi, Zhe-Yu; Zhai, Hui

2017-09-01

Emergent physics is one of the most important concepts in modern physics, and one of the most intriguing examples is the emergent gauge field. Here we show that a gauge field emerges for a chiral bound state formed by two attractively interacting particles on a curved surface. We demonstrate explicitly that the center-of-mass wave function of such a deeply bound state is monopole harmonic instead of spherical harmonic, which means that the bound state experiences a magnetic monopole at the center of the sphere. This emergent gauge field is due to the coupling between the center-of-mass and the relative motion on a curved surface, and our results can be generalized to an arbitrary curved surface. This result establishes an intriguing connection between the space curvature and gauge field, and paves an alternative way to engineer a topological state with space curvature, and may be observed in a cold atom system.

Search for weakly decaying Λ n - and ΛΛ exotic bound states in central Pb–Pb collisions at s NN = 2.76  TeV

DOE PAGES

Adam, J.; Adamová, D.; Aggarwal, M. M.; ...

2016-11-28

Here, we present results of a search for two hypothetical strange dibaryon states, i.e. the H-dibaryon and the possiblemore » $$\\overline{Λn}$$ bound state. The search is performed with the ALICE detector in central (0-10%) Pb-Pb collisions at $$\\sqrt{s}$$$_ {NN}$$ = 2.76 TeV, by invariant mass analysis in the decay modes $$\\overline{Λn}$$ → $$\\bar{d}$$π + and H-dibaryon →Λpπ -. No evidence for these bound states is observed. Upper limits are determined at 99% confidence level for a wide range of lifetimes and for the full range of branching ratios. The results are compared to thermal, coalescence and hybrid UrQMD model expectations, which describe correctly the production of other loosely bound states, like the deuteron and the hypertriton.« less

Visualization of two transfer RNAs trapped in transit during elongation factor G-mediated translocation

PubMed Central

Ramrath, David J. F.; Lancaster, Laura; Sprink, Thiemo; Mielke, Thorsten; Loerke, Justus; Noller, Harry F.; Spahn, Christian M. T.

2013-01-01

During protein synthesis, coupled translocation of messenger RNAs (mRNA) and transfer RNAs (tRNA) through the ribosome takes place following formation of each peptide bond. The reaction is facilitated by large-scale conformational changes within the ribosomal complex and catalyzed by elongtion factor G (EF-G). Previous structural analysis of the interaction of EF-G with the ribosome used either model complexes containing no tRNA or only a single tRNA, or complexes where EF-G was directly bound to ribosomes in the posttranslocational state. Here, we present a multiparticle cryo-EM reconstruction of a translocation intermediate containing two tRNAs trapped in transit, bound in chimeric intrasubunit ap/P and pe/E hybrid states. The downstream ap/P-tRNA is contacted by domain IV of EF-G and P-site elements within the 30S subunit body, whereas the upstream pe/E-tRNA maintains tight interactions with P-site elements of the swiveled 30S head. Remarkably, a tight compaction of the tRNA pair can be seen in this state. The translocational intermediate presented here represents a previously missing link in understanding the mechanism of translocation, revealing that the ribosome uses two distinct molecular ratchets, involving both intra- and intersubunit rotational movements, to drive the synchronous movement of tRNAs and mRNA. PMID:24324168

Conformational Plasticity of the Influenza A M2 Transmembrane Helix in Lipid Bilayers Under Varying pH, Drug Binding and Membrane Thickness

PubMed Central

Hu, Fanghao; Luo, Wenbin; Cady, Sarah D.; Hong, Mei

2010-01-01

Membrane proteins change their conformations to respond to environmental cues, thus conformational plasticity is important for function. The influenza A M2 protein forms an acid-activated proton channel important for the virus lifecycle. Here we have used solid-state NMR spectroscopy to examine the conformational plasticity of membrane-bound transmembrane domain of M2 (M2TM). 13C and 15N chemical shifts indicate coupled conformational changes of several pore-facing residues due to changes in bilayer thickness, drug binding and pH. The structural changes are attributed to the formation of a well-defined helical kink at G34 in the drug-bound state and in thick lipid bilayers, non-ideal backbone conformation of the secondary-gate residue V27 in the presence of drug, and non-ideal conformation of the proton-sensing residue H37 at high pH. The chemical shifts constrained the (ϕ, ψ) torsion angles for three basis states, the equilibrium among which explains the multiple resonances per site in the NMR spectra under different combinations of bilayer thickness, drug binding and pH conditions. Thus, conformational plasticity is important for the proton conduction and inhibition of M2TM. The study illustrates the utility of NMR chemical shifts for probing the structural plasticity and folding of membrane proteins. PMID:20883664

‘Life is motion’: multiscale motility of molecular motors

NASA Astrophysics Data System (ADS)

Lipowsky, Reinhard; Klumpp, Stefan

2005-07-01

Life is intimately related to complex patterns of directed movement. It is quite remarkable that all of this movement is based on filaments and motor molecules which perform mechanical work on the nanometer scale. This article reviews recent theoretical work on the motility of molecular motors and motor particles that bind to cytoskeletal filaments and walk along these filaments in a directed fashion. It is emphasized that these systems exhibit several motility regimes which are well seperated in time. In their bound state, the motor particles move with a typical velocity of about 1 μm/s. The motor cycles underlying this bound motor movement can be understood in terms of driven Brownian ratchets and networks. On larger length and time scales, the motor particles unbind from the filaments and undergo peculiar motor walks consisting of many diffusional encounters with the filaments. If the mutual exclusion (or hardcore repulsion) of these motor particles is taken into account, one finds a variety of cooperative phenomena and self-organized processes: build-up of traffic jams; active structure formation leading to steady states with spatially nonuniform density and current patterns; and active phase transitions between different steady states far from equilibrium. A particularly simple active phase transition with spontaneous symmetry breaking is predicted to occur in systems with two species of motor particles which walk on the filaments in opposite directions.

I. Aspects of the Dark Matter Problem. II. Fermion Balls

NASA Astrophysics Data System (ADS)

Tetradis, Nikolaos Athanassiou

The first part of this thesis deals with the dark matter problem. A simple non-supersymmetric extension of the standard model is presented, which provides dark matter candidates not excluded by the existing dark matter searches. The simplest candidate is the neutral component of a zero hypercharge triplet, with vector gauge interactions. The upper bound on its mass is a few TeV. We also discuss possible modifications of the standard freeze-out scenario, induced by the presence of a phase transition. More specifically, if the critical temperature of the electroweak phase transition is sufficiently small, it can change the final abundances of heavy dark matter particles, by keeping them massless for a long time. Recent experimental bounds on the Higgs mass from LEP imply that this is not the case in the minimal standard model. In the second part we discuss non-trivial configurations, involving fermions which obtain their mass through Yukawa interactions with a scalar field. Under certain conditions, the vacuum expectation value of the scalar field is shifted from the minimum of the effective potential, in regions of high fermion density. This may result in the formation of fermion bound states. We study two such cases: (a) Using the non-linear SU(3)L times SU(3)R chiral Lagrangian coupled to a field theory of nuclear forces, we show that a bound state of baryons with a well defined surface may concievably form in the presence of kaon condensation. This state is of similar density to ordinary nuclei, but has net strangeness equal to about two thirds the baryon number. We discuss the properties of lumps of strange baryon matter with baryon number between ~20 and ~10 57 where gravitational effects become important. (b) The Higgs field near a very heavy top quark or any other heavy fermion is expected to be significantly deformed. By computing explicit solutions of the classical equations of motion for a spherically symmetric configuration without gauge fields, we show that in the standard model this cannot happen without violating either vacuum stability or perturbation theory at energies very close to the top quark mass.

S-matrix method for the numerical determination of bound states.

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Madan, R. N.

1973-01-01

A rapid numerical technique for the determination of bound states of a partial-wave-projected Schroedinger equation is presented. First, one needs to integrate the equation only outwards as in the scattering case, and second, the number of trials necessary to determine the eigenenergy and the corresponding eigenfunction is considerably less than in the usual method. As a nontrivial example of the technique, bound states are calculated in the exchange approximation for the e-/He+ system and l equals 1 partial wave.

On bound-states of the Gross Neveu model with massive fundamental fermions

NASA Astrophysics Data System (ADS)

Frishman, Yitzhak; Sonnenschein, Jacob

2018-01-01

In the search for QFT's that admit boundstates, we reinvestigate the two dimensional Gross-Neveu model, but with massive fermions. By computing the self-energy for the auxiliary boundstate field and the effective potential, we show that there are no bound states around the lowest minimum, but there is a meta-stable bound state around the other minimum, a local one. The latter decays by tunneling. We determine the dependence of its lifetime on the fermion mass and coupling constant.

Bound and resonance states of the dipolar anion of hydrogen cyanide: Competition between threshold effects and rotation in an open quantum system

DOE PAGES

Fossez, K.; Michel, N.; Nazarewicz, W.; ...

2015-01-12

In this paper, bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN – are studied using a nonadiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and nonresonant scattering continuum. We devise an algorithm to identify the resonant states in the complex energy plane. To characterize spatial distributions of electronic wave functions, we introduce the body-fixed density and use it to assign families of resonant states into collective rotational bands. We find that the nonadiabatic coupling of electronic motion to molecular rotation results in a transition from the strong-coupling to weak-coupling regime.more » In the strong-coupling limit, the electron moving in a subthreshold, spatially extended halo state follows the rotational motion of the molecule. Above the ionization threshold, the electron's motion in a resonance state becomes largely decoupled from molecular rotation. Finally, the widths of resonance-band members depend primarily on the electron orbital angular momentum.« less

Elastic positron scattering by C{sub 2}H{sub 2}: Differential cross sections and virtual state formation

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

Carvalho, Claudia R.C. de; Varella, Marcio T. do N; Lima, Marco A.P.

2003-12-01

We present calculated elastic differential cross sections for positron-acetylene scattering, obtained by using the Schwinger multichannel method. Our results are in very good agreement with quasielastic experimental data of Kauppila et al. [Nucl. Instrum. Meth. Phys. Res. B 192, 162 (2002)]. We also discuss the existence of a virtual state (zero-energy resonance) in e{sup +}-C{sub 2}H{sub 2} collisions, based on the behavior of the integral cross section and of the s-wave phase shift. As expected the fixed-nuclei cross section and annihilation parameter (Z{sub eff}) present the same energy dependence at very low impact energies. As the virtual state energy approachesmore » zero, the magnitude of both cross section and Z{sub eff} are extremely enhanced (at zero impact energy). The possibility of shifting from a low-lying virtual state to a shallow bound state is not expected to significantly affect room-temperature annihilation rates.« less

The extreme Kuiper Belt binary 2001 QW322.

PubMed

Petit, J-M; Kavelaars, J J; Gladman, B J; Margot, J L; Nicholson, P D; Jones, R L; Parker, J Wm; Ashby, M L N; Bagatin, A Campo; Benavidez, P; Coffey, J; Rousselot, P; Mousis, O; Taylor, P A

2008-10-17

The study of binary Kuiper Belt objects helps to probe the dynamic conditions present during planet formation in the solar system. We report on the mutual-orbit determination of 2001 QW322, a Kuiper Belt binary with a very large separation whose properties challenge binary-formation and -evolution theories. Six years of tracking indicate that the binary's mutual-orbit period is approximately 25 to 30 years, that the orbit pole is retrograde and inclined 50 degrees to 62 degrees from the ecliptic plane, and, most surprisingly, that the mutual orbital eccentricity is <0.4. The semimajor axis of 105,000 to 135,000 kilometers is 10 times that of other near-equal-mass binaries. Because this weakly bound binary is prone to orbital disruption by interlopers, its lifetime in its present state is probably less than 1 billion years.

Majorana bound states in the finite-length chain

NASA Astrophysics Data System (ADS)

Zvyagin, A. A.

2015-08-01

Recent experiments investigating edge states in ferromagnetic atomic chains on superconducting substrate are analyzed. In particular, finite size effects are considered. It is shown how the energy of the Majorana bound state depends on the length of the chain, as well as on the parameters of the model. Oscillations of the energy of the bound edge state in the chain as a function of the length of the chain, and as a function of the applied voltage (or the chemical potential) are studied. In particular, it has been shown that oscillations can exist only for some values of the effective potential.

Evolution of complexity following a global quench

NASA Astrophysics Data System (ADS)

Moosa, Mudassir

2018-03-01

The rate of complexification of a quantum state is conjectured to be bounded from above by the average energy of the state. A different conjecture relates the complexity of a holographic CFT state to the on-shell gravitational action of a certain bulk region. We use `complexity equals action' conjecture to study the time evolution of the complexity of the CFT state after a global quench. We find that the rate of growth of complexity is not only consistent with the conjectured bound, but it also saturates the bound soon after the system has achieved local equilibrium.

Who is Mr. HAMLET? Interaction of human alpha-lactalbumin with monomeric oleic acid.

PubMed

Knyazeva, Ekaterina L; Grishchenko, Valery M; Fadeev, Roman S; Akatov, Vladimir S; Permyakov, Sergei E; Permyakov, Eugene A

2008-12-09

A specific state of the human milk Ca(2+) binding protein alpha-lactalbumin (hLA) complexed with oleic acid (OA) prepared using an OA-pretreated ion-exchange column (HAMLET) triggers several cell death pathways in various tumor cells. The possibility of preparing a hLA-OA complex with structural and cytotoxic properties similar to those of the HAMLET but under solution conditions has been explored. The complex was formed by titration of hLA by OA at pH 8.3 up to OA critical micelle concentration. We have shown that complex formation strongly depends on calcium, ionic strength, and temperature; the optimal conditions were established. The spectrofluorimetrically estimated number of OA molecules irreversibly bound per hLA molecule (after dialysis of the OA-loaded preparation against water followed by lyophilization) depends upon temperature: 2.9 at 17 degrees C (native apo-hLA; resulting complex referred to as LA-OA-17 state) and 9 at 45 degrees C (thermally unfolded apo-hLA; LA-OA-45). Intrinsic tryptophan fluorescence measurements revealed substantially decreased thermal stability of Ca(2+)-free forms of HAMLET, LA-OA-45, and OA-saturated protein. The irreversibly bound OA does not affect the Ca(2+) association constant of the protein. Phase plot analysis of fluorimetric and CD data indicates that the OA binding process involves several hLA intermediates. The effective pseudoequilibrium OA association constants for Ca(2+)-free hLA were estimated. The far-UV CD spectra of Ca(2+)-free hLA show that all OA-bound forms of the protein are characterized by elevated content of alpha-helical structure. The various hLA-OA complexes possess similar cytotoxic activities against human epidermoid larynx carcinoma cells. Overall, the LA-OA-45 complex possesses physicochemical, structural, and cytotoxic properties closely resembling those of HAMLET. The fact that the HAMLET-like complex can be formed in aqueous solution makes the process of its preparation more transparent and controllable, opening up opportunities for formation of active complexes with specific properties.

Subgap in the Surface Bound States Spectrum of Superfluid (3) 3 He-B with Rough Surface

NASA Astrophysics Data System (ADS)

Nagato, Y.; Higashitani, S.; Nagai, K.

2018-03-01

The subgap structure in the surface bound states spectrum of superfluid ^3He-B with rough surface is discussed. The subgap is formed by the level repulsion between the surface bound state and the continuum states in the course of multiple scattering by the surface roughness. We show that the level repulsion is originated from the nature of the wave function of the surface bound state that is now recognized as Majorana fermion. We study the superfluid ^3He-B with a rough surface and in a magnetic field perpendicular to the surface using the quasi-classical Green function together with a random S-matrix model. We calculate the self-consistent order parameters, the spin polarization density and the surface density of states. It is shown that the subgap is found also in a magnetic field perpendicular to the surface. The magnetic field dependence of the transverse acoustic impedance is also discussed.

Shooting quasiparticles from Andreev bound states in a superconducting constriction

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

Riwar, R.-P.; Houzet, M.; Meyer, J. S.

2014-12-15

A few-channel superconducting constriction provides a set of discrete Andreev bound states that may be populated with quasiparticles. Motivated by recent experimental research, we study the processes in an a.c. driven constriction whereby a quasiparticle is promoted to the delocalized states outside the superconducting gap and flies away. We distinguish two processes of this kind. In the process of ionization, a quasiparticle present in the Andreev bound state is transferred to the delocalized states leaving the constriction. The refill process involves two quasiparticles: one flies away while another one appears in the Andreev bound state. We notice an interesting asymmetrymore » of these processes. The electron-like quasiparticles are predominantly emitted to one side of the constriction while the hole-like ones are emitted to the other side. This produces a charge imbalance of accumulated quasiparticles, that is opposite on opposite sides of the junction. The imbalance may be detected with a tunnel contact to a normal metal lead.« less

Substrate-Triggered Addition of Dioxygen to the Diferrous Cofactor of Aldehyde-Deformylating Oxygenase to form a Diferric-Peroxide Intermediate†

PubMed Central

Nørgaard, Hanne; Warui, Douglas M.; Rajakovich, Lauren J.; Chang, Wei-chen; Booker, Squire J.; Krebs, Carsten; Bollinger, J. Martin

2013-01-01

Cyanobacterial aldehyde-deformylating oxygenases (ADOs) belong to the ferritin-like diiron-carboxylate superfamily of dioxygen-activating proteins. They catalyze conversion of saturated or mono-unsaturated Cn fatty aldehydes to formate and the corresponding Cn-1 alkanes or alkenes, respectively. This unusual, apparently redox-neutral transformation actually requires four electrons per turnover to reduce the O2 co-substrate to the oxidation state of water and incorporates one O-atom from O2 into the formate co-product. We show here that the complex of the diiron(II/II) form of ADO from Nostoc punctiforme (Np) with an aldehyde substrate reacts with O2 to form a colored intermediate with spectroscopic properties suggestive of a Fe2III/III complex with a bound peroxide. Its Mössbauer spectra reveal that the intermediate possesses an antiferromagnetically (AF) coupled Fe2III/III center with resolved sub-sites. The intermediate is long-lived in the absence of a reducing system, decaying slowly (t1/2 ~ 400 s at 5 °C) to produce a very modest yield of formate (< 0.15 enzyme equivalents), but reacts rapidly with the fully reduced form of 1-methoxy-5-methylphenazine (MeOPMS) to yield product, albeit at only ~ 50% of the maximum theoretical yield (owing to competition from one or more unproductive pathway). The results represent the most definitive evidence to date that ADO can use a diiron cofactor (rather than a homo- or hetero-dinuclear cluster involving another transition metal) and provide support for a mechanism involving attack on the carbonyl of the bound substrate by the reduced O2 moiety to form a Fe2III/III-peroxyhemiacetal complex, which undergoes reductive O-O-bond cleavage, leading to C1–C2 radical fragmentation and formation of the alk(a/e)ne and formate products. PMID:23987523

Substrate-triggered addition of dioxygen to the diferrous cofactor of aldehyde-deformylating oxygenase to form a diferric-peroxide intermediate.

PubMed

Pandelia, Maria E; Li, Ning; Nørgaard, Hanne; Warui, Douglas M; Rajakovich, Lauren J; Chang, Wei-Chen; Booker, Squire J; Krebs, Carsten; Bollinger, J Martin

2013-10-23

Cyanobacterial aldehyde-deformylating oxygenases (ADOs) belong to the ferritin-like diiron-carboxylate superfamily of dioxygen-activating proteins. They catalyze conversion of saturated or monounsaturated C(n) fatty aldehydes to formate and the corresponding C(n-1) alkanes or alkenes, respectively. This unusual, apparently redox-neutral transformation actually requires four electrons per turnover to reduce the O2 cosubstrate to the oxidation state of water and incorporates one O-atom from O2 into the formate coproduct. We show here that the complex of the diiron(II/II) form of ADO from Nostoc punctiforme (Np) with an aldehyde substrate reacts with O2 to form a colored intermediate with spectroscopic properties suggestive of a Fe2(III/III) complex with a bound peroxide. Its Mössbauer spectra reveal that the intermediate possesses an antiferromagnetically (AF) coupled Fe2(III/III) center with resolved subsites. The intermediate is long-lived in the absence of a reducing system, decaying slowly (t(1/2) ~ 400 s at 5 °C) to produce a very modest yield of formate (<0.15 enzyme equivalents), but reacts rapidly with the fully reduced form of 1-methoxy-5-methylphenazinium methylsulfate ((MeO)PMS) to yield product, albeit at only ~50% of the maximum theoretical yield (owing to competition from one or more unproductive pathway). The results represent the most definitive evidence to date that ADO can use a diiron cofactor (rather than a homo- or heterodinuclear cluster involving another transition metal) and provide support for a mechanism involving attack on the carbonyl of the bound substrate by the reduced O2 moiety to form a Fe2(III/III)-peroxyhemiacetal complex, which undergoes reductive O-O-bond cleavage, leading to C1-C2 radical fragmentation and formation of the alk(a/e)ne and formate products.

Mesoscopic structure formation in condensed matter due to vacuum fluctuations

NASA Astrophysics Data System (ADS)

Sen, Siddhartha; Gupta, Kumar S.; Coey, J. M. D.

2015-10-01

An observable influence of zero-point fluctuations of the vacuum electromagnetic field on bound electrons is well known in the hydrogen atom, where it produces the Lamb shift. Here, we adapt an approach used to explain the Lamb shift in terms of a slight expansion of the orbits due to interaction with the zero-point field and apply it to assemblies of N electrons that are modeled as independent atomically bound two-level systems. The effect is to stabilize a collective ground-state energy, which leads to a prediction of novel effects at room temperature for quasi-two-dimensional systems over a range of parameters in the model, namely, N , the two-level excitation energy ℏ ω and the ionization energy ℏ ω +ɛ . Some mesoscopic systems where these effects may be observable include water sheaths on protein or DNA, surfaces of gaseous nanobubbles, and the magnetic response of inhomogeneous, electronically dilute oxides. No such effects are envisaged for uniform three-dimensional systems.

The Systems Biology Markup Language (SBML) Level 3 Package: Flux Balance Constraints.

PubMed

Olivier, Brett G; Bergmann, Frank T

2015-09-04

Constraint-based modeling is a well established modelling methodology used to analyze and study biological networks on both a medium and genome scale. Due to their large size, genome scale models are typically analysed using constraint-based optimization techniques. One widely used method is Flux Balance Analysis (FBA) which, for example, requires a modelling description to include: the definition of a stoichiometric matrix, an objective function and bounds on the values that fluxes can obtain at steady state. The Flux Balance Constraints (FBC) Package extends SBML Level 3 and provides a standardized format for the encoding, exchange and annotation of constraint-based models. It includes support for modelling concepts such as objective functions, flux bounds and model component annotation that facilitates reaction balancing. The FBC package establishes a base level for the unambiguous exchange of genome-scale, constraint-based models, that can be built upon by the community to meet future needs (e. g. by extending it to cover dynamic FBC models).

The Systems Biology Markup Language (SBML) Level 3 Package: Flux Balance Constraints.

PubMed

Olivier, Brett G; Bergmann, Frank T

2015-06-01

Constraint-based modeling is a well established modelling methodology used to analyze and study biological networks on both a medium and genome scale. Due to their large size, genome scale models are typically analysed using constraint-based optimization techniques. One widely used method is Flux Balance Analysis (FBA) which, for example, requires a modelling description to include: the definition of a stoichiometric matrix, an objective function and bounds on the values that fluxes can obtain at steady state. The Flux Balance Constraints (FBC) Package extends SBML Level 3 and provides a standardized format for the encoding, exchange and annotation of constraint-based models. It includes support for modelling concepts such as objective functions, flux bounds and model component annotation that facilitates reaction balancing. The FBC package establishes a base level for the unambiguous exchange of genome-scale, constraint-based models, that can be built upon by the community to meet future needs (e. g. by extending it to cover dynamic FBC models).

Structures of E. coli peptide deformylase bound to formate: insight into the preference for Fe2+ over Zn2+ as the active site metal.

PubMed

Jain, Rinku; Hao, Bing; Liu, Ren-Peng; Chan, Michael K

2005-04-06

E. coli peptide deformylase (PDF) catalyzes the deformylation of nascent polypeptides generated during protein synthesis. While PDF was originally thought to be a zinc enzyme, subsequent studies revealed that the active site metal is iron. In an attempt to understand this unusual metal preference, high-resolution structures of Fe-, Co-, and Zn-PDF were determined in complex with its deformylation product, formate. In all three structures, the formate ion binds the metal and forms hydrogen-bonding interactions with the backbone nitrogen of Leu91, the amide side chain of Gln50, and the carboxylate side chain of Glu133. One key difference, however, is how the formate binds the metal. In Fe-PDF and Co-PDF, formate binds in a bidentate fashion, while in Zn-PDF, it binds in a monodentate fashion. Importantly, these structural results provide the first clues into the origins of PDF's metal-dependent activity differences. On the basis of these structures, we propose that the basis for the higher activity of Fe-PDF stems from the better ability of iron to bind and activate the tetrahedral transition state required for cleavage of the N-terminal formyl group.

Low-dimensional Representation of Error Covariance

NASA Technical Reports Server (NTRS)

Tippett, Michael K.; Cohn, Stephen E.; Todling, Ricardo; Marchesin, Dan

2000-01-01

Ensemble and reduced-rank approaches to prediction and assimilation rely on low-dimensional approximations of the estimation error covariances. Here stability properties of the forecast/analysis cycle for linear, time-independent systems are used to identify factors that cause the steady-state analysis error covariance to admit a low-dimensional representation. A useful measure of forecast/analysis cycle stability is the bound matrix, a function of the dynamics, observation operator and assimilation method. Upper and lower estimates for the steady-state analysis error covariance matrix eigenvalues are derived from the bound matrix. The estimates generalize to time-dependent systems. If much of the steady-state analysis error variance is due to a few dominant modes, the leading eigenvectors of the bound matrix approximate those of the steady-state analysis error covariance matrix. The analytical results are illustrated in two numerical examples where the Kalman filter is carried to steady state. The first example uses the dynamics of a generalized advection equation exhibiting nonmodal transient growth. Failure to observe growing modes leads to increased steady-state analysis error variances. Leading eigenvectors of the steady-state analysis error covariance matrix are well approximated by leading eigenvectors of the bound matrix. The second example uses the dynamics of a damped baroclinic wave model. The leading eigenvectors of a lowest-order approximation of the bound matrix are shown to approximate well the leading eigenvectors of the steady-state analysis error covariance matrix.

Phonon coupling in optical transitions for singlet-triplet pairs of bound excitons in semiconductors

NASA Astrophysics Data System (ADS)

Pistol, M. E.; Monemar, B.

1986-05-01

A model is presented for the observed strong difference in selection rules for coupling of phonons in the one-phonon sideband of optical spectra related to bound excitons in semiconductors. The present treatment is specialized to the case of a closely spaced pair of singlet-triplet character as the lowest electronic states, as is common for bound excitons associated with neutral complexes in materials like GaP and Si. The optical transition for the singlet bound-exciton state is found to couple strongly only to symmetric A1 modes. The triplet state has a similar coupling strength to A1 modes, but in addition strong contributions are found for replicas corresponding to high-density-of-states phonons TAX, LAX, and TOX. This can be explained by a treatment of particle-phonon coupling beyond the ordinary adiabatic approximation. A weak mixing between the singlet and triplet states is mediated by the phonon coupling, as described in first-order perturbation theory. The model derived in this work, for such phonon-induced mixing of closely spaced electronic states, is shown to explain the observed phonon coupling for several bound-exciton systems of singlet-triplet character in GaP. In addition, the observed oscillator strength of the forbidden triplet state may be explained as partly derived from phonon-induced mixing with the singlet state, which has a much larger oscillator strength.

Architectural elements and bounding surfaces in fluvial deposits: anatomy of the Kayenta formation (lower jurassic), Southwest Colorado

NASA Astrophysics Data System (ADS)

Miall, Andrew D.

1988-03-01

Three well-exposed outcrops in the Kayenta Formation (Lower Jurassic), near Dove Creek in southwestern Colorado, were studied using lateral profiles, in order to test recent regarding architectural-element analysis and the classification and interpretation of internal bounding surfaces. Examination of bounding surfaces within and between elements in the Kayenta outcrops raises problems in applying the three-fold classification of Allen (1983). Enlarging this classification to a six-fold hierarchy permits the discrimination of surfaces intermediate between Allen's second- and third-order types, corresponding to the upper bounding surfaces of macroforms, and internal erosional "reactivation" surfaces within the macroforms. Examples of the first five types of surface occur in the Kayenta outcrops at Dove Creek. The new classifications is offered as a general solution to the problem of description of complex, three-dimensional fluvial sandstone bodies. The Kayenta Formation at Dove Creek consists of a multistorey sandstone body, including the deposits of lateral- and downstream-accreted macroforms. The storeys show no internal cyclicity, neither within individual elements nor through the overall vertical thickness of the formation. Low paleocurrent variance indicates low sinuosity flow, whereas macroform geometry and orientation suggest low to moderate sinuosity. The many internal minor erosion surfaces draped with mud and followed by intraclast breccias imply frequent rapid stage fluctuation, consistent with variable (seasonal? monsonal? ephemmeral?) flow. The results suggest a fluvial architecture similar to that of the South Saskatchewan River, through with a three-dimensional geometry unlike that interpreted from surface studies of that river.

HOW TO FIND YOUNG MASSIVE CLUSTER PROGENITORS

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

Bressert, E.; Longmore, S.; Testi, L.

2012-10-20

We propose that bound, young massive stellar clusters form from dense clouds that have escape speeds greater than the sound speed in photo-ionized gas. In these clumps, radiative feedback in the form of gas ionization is bottled up, enabling star formation to proceed to sufficiently high efficiency so that the resulting star cluster remains bound even after gas removal. We estimate the observable properties of the massive proto-clusters (MPCs) for existing Galactic plane surveys and suggest how they may be sought in recent and upcoming extragalactic observations. These surveys will potentially provide a significant sample of MPC candidates that willmore » allow us to better understand extreme star-formation and massive cluster formation in the Local Universe.« less

Internal structure of acceptor-bound excitons in wide-band-gap wurtzite semiconductors

NASA Astrophysics Data System (ADS)

Gil, Bernard; Bigenwald, Pierre; Paskov, Plamen P.; Monemar, Bo

2010-02-01

We describe the internal structure of acceptor-bound excitons in wurtzite semiconductors. Our approach consists in first constructing, in the context of angular momentum algebra, the wave functions of the two-hole system that fulfill Pauli’s exclusion’s principle. Second, we construct the acceptor-bound exciton states by adding the electron states in a similar manner that two-hole states are constructed. We discuss the optical selection rules for the acceptor-bound exciton recombination. Finally, we compare our theory with experimental data for CdS and GaN. In the specific case of CdS for which much experimental information is available, we demonstrate that, compared with cubic semiconductors, the sign of the short-range hole-exchange interaction is reversed and more than one order of magnitude larger. The whole set of data is interpreted in the context of a large value of the short-range hole-exchange interaction Ξ0=3.4±0.2meV . This value dictates the splitting between the ground-state line I1 and the other transitions. The values we find for the electron-hole spin-exchange interaction and of the crystal-field splitting of the two-hole state are, respectively, -0.4±0.1 and 0.2±0.1meV . In the case of GaN, the experimental data for the acceptor-bound excitons in the case of Mg and Zn acceptors, show more than one bound-exciton line. We discuss a possible assignment of these states.

Three-color single molecule imaging shows WASP detachment from Arp2/3 complex triggers actin filament branch formation

PubMed Central

Smith, Benjamin A; Padrick, Shae B; Doolittle, Lynda K; Daugherty-Clarke, Karen; Corrêa, Ivan R; Xu, Ming-Qun; Goode, Bruce L; Rosen, Michael K; Gelles, Jeff

2013-01-01

During cell locomotion and endocytosis, membrane-tethered WASP proteins stimulate actin filament nucleation by the Arp2/3 complex. This process generates highly branched arrays of filaments that grow toward the membrane to which they are tethered, a conflict that seemingly would restrict filament growth. Using three-color single-molecule imaging in vitro we revealed how the dynamic associations of Arp2/3 complex with mother filament and WASP are temporally coordinated with initiation of daughter filament growth. We found that WASP proteins dissociated from filament-bound Arp2/3 complex prior to new filament growth. Further, mutations that accelerated release of WASP from filament-bound Arp2/3 complex proportionally accelerated branch formation. These data suggest that while WASP promotes formation of pre-nucleation complexes, filament growth cannot occur until it is triggered by WASP release. This provides a mechanism by which membrane-bound WASP proteins can stimulate network growth without restraining it. DOI: http://dx.doi.org/10.7554/eLife.01008.001 PMID:24015360

"If you have the flu symptoms, your asymptomatic spouse may better answer the willingness-to-pay question". Evidence from a double-bounded dichotomous choice model with heterogeneous anchoring.

PubMed

Schwarzinger, Michaël; Carrat, Fabrice; Luchini, Stéphane

2009-07-01

The small sample size of contingent valuation (CV) surveys conducted in patients may have limited the use of the single-bounded (SB) dichotomous choice format which is recommended in environmental economics. In this paper, we explore two ways to increase the statistical efficiency of the SB format: (1) by the inclusion of proxies in addition to patients; (2) by the addition of a follow-up dichotomous question, i.e. the double-bounded (DB) dichotomous choice format. We found that patients (n=223) and spouses (n=64) answering on behalf of the patient had on average a similar willingness-to-pay for earlier alleviation of flu symptoms. However, a patient was significantly more likely to anchor his/her answer on the first bid as compared to a spouse. Finally, our original DB model with shift effect and heterogeneous anchoring reconciled the discrepancies found in willingness-to-pay statistics between SB and DB models in keeping with increased statistical efficiency.

Explicit formula for the Holevo bound for two-parameter qubit-state estimation problem

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

Suzuki, Jun, E-mail: junsuzuki@uec.ac.jp

The main contribution of this paper is to derive an explicit expression for the fundamental precision bound, the Holevo bound, for estimating any two-parameter family of qubit mixed-states in terms of quantum versions of Fisher information. The obtained formula depends solely on the symmetric logarithmic derivative (SLD), the right logarithmic derivative (RLD) Fisher information, and a given weight matrix. This result immediately provides necessary and sufficient conditions for the following two important classes of quantum statistical models; the Holevo bound coincides with the SLD Cramér-Rao bound and it does with the RLD Cramér-Rao bound. One of the important results ofmore » this paper is that a general model other than these two special cases exhibits an unexpected property: the structure of the Holevo bound changes smoothly when the weight matrix varies. In particular, it always coincides with the RLD Cramér-Rao bound for a certain choice of the weight matrix. Several examples illustrate these findings.« less

Quantum-Fluctuation-Driven Crossover from a Dilute Bose-Einstein Condensate to a Macrodroplet in a Dipolar Quantum Fluid

NASA Astrophysics Data System (ADS)

Chomaz, L.; Baier, S.; Petter, D.; Mark, M. J.; Wächtler, F.; Santos, L.; Ferlaino, F.

2016-10-01

In a joint experimental and theoretical effort, we report on the formation of a macrodroplet state in an ultracold bosonic gas of erbium atoms with strong dipolar interactions. By precise tuning of the s -wave scattering length below the so-called dipolar length, we observe a smooth crossover of the ground state from a dilute Bose-Einstein condensate to a dense macrodroplet state of more than 2 ×104 atoms . Based on the study of collective excitations and loss features, we prove that quantum fluctuations stabilize the ultracold gas far beyond the instability threshold imposed by mean-field interactions. Finally, we perform expansion measurements, showing that although self-bound solutions are prevented by losses, the interplay between quantum stabilization and losses results in a minimal time-of-flight expansion velocity at a finite scattering length.

W-Z-top-quark bags

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

Crichigno, Marcos P.; Shuryak, Edward; Flambaum, Victor V.

2010-10-01

We discuss a new family of multiquanta-bound states in the standard model which exist due to the mutual Higgs-based attraction of the heaviest members of the standard model, namely, gauge quanta W, Z, and (anti)top quarks, t, t. We use a self-consistent mean-field approximation, up to a rather large particle number N. In this paper we do not focus on weakly bound, nonrelativistic bound states, but rather on 'bags' in which the Higgs vacuum expectation value is significantly modified or depleted. The minimal number N above which such states appear strongly depends on the ratio of the Higgs mass tomore » the masses of W, Z, t, t: For a light Higgs mass, m{sub H{approx}}50 GeV, bound states start from N{approx}O(10), but for a ''realistic'' Higgs mass, m{sub H{approx}}100 GeV, one finds metastable/bound W, Z bags only for N{approx}O(1000). We also found that in the latter case pure top bags disappear for all N, although top quarks can still be well bound to the W bags. Anticipating the cosmological applications (discussed in the following Article [Phys. Rev. D 82, 073019]) of these bags as 'doorway states' for baryosynthesis, we also consider here the existence of such metastable bags at finite temperatures, when standard-model parameters such as Higgs, gauge, and top masses are significantly modified.« less

The bound states of ultracold KRb molecules

NASA Astrophysics Data System (ADS)

Julienne, Paul; Hanna, Thomas

2009-03-01

Recently ultracold vibrational ground state ^40K^87Rb polar molecules have been made using magnetoassociation of two cold atoms to a weakly bound Feshbach molecule, followed by a two-color optical STIRAP process to transfer molecules to the molecular ground state [1]. We have used accurate potential energy curves for the singlet and triplet states of the KRb molecule [2] with coupled channels calculations to calculate all of the bound states of the ^40K^87Rb molecule as a function of magnetic field from the cold atom collision threshold to the v=0 ground state. We have also developed approximate models for understanding the changing properties of the molecular bound states as binding energy increases. Some overall conclusions from these calculations will be presented. [1] K.-K. Ni, S. Ospelkaus, M. H. G. de Miranda, A. Peer, B. Neyenhuis, J. J. Zirbel, S. Kotochigova, P. S. Julienne, D. S. Jin, and J. Ye, Science, 2008, 322, 231--235. [2] A. Pashov, O. Docenko, M. Tamanis, R. Ferber, H. Kn"ockel, and E. Tiemann, Phys. Rev. A, 2007, 76, 022511.

Functional properties of an isolated. cap alpha beta. heterodimeric human placenta insulin-like growth factor 1 receptor complex

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

Feltz, S.M.; Swanson, M.L.; Wemmie, J.A.

1988-05-03

Treatment of human placenta membranes at pH 8.5 in the presence of 2.0 mM dithiothreitol (DTT) for 5 min, followed by the simultaneous removal of the DTT and pH adjustment of pH 7.6, resulted in the formation of a functional ..cap alpha beta.. heterodimeric insulin-like growth factor 1 (IGF-1) receptor complex from the native ..cap alpha../sub 2/..beta../sub 2/ heterotetrameric disulfide-linked state. The membrane-bound ..cap alpha beta.. heterodimeric complex displayed similar curvilinear /sup 125/I-IGF-1 equilibrium binding compared to the ..cap alpha../sub 2/..beta../sub 2/ heterotetrameric complex. /sup 125/I-IGF-1 binding to both the isolated ..cap alpha../sub 2/..beta../sub 2/ heterotetrameric and ..cap alpha beta..more » heterodimeric complexes demonstrated a marked straightening of the Scatchard plots, compared to the placenta membrane-bound IGF-1 receptors, with a 2-fold increase in the high-affinity binding component. IGF-1 stimulation of IGF-1 receptor autophosphorylation indicated that the ligand-dependent activation of ..cap alpha beta.. heterodimeric protein kinase activity occurred concomitant with the reassociation into a covalent ..cap alpha../sub 2/..beta../sub 2/ heterotetrameric state. These data demonstrate that (i) a combination of alkaline pH and DTT treatment of human placenta membranes results in the formation of an ..cap alpha beta.. heterodimeric IGF-1 receptor complex, (ii) unlike the insulin receptor, high-affinity homogeneous IGF-1 binding occurs in both the ..cap alpha../sub 2/..beta../sub 2/ heterotetrameric and ..cap alpha beta.. heterodimeric complexes, and (iii) IGF-1-dependent autophosphorylation of the ..cap alpha beta.. heterodimeric IGF-1 receptor complex correlates wit an IGF-1 dependent covalent reassociation into an ..cap alpha../sub 2/..beta../sub 2/ heterotetrameric disulfide-linked state.« less

Luminescence properties and electronic structure of Ce{sup 3+}-doped gadolinium aluminum garnet

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

Dotsenko, V.P., E-mail: ssclab@ukr.net; Berezovskaya, I.V.; Voloshinovskii, A.S.

2015-04-15

Highlights: • The luminescence properties of Ce{sup 3+} ions in (Y, Gd){sub 3}Al{sub 5}O{sub 12} are analyzed. • The Gd{sup 3+} → Y{sup 3+} substitution leads to increasing of Ce{sup 3+} noncubic crystal field splitting parameter. • The excitation spectra for the Ce{sup 3+} emission in GdAG contain bands at 6.67, 7.75, and 9.76 eV. • These features are due to the Ce{sup 3+}-bound exciton formation and O 2p → Al 3s, 3p transitions. • Contributions from Al atoms to the conduction-band density of states are quite essential. - Abstract: Yttrium-gadolinium aluminum garnets (YGdAG) doped with Ce{sup 3+} ions havemore » been prepared by co-precipitation method. The luminescent properties of Ce{sup 3+} ions in Gd{sub 3(1−x)}Ce{sub 3x}Al{sub 5}O{sub 12} (x = 0.01) have been studied upon excitation in the 2–20 eV region. The substitution of Gd{sup 3+} for Y{sup 3+} in the garnet structure results in broadening the emission band and shifting its maximum towards the longer wavelengths. It was found that in addition to the 4f → 5d excitation bands of Ce{sup 3+} ions, the excitation spectra for the Ce{sup 3+} emission contain bands at 6.67, 7.75, and 9.76 eV. These bands are attributed to the Ce{sup 3+}-bound exciton formation and O 2p → Al 3s, 3p transitions, respectively. Although gadolinium states dominate near the bottom of the conduction band of Gd{sub 3}Al{sub 5}O{sub 12}, contributions from Al{sub tetr} and Al{sub oct} atoms to the conduction-band density of states are evaluated as quite essential.« less

Fermi liquid, clustering, and structure factor in dilute warm nuclear matter

NASA Astrophysics Data System (ADS)

Röpke, G.; Voskresensky, D. N.; Kryukov, I. A.; Blaschke, D.

2018-02-01

Properties of nuclear systems at subsaturation densities can be obtained from different approaches. We demonstrate the use of the density autocorrelation function which is related to the isothermal compressibility and, after integration, to the equation of state. This way we connect the Landau Fermi liquid theory well elaborated in nuclear physics with the approaches to dilute nuclear matter describing cluster formation. A quantum statistical approach is presented, based on the cluster decomposition of the polarization function. The fundamental quantity to be calculated is the dynamic structure factor. Comparing with the Landau Fermi liquid theory which is reproduced in lowest approximation, the account of bound state formation and continuum correlations gives the correct low-density result as described by the second virial coefficient and by the mass action law (nuclear statistical equilibrium). Going to higher densities, the inclusion of medium effects is more involved compared with other quantum statistical approaches, but the relation to the Landau Fermi liquid theory gives a promising approach to describe not only thermodynamic but also collective excitations and non-equilibrium properties of nuclear systems in a wide region of the phase diagram.

Landau Levels of Majorana Fermions in a Spin Liquid.

PubMed

Rachel, Stephan; Fritz, Lars; Vojta, Matthias

2016-04-22

Majorana fermions, originally proposed as elementary particles acting as their own antiparticles, can be realized in condensed-matter systems as emergent quasiparticles, a situation often accompanied by topological order. Here we propose a physical system which realizes Landau levels-highly degenerate single-particle states usually resulting from an orbital magnetic field acting on charged particles-for Majorana fermions. This is achieved in a variant of a quantum spin system due to Kitaev which is distorted by triaxial strain. This strained Kitaev model displays a spin-liquid phase with charge-neutral Majorana-fermion excitations whose spectrum corresponds to that of Landau levels, here arising from a tailored pseudomagnetic field. We show that measuring the dynamic spin susceptibility reveals the Landau-level structure by a remarkable mechanism of probe-induced bound-state formation.

Optical transitions in two-dimensional topological insulators with point defects

NASA Astrophysics Data System (ADS)

Sablikov, Vladimir A.; Sukhanov, Aleksei A.

2016-12-01

Nontrivial properties of electronic states in topological insulators are inherent not only to the surface and boundary states, but to bound states localized at structure defects as well. We clarify how the unusual properties of the defect-induced bound states are manifested in optical absorption spectra in two-dimensional topological insulators. The calculations are carried out for defects with short-range potential. We find that the defects give rise to the appearance of specific features in the absorption spectrum, which are an inherent property of topological insulators. They have the form of two or three absorption peaks that are due to intracenter transitions between electron-like and hole-like bound states.

Non-Abelian fermion parity interferometry of Majorana bound states in a Fermi sea

NASA Astrophysics Data System (ADS)

Dahan, Daniel; Tanhayi Ahari, Mostafa; Ortiz, Gerardo; Seradjeh, Babak; Grosfeld, Eytan

We study the quantum dynamics of Majorana and regular fermion bound states coupled to a one-dimensional lead. The dynamics following the quench in the coupling to the lead exhibits a series of dynamical revivals as the bound state propagates in the lead and reflects from the boundaries. We show that the nature of revivals for a single Majorana bound state depends uniquely on the presence of a resonant level in the lead. When two spatially separated Majorana modes are coupled to the lead, the revivals depend only on the phase difference between their host superconductors. Remarkably, the quench in this case effectively performs a fermion-parity interferometry between Majorana bound states, revealing their unique non-Abelian braiding. Using both analytical and numerical techniques, we find the pattern of fermion parity transfers following the quench, study its evolution in the presence of disorder and interactions, and thus, ascertain the fate of Majorana in a rough Fermi sea. Work supported in part by BSF Grant No. 2014345, ISF Grant Nos. 401/12 and 1626/16, EU Seventh Framework Programme (FP7/2007-2013) Grant No. 303742, NSF CAREER Grant DMR-1350663 and the College of Arts and Sciences at Indiana University.

The hyperbolic step potential: Anti-bound states, SUSY partners and Wigner time delays

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

Gadella, M.; Kuru, Ş.; Negro, J., E-mail: jnegro@fta.uva.es

We study the scattering produced by a one dimensional hyperbolic step potential, which is exactly solvable and shows an unusual interest because of its asymmetric character. The analytic continuation of the scattering matrix in the momentum representation has a branch cut and an infinite number of simple poles on the negative imaginary axis which are related with the so called anti-bound states. This model does not show resonances. Using the wave functions of the anti-bound states, we obtain supersymmetric (SUSY) partners which are the series of Rosen–Morse II potentials. We have computed the Wigner reflection and transmission time delays formore » the hyperbolic step and such SUSY partners. Our results show that the more bound states a partner Hamiltonian has the smaller is the time delay. We also have evaluated time delays for the hyperbolic step potential in the classical case and have obtained striking similitudes with the quantum case. - Highlights: • The scattering matrix of hyperbolic step potential is studied. • The scattering matrix has a branch cut and an infinite number of poles. • The poles are associated to anti-bound states. • Susy partners using antibound states are computed. • Wigner time delays for the hyperbolic step and partner potentials are compared.« less

Statistical mechanical estimation of the free energy of formation of E. coli biomass for use with macroscopic bioreactor balances.

PubMed

Grosz, R; Stephanopoulos, G

1983-09-01

The need for the determination of the free energy of formation of biomass in bioreactor second law balances is well established. A statistical mechanical method for the calculation of the free energy of formation of E. coli biomass is introduced. In this method, biomass is modelled to consist of a system of biopolymer networks. The partition function of this system is proposed to consist of acoustic and optical modes of vibration. Acoustic modes are described by Tarasov's model, the parameters of which are evaluated with the aid of low-temperature calorimetric data for the crystalline protein bovine chymotrypsinogen A. The optical modes are described by considering the low-temperature thermodynamic properties of biological monomer crystals such as amino acid crystals. Upper and lower bounds are placed on the entropy to establish the maximum error associated with the statistical method. The upper bound is determined by endowing the monomers in biomass with ideal gas properties. The lower bound is obtained by limiting the monomers to complete immobility. On this basis, the free energy of formation is fixed to within 10%. Proposals are made with regard to experimental verification of the calculated value and extension of the calculation to other types of biomass.

Electron accommodation dynamics in the DNA base thymine

NASA Astrophysics Data System (ADS)

King, Sarah B.; Stephansen, Anne B.; Yokoi, Yuki; Yandell, Margaret A.; Kunin, Alice; Takayanagi, Toshiyuki; Neumark, Daniel M.

2015-07-01

The dynamics of electron attachment to the DNA base thymine are investigated using femtosecond time-resolved photoelectron imaging of the gas phase iodide-thymine (I-T) complex. An ultraviolet pump pulse ejects an electron from the iodide and prepares an iodine-thymine temporary negative ion that is photodetached with a near-IR probe pulse. The resulting photoelectrons are analyzed with velocity-map imaging. At excitation energies ranging from -120 meV to +90 meV with respect to the vertical detachment energy (VDE) of 4.05 eV for I-T, both the dipole-bound and valence-bound negative ions of thymine are observed. A slightly longer rise time for the valence-bound state than the dipole-bound state suggests that some of the dipole-bound anions convert to valence-bound species. No evidence is seen for a dipole-bound anion of thymine at higher excitation energies, in the range of 0.6 eV above the I-T VDE, which suggests that if the dipole-bound anion acts as a "doorway" to the valence-bound anion, it only does so at excitation energies near the VDE of the complex.

Electron accommodation dynamics in the DNA base thymine.

PubMed

King, Sarah B; Stephansen, Anne B; Yokoi, Yuki; Yandell, Margaret A; Kunin, Alice; Takayanagi, Toshiyuki; Neumark, Daniel M

2015-07-14

The dynamics of electron attachment to the DNA base thymine are investigated using femtosecond time-resolved photoelectron imaging of the gas phase iodide-thymine (I(-)T) complex. An ultraviolet pump pulse ejects an electron from the iodide and prepares an iodine-thymine temporary negative ion that is photodetached with a near-IR probe pulse. The resulting photoelectrons are analyzed with velocity-map imaging. At excitation energies ranging from -120 meV to +90 meV with respect to the vertical detachment energy (VDE) of 4.05 eV for I(-)T, both the dipole-bound and valence-bound negative ions of thymine are observed. A slightly longer rise time for the valence-bound state than the dipole-bound state suggests that some of the dipole-bound anions convert to valence-bound species. No evidence is seen for a dipole-bound anion of thymine at higher excitation energies, in the range of 0.6 eV above the I(-)T VDE, which suggests that if the dipole-bound anion acts as a "doorway" to the valence-bound anion, it only does so at excitation energies near the VDE of the complex.

33 CFR 151.2040 - What are the mandatory ballast water management requirements for vessels equipped with ballast...

Code of Federal Regulations, 2010 CFR

2010-07-01

... United States and are bound for ports or places in the United States? 151.2040 Section 151.2040... Water Management for Control of Nonindigenous Species in Waters of the United States § 151.2040 What are... operate in the waters of the United States and are bound for ports or places in the United States? (a) A...

Serine Hydroxymethyltransferase ShrA (PA2444) Controls Rugose Small-Colony Variant Formation in Pseudomonas aeruginosa

PubMed Central

Pu, Mingming; Sheng, Lili; Song, Sooyeon; Gong, Ting; Wood, Thomas K.

2018-01-01

Pseudomonas aeruginosa causes many biofilm infections, and the rugose small-colony variants (RSCVs) of this bacterium are important for infection. We found here that inactivation of PA2444, which we determined to be a serine hydroxymethyltransferase (SHMT), leads to the RSCV phenotype of P. aeruginosa PA14. In addition, loss of PA2444 increases biofilm formation by two orders of magnitude, increases exopolysaccharide by 45-fold, and abolishes swarming. The RSCV phenotype is related to higher cyclic diguanylate concentrations due to increased activity of the Wsp chemosensory system, including diguanylate cyclase WspR. By characterizing the PA2444 enzyme in vitro, we determined the physiological function of PA2444 protein by relating it to S-adenosylmethionine (SAM) concentrations and methylation of a membrane bound methyl-accepting chemotaxis protein WspA. A whole transcriptome analysis also revealed PA2444 is related to the redox state of the cells, and the altered redox state was demonstrated by an increase in the intracellular NADH/NAD+ ratio. Hence, we provide a mechanism for how an enzyme of central metabolism controls the community behavior of the bacterium, and suggest the PA2444 protein should be named ShrA for serine hydroxymethyltransferase related to rugose colony formation. PMID:29535691

Sequence stratigraphic control on prolific HC reservoir development, Southwest Iran

USGS Publications Warehouse

Lasemi, Y.; Kondroud, K.N.

2008-01-01

An important carbonate formation in the Persian Gulf and the onshore oil fields of Southwest Iran is the Lowermost Cretaceous Fahliyan formation. The formation in Darkhowain field consists of unconformity-bounded depositional sequences containing prolific hydrocarbon reservoirs of contrasting origin. Located in the high stand systems tract (HST) of the lower sequence encompassing over 200m of oil column are the most prolific reservoir. Another reservoir is over 80m thick consisting of shallowing-upward cycles that are best developed within the transgressive systems tract of the upper sequence. Vertical facies distribution and their paleobathymetry and geophysical log signatures of the Fahliyan formation in the Darkhowain platform reveal the presence of two unconformity-bounded depositional sequences in Vail et al., Van Wagoner et al., and Sarg. The Fahliyan formation mainly consists of platform carbonates composed of restricted bioclastic lime mudstone to packstone of the platform interior, Lithocodium boundstone or ooid-intraclast-bioclast grainstone of the high energy platform margin and the bioclast packstone to lime mudstone related to the off-platform setting.

Energy conservation by oxidation of formate to carbon dioxide and hydrogen via a sodium ion current in a hyperthermophilic archaeon

PubMed Central

Lim, Jae Kyu; Mayer, Florian; Kang, Sung Gyun; Müller, Volker

2014-01-01

Thermococcus onnurineus NA1 is known to grow by the anaerobic oxidation of formate to CO2 and H2, a reaction that operates near thermodynamic equilibrium. Here we demonstrate that this reaction is coupled to ATP synthesis by a transmembrane ion current. Formate oxidation leads to H+ translocation across the cytoplasmic membrane that then drives Na+ translocation. The ion-translocating electron transfer system is rather simple, consisting of only a formate dehydrogenase module, a membrane-bound hydrogenase module, and a multisubunit Na+/H+ antiporter module. The electrochemical Na+ gradient established then drives ATP synthesis. These data give a mechanistic explanation for chemiosmotic energy conservation coupled to formate oxidation to CO2 and H2. Because it is discussed that the membrane-bound hydrogenase with the Na+/H+ antiporter module are ancestors of complex I of mitochondrial and bacterial electron transport these data also shed light on the evolution of ion transport in complex I-like electron transport chains. PMID:25049407

Energy conservation by oxidation of formate to carbon dioxide and hydrogen via a sodium ion current in a hyperthermophilic archaeon.

PubMed

Lim, Jae Kyu; Mayer, Florian; Kang, Sung Gyun; Müller, Volker

2014-08-05

Thermococcus onnurineus NA1 is known to grow by the anaerobic oxidation of formate to CO2 and H2, a reaction that operates near thermodynamic equilibrium. Here we demonstrate that this reaction is coupled to ATP synthesis by a transmembrane ion current. Formate oxidation leads to H(+) translocation across the cytoplasmic membrane that then drives Na(+) translocation. The ion-translocating electron transfer system is rather simple, consisting of only a formate dehydrogenase module, a membrane-bound hydrogenase module, and a multisubunit Na(+)/H(+) antiporter module. The electrochemical Na(+) gradient established then drives ATP synthesis. These data give a mechanistic explanation for chemiosmotic energy conservation coupled to formate oxidation to CO2 and H2. Because it is discussed that the membrane-bound hydrogenase with the Na(+)/H(+) antiporter module are ancestors of complex I of mitochondrial and bacterial electron transport these data also shed light on the evolution of ion transport in complex I-like electron transport chains.

The Laughlin liquid in an external potential

NASA Astrophysics Data System (ADS)

Rougerie, Nicolas; Yngvason, Jakob

2018-04-01

We study natural perturbations of the Laughlin state arising from the effects of trapping and disorder. These are N-particle wave functions that have the form of a product of Laughlin states and analytic functions of the N variables. We derive an upper bound to the ground state energy in a confining external potential, matching exactly a recently derived lower bound in the large N limit. Irrespective of the shape of the confining potential, this sharp upper bound can be achieved through a modification of the Laughlin function by suitably arranged quasi-holes.

SURE - SEMI-MARKOV UNRELIABILITY RANGE EVALUATOR (VAX VMS VERSION)

NASA Technical Reports Server (NTRS)

Butler, R. W.

1994-01-01

The Semi-Markov Unreliability Range Evaluator, SURE, is an analysis tool for reconfigurable, fault-tolerant systems. Traditional reliability analyses are based on aggregates of fault-handling and fault-occurrence models. SURE provides an efficient means for calculating accurate upper and lower bounds for the death state probabilities for a large class of semi-Markov models, not just those which can be reduced to critical-pair architectures. The calculated bounds are close enough (usually within 5 percent of each other) for use in reliability studies of ultra-reliable computer systems. The SURE bounding theorems have algebraic solutions and are consequently computationally efficient even for large and complex systems. SURE can optionally regard a specified parameter as a variable over a range of values, enabling an automatic sensitivity analysis. Highly reliable systems employ redundancy and reconfiguration as methods of ensuring operation. When such systems are modeled stochastically, some state transitions are orders of magnitude faster than others; that is, fault recovery is usually faster than fault arrival. SURE takes these time differences into account. Slow transitions are described by exponential functions and fast transitions are modeled by either the White or Lee theorems based on means, variances, and percentiles. The user must assign identifiers to every state in the system and define all transitions in the semi-Markov model. SURE input statements are composed of variables and constants related by FORTRAN-like operators such as =, +, *, SIN, EXP, etc. There are a dozen major commands such as READ, READO, SAVE, SHOW, PRUNE, TRUNCate, CALCulator, and RUN. Once the state transitions have been defined, SURE calculates the upper and lower probability bounds for entering specified death states within a specified mission time. SURE output is tabular. The mathematical approach chosen to solve a reliability problem may vary with the size and nature of the problem. Although different solution techniques are utilized on different programs, it is possible to have a common input language. The Systems Validation Methods group at NASA Langley Research Center has created a set of programs that form the basis for a reliability analysis workstation. The set of programs are: SURE reliability analysis program (COSMIC program LAR-13789, LAR-14921); the ASSIST specification interface program (LAR-14193, LAR-14923), PAWS/STEM reliability analysis programs (LAR-14165, LAR-14920); and the FTC fault tree tool (LAR-14586, LAR-14922). FTC is used to calculate the top-event probability for a fault tree. PAWS/STEM and SURE are programs which interpret the same SURE language, but utilize different solution methods. ASSIST is a preprocessor that generates SURE language from a more abstract definition. SURE, ASSIST, and PAWS/STEM are also offered as a bundle. Please see the abstract for COS-10039/COS-10041, SARA - SURE/ASSIST Reliability Analysis Workstation, for pricing details. SURE was originally developed for DEC VAX series computers running VMS and was later ported for use on Sun computers running SunOS. The VMS version (LAR13789) is written in PASCAL, C-language, and FORTRAN 77. The standard distribution medium for the VMS version of SURE is a 9-track 1600 BPI magnetic tape in VMSINSTAL format. It is also available on a TK50 tape cartridge in VMSINSTAL format. Executables are included. The Sun UNIX version (LAR14921) is written in ANSI C-language and PASCAL. An ANSI compliant C compiler is required in order to compile the C portion of this package. The standard distribution medium for the Sun version of SURE is a .25 inch streaming magnetic tape cartridge in UNIX tar format. Both Sun3 and Sun4 executables are included. SURE was developed in 1988 and last updated in 1992. DEC, VAX, VMS, and TK50 are trademarks of Digital Equipment Corporation. TEMPLATE is a registered trademark of Template Graphics Software, Inc. UNIX is a registered trademark of AT&T Bell Laboratories. Sun3 and Sun4 are trademarks of Sun Microsystems, Inc.

SURE - SEMI-MARKOV UNRELIABILITY RANGE EVALUATOR (SUN VERSION)

NASA Technical Reports Server (NTRS)

Butler, R. W.

1994-01-01

The Semi-Markov Unreliability Range Evaluator, SURE, is an analysis tool for reconfigurable, fault-tolerant systems. Traditional reliability analyses are based on aggregates of fault-handling and fault-occurrence models. SURE provides an efficient means for calculating accurate upper and lower bounds for the death state probabilities for a large class of semi-Markov models, not just those which can be reduced to critical-pair architectures. The calculated bounds are close enough (usually within 5 percent of each other) for use in reliability studies of ultra-reliable computer systems. The SURE bounding theorems have algebraic solutions and are consequently computationally efficient even for large and complex systems. SURE can optionally regard a specified parameter as a variable over a range of values, enabling an automatic sensitivity analysis. Highly reliable systems employ redundancy and reconfiguration as methods of ensuring operation. When such systems are modeled stochastically, some state transitions are orders of magnitude faster than others; that is, fault recovery is usually faster than fault arrival. SURE takes these time differences into account. Slow transitions are described by exponential functions and fast transitions are modeled by either the White or Lee theorems based on means, variances, and percentiles. The user must assign identifiers to every state in the system and define all transitions in the semi-Markov model. SURE input statements are composed of variables and constants related by FORTRAN-like operators such as =, +, *, SIN, EXP, etc. There are a dozen major commands such as READ, READO, SAVE, SHOW, PRUNE, TRUNCate, CALCulator, and RUN. Once the state transitions have been defined, SURE calculates the upper and lower probability bounds for entering specified death states within a specified mission time. SURE output is tabular. The mathematical approach chosen to solve a reliability problem may vary with the size and nature of the problem. Although different solution techniques are utilized on different programs, it is possible to have a common input language. The Systems Validation Methods group at NASA Langley Research Center has created a set of programs that form the basis for a reliability analysis workstation. The set of programs are: SURE reliability analysis program (COSMIC program LAR-13789, LAR-14921); the ASSIST specification interface program (LAR-14193, LAR-14923), PAWS/STEM reliability analysis programs (LAR-14165, LAR-14920); and the FTC fault tree tool (LAR-14586, LAR-14922). FTC is used to calculate the top-event probability for a fault tree. PAWS/STEM and SURE are programs which interpret the same SURE language, but utilize different solution methods. ASSIST is a preprocessor that generates SURE language from a more abstract definition. SURE, ASSIST, and PAWS/STEM are also offered as a bundle. Please see the abstract for COS-10039/COS-10041, SARA - SURE/ASSIST Reliability Analysis Workstation, for pricing details. SURE was originally developed for DEC VAX series computers running VMS and was later ported for use on Sun computers running SunOS. The VMS version (LAR13789) is written in PASCAL, C-language, and FORTRAN 77. The standard distribution medium for the VMS version of SURE is a 9-track 1600 BPI magnetic tape in VMSINSTAL format. It is also available on a TK50 tape cartridge in VMSINSTAL format. Executables are included. The Sun UNIX version (LAR14921) is written in ANSI C-language and PASCAL. An ANSI compliant C compiler is required in order to compile the C portion of this package. The standard distribution medium for the Sun version of SURE is a .25 inch streaming magnetic tape cartridge in UNIX tar format. Both Sun3 and Sun4 executables are included. SURE was developed in 1988 and last updated in 1992. DEC, VAX, VMS, and TK50 are trademarks of Digital Equipment Corporation. TEMPLATE is a registered trademark of Template Graphics Software, Inc. UNIX is a registered trademark of AT&T Bell Laboratories. Sun3 and Sun4 are trademarks of Sun Microsystems, Inc.

Forbidden regimes in the distribution of bipartite quantum correlations due to multiparty entanglement

NASA Astrophysics Data System (ADS)

Kumar, Asutosh; Dhar, Himadri Shekhar; Prabhu, R.; Sen(De), Aditi; Sen, Ujjwal

2017-05-01

Monogamy is a nonclassical property that limits the distribution of quantum correlation among subparts of a multiparty system. We show that monogamy scores for different quantum correlation measures are bounded above by functions of genuine multipartite entanglement for a large majority of pure multiqubit states. The bound is universal for all three-qubit pure states. We derive necessary conditions to characterize the states that violate the bound, which can also be observed by numerical simulation for a small set of states, generated Haar uniformly. The results indicate that genuine multipartite entanglement restricts the distribution of bipartite quantum correlations in a multiparty system.

Updated RICE Bounds on Ultrahigh Energy Neutrino fluxes and interactions

NASA Astrophysics Data System (ADS)

Hussain, Shahid; McKay, Douglas

2006-04-01

We explore limits on low scale gravity models set by results from the Radio Ice Cherenkov Experiment's (RICE) ongoing search for cosmic ray neutrinos in the cosmogenic, or GZK, energy range. The bound on, MD, the fundamental scale of gravity, depends upon cosmogenic flux model, black hole formation and decay treatments, inclusion of graviton mediated elastic neutrino processes, and the number of large extra dimensions, d. We find bounds in the interval 0.9 TeV < MD < 10 TeV. Values d = 5, 6 and 7, for which laboratory and astrophysical bounds on LSG models are less restrictive, lead to essentially the same limits on MD.

Finite-Momentum Dimer Bound State in Spin-Orbit Coupled Fermi Gas

NASA Astrophysics Data System (ADS)

Dong, Lin; Jiang, Lei; Hu, Hui; Pu, Han

2013-03-01

We investigate the two-body properties of a spin-1/2 Fermi gas subject to a spin-orbit coupling induced by laser fields. When attractive s-wave interaction between unlike spins is present, the system may form a dimer bound state. Surprisingly, under proper conditions, the bound state obtains finite center-of-mass momentum, whereas under the same condition but in the absence of the two-body interaction, the system has zero total momentum. This unusual result can be regarded as a consequence of the broken Galilean invariance by the spin-orbit coupling. Such a finite-momentum bound state will have profound effects on the many-body properties of the system. HP is supported by the NSF, the Welch Foundation (Grant No. C-1669), and DARPA. HH is supported by the ARC Discovery Projects (Grant No. DP0984522) and the National Basic Research Program of China (NFRP-China, Grant No. 2011CB921502).

Index theorem for the flat Andreev bound states at a dirty surface of a nodal superconductor

NASA Astrophysics Data System (ADS)

Ikegaya, Satoshi; Asano, Yasuhiro

2018-03-01

We discuss the stability of at-band Andreev bound states appearing at a surface of a nodal unconventional superconductor. In the clean limit, the existence of the surface bound states is topologically characterized by a momentum-dependent topological invariant: one-dimensional winding number de ned in the restricted Brillouin zone. Thus, such topological invariant is ill-defined in the presence of potential disorder which is inevitable in experiments. By paying attention to chiral symmetry of the Hamiltonian, we provide an alternative topological index N ZES that predicts the number of Andreev bound states at a dirty surface of an unconventional superconductor. Moreover, we demonstrate that the zero-bias differential conductance in a normal metal/unconventional superconductor junction is quantized at (4e 2 /h)|N ZES | in the limit of strong impurity scattering in the normal metal.

Binding of the B D D ¯ and B D D systems

NASA Astrophysics Data System (ADS)

Dias, J. M.; Debastiani, V. R.; Roca, L.; Sakai, S.; Oset, E.

2017-11-01

We study theoretically the B D D ¯ and B D D systems to see if they allow for possible bound or resonant states. The three-body interaction is evaluated implementing the fixed center approximation to the Faddeev equations which considers the interaction of a D or D ¯ particle with the components of a B D cluster, previously proved to form a bound state. We find an I (JP)=1 /2 (0-) bound state for the B D D ¯ system at an energy around 8925-8985 MeV within uncertainties, which would correspond to a bottom hidden-charm meson. In contrast, for the B D D system, which would be bottom double-charm and hence manifestly exotic, we have found hints of a bound state in the energy region 8935-8985 MeV, but the results are not stable under the uncertainties of the model, and we cannot assure, nor rule out, the possibility of a B D D three-body state.

Does Question Format Matter? Valuing an Endangered Species

Treesearch

Dixie Watts Reaves; Randall A. Kramer; Thomas P. Holmes

1999-01-01

A three-way treatment design is used to compare contingent valuation response formats. Respondents are asked to value an endangered species (the red-cockaded woodpecker) and the restoration of its habitat following a natural disaster. For three question formats (open-ended, payment card, and double-bounded dichotomous choice), differences in survey response rates,...

Energetics of subdomain movements and fluorescence probe solvation environment change in ATP-bound myosin.

PubMed

Harris, Michael J; Woo, Hyung-June

2008-11-01

Energetics of conformational changes experienced by an ATP-bound myosin head detached from actin was studied by all-atom explicit water umbrella sampling simulations. The statistics of coupling between large scale domain movements and smaller scale structural features were examined, including the closing of the ATP binding pocket, and a number of key hydrogen bond formations shown to play roles in structural and biochemical studies. The statistics for the ATP binding pocket open/close transition show an evolution of the relative stability from the open state in the early stages of the recovery stroke to the stable closed state after the stroke. The change in solvation environment of the fluorescence probe Trp507 (scallop numbering; 501 in Dictyostelium discoideum) indicates that the probe faithfully reflects the closing of the binding pocket as previously shown in experimental studies, while being directly coupled to roughly the early half of the overall large scale conformational change of the converter domain rotation. The free energy change of this solvation environment change, in particular, is -1.3 kcal/mol, in close agreement with experimental estimates. In addition, our results provide direct molecular level data allowing for interpretations of the fluorescence experiments of myosin conformational change in terms of the de-solvation of Trp side chain.

Localization behavior at bound Bi complex states in GaA s 1 - x B i x

DOE PAGES

Alberi, K.; Christian, T. M.; Fluegel, B.; ...

2017-07-01

While bismuth-related states are known to localize carriers in GaAs 1-xBi x alloys, the localization behavior of distinct Bi pair, triplet and cluster states bound above the valence band is less well understood. We probe localization at three different Bi complex states in dilute GaAs 1-xBi x alloys using magneto-photoluminescence and time-resolved photoluminescence spectroscopy. The mass of electrons Coulomb-bound to holes trapped at Bi pair states is found to increase relative to the average electron mass in the alloy. This increase is attributed to enhanced local compressive strain in the immediate vicinity of the pairs. The dependence of energy transfermore » between these states on composition is also explored.« less

Substrate-bound outward-open state of the betaine transporter BetP provides insights into Na+ coupling

NASA Astrophysics Data System (ADS)

Perez, Camilo; Faust, Belinda; Mehdipour, Ahmad Reza; Francesconi, Kevin A.; Forrest, Lucy R.; Ziegler, Christine

2014-07-01

The Na+-coupled betaine symporter BetP shares a highly conserved fold with other sequence unrelated secondary transporters, for example, with neurotransmitter symporters. Recently, we obtained atomic structures of BetP in distinct conformational states, which elucidated parts of its alternating-access mechanism. Here, we report a structure of BetP in a new outward-open state in complex with an anomalous scattering substrate, adding a fundamental piece to an unprecedented set of structural snapshots for a secondary transporter. In combination with molecular dynamics simulations these structural data highlight important features of the sequential formation of the substrate and sodium-binding sites, in which coordinating water molecules play a crucial role. We observe a strictly interdependent binding of betaine and sodium ions during the coupling process. All three sites undergo progressive reshaping and dehydration during the alternating-access cycle, with the most optimal coordination of all substrates found in the closed state.

The activation of the [NiFe]-hydrogenase from Allochromatium vinosum. An infrared spectro-electrochemical study.

PubMed

Bleijlevens, Boris; van Broekhuizen, Fleur A; De Lacey, Antonio L; Roseboom, Winfried; Fernandez, Victor M; Albracht, Simon P J

2004-09-01

The membrane-bound [NiFe]-hydrogenase from Allochromatium vinosum can occur in several inactive or active states. This study presents the first systematic infrared characterisation of the A. vinosum enzyme, with emphasis on the spectro-electrochemical properties of the inactive/active transition. This transition involves an energy barrier, which can be overcome at elevated temperatures. The reduced Ready enzyme can exist in two different inactive states, which are in an apparent acid-base equilibrium. It is proposed that a hydroxyl ligand in a bridging position in the Ni-Fe site is protonated and that the formed water molecule is subsequently removed. This enables the active site to bind hydrogen in a bridging position, allowing the formation of the fully active state of the enzyme. It is further shown that the active site in enzyme reduced by 1 bar H(2) can occur in three different electron paramagnetic resonance (EPR)-silent states with a different degree of protonation.

Cloud droplet activation through oxidation of organic aerosol influenced by temperature and particle phase state: CLOUD ACTIVATION BY AGED ORGANIC AEROSOL

DOE PAGES

Slade, Jonathan H.; Shiraiwa, Manabu; Arangio, Andrea; ...

2017-02-04

Chemical aging of organic aerosol (OA) through multiphase oxidation reactions can alter their cloud condensation nuclei (CCN) activity and hygroscopicity. However, the oxidation kinetics and OA reactivity depend strongly on the particle phase state, potentially influencing the hydrophobic-to-hydrophilic conversion rate of carbonaceous aerosol. Here, amorphous Suwannee River fulvic acid (SRFA) aerosol particles, a surrogate humic-like substance (HULIS) that contributes substantially to global OA mass, are oxidized by OH radicals at different temperatures and phase states. When oxidized at low temperature in a glassy solid state, the hygroscopicity of SRFA particles increased by almost a factor of two, whereas oxidation ofmore » liquid-like SRFA particles at higher temperatures did not affect CCN activity. Low-temperature oxidation appears to promote the formation of highly-oxygenated particle-bound fragmentation products with lower molar mass and greater CCN activity, underscoring the importance of chemical aging in the free troposphere and its influence on the CCN activity of OA.« less

Glycoprotein biosynthesis in animal cells grown in suspension culture. Assembly of lipid-linked saccharides and formation of protein-bound 'high-mannose' oligosaccharides.

PubMed Central

Bailey, D S; Burke, J; Sinclair, R; Mukherjee, B B

1981-01-01

Glycoprotein biosynthesis was studied with mouse L-cells grown in suspension culture. Glucose-deprived cells incorporated [3H]mannose into 'high-mannose' protein-bound oligosaccharides and a few relatively high-molecular-weight lipid-linked oligosaccharides. The latter were retained by DEAE-cellulose and turned over quite slowly during pulse--chase experiments. Increased heterogeneity in size of lipid-linked oligosaccharides developed during prolonged glucose deprivation. Sequential elongation of lipid-linked oligosaccharides was also observed, and conditions that prevented the assembly of the higher lipid-linked oligosaccharides also prevented the formation of the larger protein-bound 'high-mannose' oligosaccharides. In parallel experiments, [3H]mannose was incorporated into a total polyribosome fraction, suggesting that mannose residues were transferred co-translationally to nascent protein. Membrane preparations from these cells catalysed the assembly from UDP-N-acetyl-D-[6-3H]glucosamine and GDP-D-[U-14C]mannose of polyisoprenyl diphosphate derivatives whose oligosaccharide moieties were heterogeneous in size. Elongation of the N-acetyl-D-[6-3H]glucosamine-initiated glycolipids with mannose residues produced several higher lipid-linked oligosaccharides similar to those seen during glucose deprivation in vivo. Glucosylation of these mannose-containing oligosaccharides from UDP-D-[6-3H]glucose was restricted to those of a relatively high molecular weight. Protein-bound saccharides formed in vitro were mainly smaller in size than those assembled on the lipid acceptors. These results support the involvement of lipid-linked saccharides in the synthesis of asparagine-linked glycoproteins, but show both in vivo and in vitro that protein-bound 'high-mannose' oligosaccharide formation can occur independently of higher lipid-linked oligosaccharide synthesis. PMID:7306042

Impact of Bounded Noise and Rewiring on the Formation and Instability of Spiral Waves in a Small-World Network of Hodgkin-Huxley Neurons.

PubMed

Yao, Yuangen; Deng, Haiyou; Ma, Chengzhang; Yi, Ming; Ma, Jun

2017-01-01

Spiral waves are observed in the chemical, physical and biological systems, and the emergence of spiral waves in cardiac tissue is linked to some diseases such as heart ventricular fibrillation and epilepsy; thus it has importance in theoretical studies and potential medical applications. Noise is inevitable in neuronal systems and can change the electrical activities of neuron in different ways. Many previous theoretical studies about the impacts of noise on spiral waves focus an unbounded Gaussian noise and even colored noise. In this paper, the impacts of bounded noise and rewiring of network on the formation and instability of spiral waves are discussed in small-world (SW) network of Hodgkin-Huxley (HH) neurons through numerical simulations, and possible statistical analysis will be carried out. Firstly, we present SW network of HH neurons subjected to bounded noise. Then, it is numerically demonstrated that bounded noise with proper intensity σ, amplitude A, or frequency f can facilitate the formation of spiral waves when rewiring probability p is below certain thresholds. In other words, bounded noise-induced resonant behavior can occur in the SW network of neurons. In addition, rewiring probability p always impairs spiral waves, while spiral waves are confirmed to be robust for small p, thus shortcut-induced phase transition of spiral wave with the increase of p is induced. Furthermore, statistical factors of synchronization are calculated to discern the phase transition of spatial pattern, and it is confirmed that larger factor of synchronization is approached with increasing of rewiring probability p, and the stability of spiral wave is destroyed.

Floquet resonant states and validity of the Floquet-Magnus expansion in the periodically driven Friedrichs models

NASA Astrophysics Data System (ADS)

Mori, Takashi

2015-02-01

The Floquet eigenvalue problem is analyzed for periodically driven Friedrichs models on discrete and continuous space. In the high-frequency regime, there exists a Floquet bound state consistent with the Floquet-Magnus expansion in the discrete Friedrichs model, while it is not the case in the continuous model. In the latter case, however, the bound state predicted by the Floquet-Magnus expansion appears as a metastable state whose lifetime diverges in the limit of large frequencies. We obtain the lifetime by evaluating the imaginary part of the quasienergy of the Floquet resonant state. In the low-frequency regime, there is no Floquet bound state and instead the Floquet resonant state with exponentially small imaginary part of the quasienergy appears, which is understood as the quantum tunneling in the energy space.

Formate bound to cytochrome oxidase can be removed by cyanide and by reduction.

PubMed

Chang, K T; Palmer, G

1996-12-18

Using 14C-radiolabeled formate we have found that the rapid form of oxidized cytochrome oxidase can bind up to 1 mol of formate. Treatment of this formate-ligated enzyme with excess cyanide releases 97% of the radiolabel while reduction of formate-labeled enzyme with NADH+ruthenium releases 80-85% of the radioactivity. These data are most simply interpreted by assuming that formate binds to the heme iron of cytochrome a3.

An analytical study of nitrogen oxides and carbon monoxide emissions in hydrocarbon combustion with added nitrogen, preliminary results

NASA Technical Reports Server (NTRS)

Bittker, D. A.

1979-01-01

The effect of combustor operating conditions on the conversion of fuel-bound nitrogen (FBN) to nitrogen oxides NO sub x was analytically determined. The effect of FBN and of operating conditions on carbon monoxide (CO) formation was also studied. For these computations, the combustor was assumed to be a two stage, adiabatic, perfectly-stirred reactor. Propane-air was used as the combustible mixture and fuel-bound nitrogen was simulated by adding nitrogen atoms to the mixture. The oxidation of propane and formation of NO sub x and CO were modeled by a fifty-seven reaction chemical mechanism. The results for NO sub x and CO formation are given as functions of primary and secondary stage equivalence ratios and residence times.

Unusual temperature dependence of the dissociative electron attachment cross section of 2-thiouracil

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

Kopyra, Janina; Abdoul-Carime, Hassan; Université Lyon 1, Villeurbanne

At low energies (<3 eV), molecular dissociation is controlled by dissociative electron attachment for which the initial step, i.e., the formation of the transient negative ion, can be initiated by shape resonance or vibrational Feshbach resonance (VFR) mediated by the formation of a dipole bound anion. The temperature dependence for shape-resonances is well established; however, no experimental information is available yet on the second mechanism. Here, we show that the dissociation cross section for VFRs mediated by the formation of a dipole bound anion decreases as a function of a temperature. The change remains, however, relatively small in the temperaturemore » range of 370-440 K but it might be more pronounced at the extended temperature range.« less

An upper bound on the second order asymptotic expansion for the quantum communication cost of state redistribution

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

Datta, Nilanjana, E-mail: n.datta@statslab.cam.ac.uk; Hsieh, Min-Hsiu, E-mail: Min-Hsiu.Hsieh@uts.edu.au; Oppenheim, Jonathan, E-mail: j.oppenheim@ucl.ac.uk

State redistribution is the protocol in which given an arbitrary tripartite quantum state, with two of the subsystems initially being with Alice and one being with Bob, the goal is for Alice to send one of her subsystems to Bob, possibly with the help of prior shared entanglement. We derive an upper bound on the second order asymptotic expansion for the quantum communication cost of achieving state redistribution with a given finite accuracy. In proving our result, we also obtain an upper bound on the quantum communication cost of this protocol in the one-shot setting, by using the protocol ofmore » coherent state merging as a primitive.« less

Validation of the SURE Program, phase 1

NASA Technical Reports Server (NTRS)

Dotson, Kelly J.

1987-01-01

Presented are the results of the first phase in the validation of the SURE (Semi-Markov Unreliability Range Evaluator) program. The SURE program gives lower and upper bounds on the death-state probabilities of a semi-Markov model. With these bounds, the reliability of a semi-Markov model of a fault-tolerant computer system can be analyzed. For the first phase in the validation, fifteen semi-Markov models were solved analytically for the exact death-state probabilities and these solutions compared to the corresponding bounds given by SURE. In every case, the SURE bounds covered the exact solution. The bounds, however, had a tendency to separate in cases where the recovery rate was slow or the fault arrival rate was fast.

The determination of potential energy curve and dipole moment of the (5)0{sup +} electronic state of {sup 85}Rb{sup 133}Cs molecule by high resolution photoassociation spectroscopy

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

Yuan, Jinpeng; Zhao, Yanting, E-mail: zhaoyt@sxu.edu.cn; Ji, Zhonghua

2015-12-14

We present the formation of ultracold {sup 85}Rb{sup 133}Cs molecules in the (5)0{sup +} electronic state by photoassociation and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 vibrational and lowest J = 0 levels are identified with rotationally resolved high resolution photoassociation spectra. Precise Dunham coefficients are determined for the (5)0{sup +} state with high accuracy, then the Rydberg-Klein-Rees potential energy curve is derived. The electric dipole moments with respect to the vibrational numbers of the (5)0{sup +} electronic state of {sup 85}Rb{sup 133}Cs molecule are also measured inmore » the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5)0{sup +} state are helpful to understand the molecular structure and discover suitable transition pathways for transferring ultracold atoms to deeply bound rovibrational levels of the electronic ground state.« less

Mercury

NASA Technical Reports Server (NTRS)

Vilas, Faith (Editor); Chapman, Clark R. (Editor); Matthews, Mildred Shapley (Editor)

1988-01-01

Papers are presented on future observations of and missions to Mercury, the photometry and polarimetry of Mercury, the surface composition of Mercury from reflectance spectrophotometry, the Goldstone radar observations of Mercury, the radar observations of Mercury, the stratigraphy and geologic history of Mercury, the geomorphology of impact craters on Mercury, and the cratering record on Mercury and the origin of impacting objects. Consideration is also given to the tectonics of Mercury, the tectonic history of Mercury, Mercury's thermal history and the generation of its magnetic field, the rotational dynamics of Mercury and the state of its core, Mercury's magnetic field and interior, the magnetosphere of Mercury, and the Mercury atmosphere. Other papers are on the present bounds on the bulk composition of Mercury and the implications for planetary formation processes, the building stones of the planets, the origin and composition of Mercury, the formation of Mercury from planetesimals, and theoretical considerations on the strange density of Mercury.

The discovery of [Ni(NHC)RCN]2 species and their role as cycloaddition catalysts for the formation of pyridines.

PubMed

Stolley, Ryan M; Duong, Hung A; Thomas, David R; Louie, Janis

2012-09-12

The reaction of Ni(COD)(2), IPr, and nitrile affords dimeric [Ni(IPr)RCN](2) in high yields. X-ray analysis revealed these species display simultaneous η(1)- and η(2)-nitrile binding modes. These dimers are catalytically competent in the formation of pyridines from the cycloaddition of diynes and nitriles. Kinetic analysis showed the reaction to be first order in [Ni(IPr)RCN](2), zeroth order in added IPr, zeroth order in nitrile, and zeroth order in diyne. Extensive stoichiometric competition studies were performed, and selective incorporation of the exogenous, not dimer bound, nitrile was observed. Post cycloaddition, the dimeric state was found to be largely preserved. Nitrile and ligand exchange experiments were performed and found to be inoperative in the catalytic cycle. These observations suggest a mechanism whereby the catalyst is activated by partial dimer-opening followed by binding of exogenous nitrile and subsequent oxidative heterocoupling.

Computational Investigation of Amine–Oxygen Exciplex Formation

PubMed Central

Haupert, Levi M.; Simpson, Garth J.; Slipchenko, Lyudmila V.

2012-01-01

It has been suggested that fluorescence from amine-containing dendrimer compounds could be the result of a charge transfer between amine groups and molecular oxygen [Chu, C.-C.; Imae, T. Macromol. Rapid Commun. 2009, 30, 89.]. In this paper we employ equation-of-motion coupled cluster computational methods to study the electronic structure of an ammonia–oxygen model complex to examine this possibility. The results reveal several bound electronic states with charge transfer character with emission energies generally consistent with previous observations. However, further work involving confinement, solvent, and amine structure effects will be necessary for more rigorous examination of the charge transfer fluorescence hypothesis. PMID:21812447

Effects of unconventional breakup modes on incomplete fusion of weakly bound nuclei

NASA Astrophysics Data System (ADS)

Diaz-Torres, Alexis; Quraishi, Daanish

2018-02-01

The incomplete fusion dynamics of 6Li+209Bi collisions at energies above the Coulomb barrier is investigated. The classical dynamical model implemented in the platypus code is used to understand and quantify the impact of both 6Li resonance states and transfer-triggered breakup modes (involving short-lived projectile-like nuclei such as 8Be and 5Li) on the formation of incomplete fusion products. Model calculations explain the experimental incomplete-fusion excitation function fairly well, indicating that (i) delayed direct breakup of 6Li reduces the incomplete fusion cross sections and (ii) the neutron-stripping channel practically determines those cross sections.

Quantum speed limit for arbitrary initial states

PubMed Central

Zhang, Ying-Jie; Han, Wei; Xia, Yun-Jie; Cao, Jun-Peng; Fan, Heng

2014-01-01

The minimal time a system needs to evolve from an initial state to its one orthogonal state is defined as the quantum speed limit time, which can be used to characterize the maximal speed of evolution of a quantum system. This is a fundamental question of quantum physics. We investigate the generic bound on the minimal evolution time of the open dynamical quantum system. This quantum speed limit time is applicable to both mixed and pure initial states. We then apply this result to the damped Jaynes-Cummings model and the Ohimc-like dephasing model starting from a general time-evolution state. The bound of this time-dependent state at any point in time can be found. For the damped Jaynes-Cummings model, when the system starts from the excited state, the corresponding bound first decreases and then increases in the Markovian dynamics. While in the non-Markovian regime, the speed limit time shows an interesting periodic oscillatory behavior. For the case of Ohimc-like dephasing model, this bound would be gradually trapped to a fixed value. In addition, the roles of the relativistic effects on the speed limit time for the observer in non-inertial frames are discussed. PMID:24809395

Pairing from strong repulsion in triangular lattice Hubbard model

NASA Astrophysics Data System (ADS)

Zhang, Shang-Shun; Zhu, Wei; Batista, Cristian D.

2018-04-01

We propose a pairing mechanism between holes in the dilute limit of doped frustrated Mott insulators. Hole pairing arises from a hole-hole-magnon three-body bound state. This pairing mechanism has its roots on single-hole kinetic energy frustration, which favors antiferromagnetic (AFM) correlations around the hole. We demonstrate that the AFM polaron (hole-magnon bound state) produced by a single hole propagating on a field-induced polarized background is strong enough to bind a second hole. The effective interaction between these three-body bound states is repulsive, implying that this pairing mechanism is relevant for superconductivity.

On the spin- 1/2 Aharonov–Bohm problem in conical space: Bound states, scattering and helicity nonconservation

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

Andrade, F.M., E-mail: fmandrade@uepg.br; Silva, E.O., E-mail: edilbertoo@gmail.com; Pereira, M., E-mail: marciano@uepg.br

2013-12-15

In this work the bound state and scattering problems for a spin- 1/2 particle undergone to an Aharonov–Bohm potential in a conical space in the nonrelativistic limit are considered. The presence of a δ-function singularity, which comes from the Zeeman spin interaction with the magnetic flux tube, is addressed by the self-adjoint extension method. One of the advantages of the present approach is the determination of the self-adjoint extension parameter in terms of physics of the problem. Expressions for the energy bound states, phase-shift and S matrix are determined in terms of the self-adjoint extension parameter, which is explicitly determinedmore » in terms of the parameters of the problem. The relation between the bound state and zero modes and the failure of helicity conservation in the scattering problem and its relation with the gyromagnetic ratio g are discussed. Also, as an application, we consider the spin- 1/2 Aharonov–Bohm problem in conical space plus a two-dimensional isotropic harmonic oscillator. -- Highlights: •Planar dynamics of a spin- 1/2 neutral particle. •Bound state for Aharonov–Bohm systems. •Aharonov–Bohm scattering. •Helicity nonconservation. •Determination of the self-adjoint extension parameter.« less

Topological bound states of a quantum walk with cold atoms

NASA Astrophysics Data System (ADS)

Mugel, Samuel; Celi, Alessio; Massignan, Pietro; Asbóth, János K.; Lewenstein, Maciej; Lobo, Carlos

2016-08-01

We suggest a method for engineering a quantum walk, with cold atoms as walkers, which presents topologically nontrivial properties. We derive the phase diagram, and show that we are able to produce a boundary between topologically distinct phases using the finite beam width of the applied lasers. A topologically protected bound state can then be observed, which is pinned to the interface and is robust to perturbations. We show that it is possible to identify this bound state by averaging over spin sensitive measures of the atom's position, based on the spin distribution that these states display. Interestingly, there exists a parameter regime in which our system maps on to the Creutz ladder.

Nearly Supersymmetric Dark Atoms

DOE PAGES

Behbahani, Siavosh R.; Jankowiak, Martin; Rube, Tomas; ...

2011-01-01

Theories of dark matter that support bound states are an intriguing possibility for the identity of the missing mass of the Universe. This article proposes a class of models of supersymmetric composite dark matter where the interactions with the Standard Model communicate supersymmetry breaking to the dark sector. In these models, supersymmetry breaking can be treated as a perturbation on the spectrum of bound states. Using a general formalism, the spectrum with leading supersymmetry effects is computed without specifying the details of the binding dynamics. The interactions of the composite states with the Standard Model are computed, and several benchmarkmore » models are described. General features of nonrelativistic supersymmetric bound states are emphasized.« less

Calculating Transition Energy Barriers and Characterizing Activation States for Steps of Fusion

PubMed Central

Ryham, Rolf J.; Klotz, Thomas S.; Yao, Lihan; Cohen, Fredric S.

2016-01-01

We use continuum mechanics to calculate an entire least energy pathway of membrane fusion, from stalk formation, to pore creation, and through fusion pore enlargement. The model assumes that each structure in the pathway is axially symmetric. The static continuum stalk structure agrees quantitatively with experimental stalk architecture. Calculations show that in a stalk, the distal monolayer is stretched and the stored stretching energy is significantly less than the tilt energy of an unstretched distal monolayer. The string method is used to determine the energy of the transition barriers that separate intermediate states and the dynamics of two bilayers as they pass through them. Hemifusion requires a small amount of energy independently of lipid composition, while direct transition from a stalk to a fusion pore without a hemifusion intermediate is highly improbable. Hemifusion diaphragm expansion is spontaneous for distal monolayers containing at least two lipid components, given sufficiently negative diaphragm spontaneous curvature. Conversely, diaphragms formed from single-component distal monolayers do not expand without the continual injection of energy. We identify a diaphragm radius, below which central pore expansion is spontaneous. For larger diaphragms, prior studies have shown that pore expansion is not axisymmetric, and here our calculations supply an upper bound for the energy of the barrier against pore formation. The major energy-requiring deformations in the steps of fusion are: widening of a hydrophobic fissure in bilayers for stalk formation, splay within the expanding hemifusion diaphragm, and fissure widening initiating pore formation in a hemifusion diaphragm. PMID:26958888

Bounds on negativity for the success of quantum teleportation of qutrit-qubit system

NASA Astrophysics Data System (ADS)

K G, Paulson; Satyanarayana, S. V. M.

In the original protocol Bennet et.al., used maximally entangled pure states as quantum channel to teleport unknown states between distant observers with maximum fidelity. Noisy quantum channel can be used for imperfect teleportation. Both degree of entanglement and mixedness decide the success of teleportation in the case of mixed entangled quantum channel. . In one of our previous works, we discussed the existence of lower bound below which ,state is useless for quantum teleportation in the measure of entanglement for a fixed value of fidelity, and this lower bound decreases as rank increases for two-qubit system. We use negativity as the measure of entanglement. . In this work, we consider a qutrit-qubit system as quantum channel for teleportation, and study how the negativity and rank affect the teleportation fidelity for a class of states. We construct a new class of mixed entangled qutrit-qubit states as quantum channel, which is a convex sum of orthonormal maximally entangled and separable pure states. The classical limit of fidelity below which state is useless for quantum teleportation is fixed as 2/3. We numerically generate 30000 states and estimate the value of negativity below which each rank mixed state is useless for quantum teleportation. We also construct rank dependant boundary states by choosing appropriate eigen values, which act as upper bound for respective rank states.

Crystallographic studies of the binding of ligands to the dicarboxylate site of Complex II, and the identity of the ligand in the "oxaloacetate-inhibited" state.

PubMed

Huang, Li-Shar; Shen, John T; Wang, Andy C; Berry, Edward A

2006-01-01

Mitochondrial Complex II (succinate:ubiquinone oxidoreductase) is purified in a partially inactivated state, which can be activated by removal of tightly bound oxaloacetate (E.B. Kearney, et al., Biochem. Biophys. Res. Commun. 49 1115-1121). We crystallized Complex II in the presence of oxaloacetate or with the endogenous inhibitor bound. The structure showed a ligand essentially identical to the "malate-like intermediate" found in Shewanella Flavocytochrome c crystallized with fumarate (P. Taylor, et al., Nat. Struct. Biol. 6 1108-1112) Crystallization of Complex II in the presence of excess fumarate also gave the malate-like intermediate or a mixture of that and fumarate at the active site. In order to more conveniently monitor the occupation state of the dicarboxylate site, we are developing a library of UV/Vis spectral effects induced by binding different ligands to the site. Treatment with fumarate results in rapid development of the fumarate difference spectrum and then a very slow conversion into a species spectrally similar to the OAA-liganded complex. Complex II is known to be capable of oxidizing malate to the enol form of oxaloacetate (Y.O. Belikova, et al., Biochim. Biophys. Acta 936 1-9). The observations above suggest it may also be capable of interconverting fumarate and malate. It may be useful for understanding the mechanism and regulation of the enzyme to identify the malate-like intermediate and its pathway of formation from oxaloacetate or fumarate.

Semistable extremal ground states for nonlinear evolution equations in unbounded domains

NASA Astrophysics Data System (ADS)

Rodríguez-Bernal, Aníbal; Vidal-López, Alejandro

2008-02-01

In this paper we show that dissipative reaction-diffusion equations in unbounded domains posses extremal semistable ground states equilibria, which bound asymptotically the global dynamics. Uniqueness of such positive ground state and their approximation by extremal equilibria in bounded domains is also studied. The results are then applied to the important case of logistic equations.

Contemporary continuum QCD approaches to excited hadrons

NASA Astrophysics Data System (ADS)

El-Bennich, Bruno; Rojas, Eduardo

2016-03-01

Amongst the bound states produced by the strong interaction, radially excited meson and nucleon states offer an important phenomenological window into the long-range behavior of the coupling constant in Quantum Chromodynamics. We here report on some technical details related to the computation of the bound state's eigenvalue spectrum in the framework of Bethe-Salpeter and Faddeev equations.

Fibrinogen Induces Biofilm Formation by Streptococcus suis and Enhances Its Antibiotic Resistance▿

PubMed Central

Bonifait, Laetitia; Grignon, Louis; Grenier, Daniel

2008-01-01

In this study, we showed that supplementing the culture medium with fibrinogen induced biofilm formation by Streptococcus suis in a dose-dependent manner. Biofilm-grown S. suis cells were much more resistant to penicillin G than planktonic cells. S. suis bound fibrinogen to its surface, a property that likely contributes to biofilm formation. PMID:18539785

Fibrinogen induces biofilm formation by Streptococcus suis and enhances its antibiotic resistance.

PubMed

Bonifait, Laetitia; Grignon, Louis; Grenier, Daniel

2008-08-01

In this study, we showed that supplementing the culture medium with fibrinogen induced biofilm formation by Streptococcus suis in a dose-dependent manner. Biofilm-grown S. suis cells were much more resistant to penicillin G than planktonic cells. S. suis bound fibrinogen to its surface, a property that likely contributes to biofilm formation.

Obtaining a W state from a Greenberger-Horne-Zeilinger state via stochastic local operations and classical communication with a rate approaching unity.

PubMed

Yu, Nengkun; Guo, Cheng; Duan, Runyao

2014-04-25

We introduce a notion of the entanglement transformation rate to characterize the asymptotic comparability of two multipartite pure entangled states under stochastic local operations and classical communication (SLOCC). For two well known SLOCC inequivalent three-qubit states |GHZ⟩=(1/2)(|000⟩+|111⟩) and |W⟩=(1/3)(|100⟩+|010⟩+|001⟩), we show that the entanglement transformation rate from |GHZ⟩ to |W⟩ is exactly 1. That means that we can obtain one copy of the W state from one copy of the Greenberg-Horne-Zeilinger (GHZ) state by SLOCC, asymptotically. We then apply similar techniques to obtain a lower bound on the entanglement transformation rates from an N-partite GHZ state to a class of Dicke states, and prove the tightness of this bound for some special cases which naturally generalize the |W⟩ state. A new lower bound on the tensor rank of the matrix permanent is also obtained by evaluating the tensor rank of Dicke states.

CO Binding and Ligand Discrimination in Human Myeloperoxidase†

PubMed Central

Murphy, Emma J.; Maréchal, Amandine; Segal, Anthony W.; Rich, Peter R.

2015-01-01

Despite the fact that ferrous myeloperoxidase (MPO) can bind both O2 and NO, its ability to bind CO has been questioned. UV/visible spectroscopy was used to confirm that CO induces small spectral shifts in ferrous MPO, and Fourier transform infrared difference spectroscopy showed definitively that these arose from formation of a heme ferrous–CO compound. Recombination rates after CO photolysis were monitored at 618 and 645 nm as a function of CO concentration and pH. At pH 6.3, kon and koff were 0.14 mM−1·s−1 and 0.23 s−1, respectively, yielding an unusually high KD of 1.6 mM. This affinity of MPO for CO is 10 times weaker than its affinity for O2. The observed rate constant for CO binding increased with increasing pH and was governed by a single protonatable group with a pKa of 7.8. Fourier transform infrared spectroscopy revealed two different conformations of bound CO with frequencies at 1927 and 1942 cm−1. Their recombination rate constants were identical, indicative of two forms of bound CO that are in rapid thermal equilibrium rather than two distinct protein populations with different binding sites. The ratio of bound states was pH-dependent (pKa ≈ 7.4) with the 1927 cm−1 form favored at high pH. Structural factors that account for the ligand-binding properties of MPO are identified by comparisons with published data on a range of other ligand-binding heme proteins, and support is given to the recent suggestion that the proximal His336 in MPO is in a true imidazolate state. PMID:20146436

Symmetry breaking and spectral considerations of the surprisingly floppy c-C3H radical and the related dipole-bound excited state of c-C3H-

NASA Astrophysics Data System (ADS)

Bassett, Matthew K.; Fortenberry, Ryan C.

2017-06-01

The C3H radical is believed to be prevalent throughout the interstellar medium and may be involved in the formation of polycyclic aromatic hydrocarbons. C3H exists as both a linear and a cyclic isomer. The C2 v cyclopropenylidenyl radical isomer was detected in the dark molecular cloud TMC-1, and the linear propenylidenyl radical isomer has been observed in various dark molecular clouds. Even though the c-C3H radical has been classified rotationally, the vibrational frequencies of this seemingly important interstellar molecule have never been directly observed. Established, highly accurate quartic force field methodologies are employed here to compute useful geometrical data, spectroscopic constants, and vibrational frequencies. The computed rotational constants are consistent with the experimental results. Consequently, the three a1 (ν1, ν2, and ν3) and one b1 (ν6) anharmonic vibrational frequencies at 3117.7 cm-1, 1564.3 cm-1, 1198.5 cm-1, and 826.7 cm-1, respectively, are reliable predictions for these, as of yet unseen, observables. Unfortunately, the two b2 fundamentals (ν4 and ν5) cannot be treated adequately in the current approach due to a flat and possible double-well potential described in detail herein. The dipole-bound excited state of the anion suffers from the same issues and may not even be bound. However, the trusted fundamental vibrational frequencies described for the neutral radical should not be affected by this deformity and are the first robustly produced for c-C3H. The insights gained here will also be applicable to other structures containing three-membered bare and exposed carbon rings that are surprisingly floppy in nature.

Helium cluster isolation spectroscopy

NASA Astrophysics Data System (ADS)

Higgins, John Paul

Clusters of helium, each containing ~103- 104 atoms, are produced in a molecular beam and are doped with alkali metal atoms (Li, Na, and K) and large organic molecules. Electronic spectroscopy in the visible and UV regions of the spectrum is carried out on the dopant species. Since large helium clusters are liquid and attain an equilibrium internal temperature of 0.4 K, they interact weakly with atoms or molecules absorbed on their surface or resident inside the cluster. The spectra that are obtained are characterized by small frequency shifts from the positions of the gas phase transitions, narrow lines, and cold vibrational temperatures. Alkali atoms aggregate on the helium cluster surface to form dimers and trimers. The spectra of singlet alkali dimers exhibit the presence of elementary excitations in the superfluid helium cluster matrix. It is found that preparation of the alkali molecules on the surface of helium clusters leads to the preferential formation of high-spin, van der Waals bound, triplet dimers and quartet trimers. Four bound-bound and two bound-free transitions are observed in the triplet manifold of the alkali dimers. The quartet trimers serve as an ideal system for the study of a simple unimolecular reaction in the cold helium cluster environment. Analysis of the lowest quartet state provides valuable insight into three-body forces in a van der Waals trimer. The wide range of atomic and molecular systems studied in this thesis constitutes a preliminary step in the development of helium cluster isolation spectroscopy, a hybrid technique combining the advantages of high resolution spectroscopy with the synthetic, low temperature environment of matrices.

Theoretical derivation of laser-dressed atomic states by using a fractal space

NASA Astrophysics Data System (ADS)

Duchateau, Guillaume

2018-05-01

The derivation of approximate wave functions for an electron submitted to both a Coulomb and a time-dependent laser electric fields, the so-called Coulomb-Volkov (CV) state, is addressed. Despite its derivation for continuum states does not exhibit any particular problem within the framework of the standard theory of quantum mechanics (QM), difficulties arise when considering an initially bound atomic state. Indeed the natural way of translating the unperturbed momentum by the laser vector potential is no longer possible since a bound state does not exhibit a plane wave form explicitly including a momentum. The use of a fractal space permits to naturally define a momentum for a bound wave function. Within this framework, it is shown how the derivation of laser-dressed bound states can be performed. Based on a generalized eikonal approach, a new expression for the laser-dressed states is also derived, fully symmetric relative to the continuum or bound nature of the initial unperturbed wave function. It includes an additional crossed term in the Volkov phase which was not obtained within the standard theory of quantum mechanics. The derivations within this fractal framework have highlighted other possible ways to derive approximate laser-dressed states in QM. After comparing the various obtained wave functions, an application to the prediction of the ionization probability of hydrogen targets by attosecond XUV pulses within the sudden approximation is provided. This approach allows to make predictions in various regimes depending on the laser intensity, going from the non-resonant multiphoton absorption to tunneling and barrier-suppression ionization.

Self-assembly of the yeast actomyosin contractile ring as an aggregation process: kinetics of formation and instability regimes

NASA Astrophysics Data System (ADS)

Ojkic, Nikola; Vavylonis, Dimitrios

2009-03-01

Fission yeast cells assemble an equatorial contractile ring for cytokinesis, the last step of mitosis. The ring assembles from ˜ 65 membrane-bound ``nodes''' containing myosin motors and other proteins. Actin filaments that grow out from the nodes establish transient connections among the nodes and aid in pulling them together in a process that appears as pair-wise attraction (Vavylonis et al. Science 97:319, 2008). We used scaling arguments, coarse grained stability analysis of homogeneous states, and Monte Carlo simulations of simple models, to explore the conditions that yield fast and efficient ring formation, as opposed to formation of isolated clumps. We described our results as a function of: number of nodes, rate of establishing connections, range of node interaction, distance traveled per node interaction and broad band width, w. Uniform cortical 2d distributions of nodes are stable over short times due to randomness of connections among nodes, but become unstable over long times due to fluctuations in the initial node distribution. Successful condensation of nodes into a ring requires sufficiently small w such that lateral contraction occurs faster then clump formation.

The Kinesin-5 Chemomechanical Cycle Is Dominated by a Two-heads-bound State*♦

PubMed Central

Mickolajczyk, Keith J.

2016-01-01

Single-molecule microscopy and stopped-flow kinetics assays were carried out to understand the microtubule polymerase activity of kinesin-5 (Eg5). Four lines of evidence argue that the motor primarily resides in a two-heads-bound (2HB) state. First, upon microtubule binding, dimeric Eg5 releases both bound ADPs. Second, microtubule dissociation in saturating ADP is 20-fold slower for the dimer than for the monomer. Third, ATP-triggered mant-ADP release is 5-fold faster than the stepping rate. Fourth, ATP binding is relatively fast when the motor is locked in a 2HB state. Shortening the neck-linker does not facilitate rear-head detachment, suggesting a minimal role for rear-head-gating. This 2HB state may enable Eg5 to stabilize incoming tubulin at the growing microtubule plus-end. The finding that slowly hydrolyzable ATP analogs trigger slower nucleotide release than ATP suggests that ATP hydrolysis in the bound head precedes stepping by the tethered head, leading to a mechanochemical cycle in which processivity is determined by the race between unbinding of the bound head and attachment of the tethered head. PMID:27402829

Volume dependence of N-body bound states

NASA Astrophysics Data System (ADS)

König, Sebastian; Lee, Dean

2018-04-01

We derive the finite-volume correction to the binding energy of an N-particle quantum bound state in a cubic periodic volume. Our results are applicable to bound states with arbitrary composition and total angular momentum, and in any number of spatial dimensions. The only assumptions are that the interactions have finite range. The finite-volume correction is a sum of contributions from all possible breakup channels. In the case where the separation is into two bound clusters, our result gives the leading volume dependence up to exponentially small corrections. If the separation is into three or more clusters, there is a power-law factor that is beyond the scope of this work, however our result again determines the leading exponential dependence. We also present two independent methods that use finite-volume data to determine asymptotic normalization coefficients. The coefficients are useful to determine low-energy capture reactions into weakly bound states relevant for nuclear astrophysics. Using the techniques introduced here, one can even extract the infinite-volume energy limit using data from a single-volume calculation. The derived relations are tested using several exactly solvable systems and numerical examples. We anticipate immediate applications to lattice calculations of hadronic, nuclear, and cold atomic systems.

Lower bounds on the violation of the monogamy inequality for quantum correlation measures

NASA Astrophysics Data System (ADS)

Kumar, Asutosh; Dhar, Himadri Shekhar

2016-06-01

In multiparty quantum systems, the monogamy inequality proposes an upper bound on the distribution of bipartite quantum correlation between a single party and each of the remaining parties in the system, in terms of the amount of quantum correlation shared by that party with the rest of the system taken as a whole. However, it is well known that not all quantum correlation measures universally satisfy the monogamy inequality. In this work, we aim at determining the nontrivial value by which the monogamy inequality can be violated by a quantum correlation measure. Using an information-theoretic complementarity relation between the normalized purity and quantum correlation in any given multiparty state, we obtain a nontrivial lower bound on the negative monogamy score for the quantum correlation measure. In particular, for the three-qubit states the lower bound is equal to the negative von Neumann entropy of the single qubit reduced density matrix. We analytically examine the tightness of the derived lower bound for certain n -qubit quantum states. Further, we report numerical results of the same for monogamy violating correlation measures using Haar uniformly generated three-qubit states.

Cost analysis of measles in refugees arriving at Los Angeles International Airport from Malaysia

PubMed Central

Coleman, Margaret S.; Burke, Heather M.; Welstead, Bethany L.; Mitchell, Tarissa; Taylor, Eboni M.; Shapovalov, Dmitry; Maskery, Brian A.; Joo, Heesoo; Weinberg, Michelle

2017-01-01

ABSTRACT Background On August 24, 2011, 31 US-bound refugees from Kuala Lumpur, Malaysia (KL) arrived in Los Angeles. One of them was diagnosed with measles post-arrival. He exposed others during a flight, and persons in the community while disembarking and seeking medical care. As a result, 9 cases of measles were identified. Methods We estimated costs of response to this outbreak and conducted a comparative cost analysis examining what might have happened had all US-bound refugees been vaccinated before leaving Malaysia. Results State-by-state costs differed and variously included vaccination, hospitalization, medical visits, and contact tracing with costs ranging from $621 to $35,115. The total of domestic and IOM Malaysia reported costs for US-bound refugees were $137,505 [range: $134,531 - $142,777 from a sensitivity analysis]. Had all US-bound refugees been vaccinated while in Malaysia, it would have cost approximately $19,646 and could have prevented 8 measles cases. Conclusion A vaccination program for US-bound refugees, supporting a complete vaccination for US-bound refugees, could improve refugees' health, reduce importations of vaccine-preventable diseases in the United States, and avert measles response activities and costs. PMID:28068211

Cost analysis of measles in refugees arriving at Los Angeles International Airport from Malaysia.

PubMed

Coleman, Margaret S; Burke, Heather M; Welstead, Bethany L; Mitchell, Tarissa; Taylor, Eboni M; Shapovalov, Dmitry; Maskery, Brian A; Joo, Heesoo; Weinberg, Michelle

2017-05-04

Background On August 24, 2011, 31 US-bound refugees from Kuala Lumpur, Malaysia (KL) arrived in Los Angeles. One of them was diagnosed with measles post-arrival. He exposed others during a flight, and persons in the community while disembarking and seeking medical care. As a result, 9 cases of measles were identified. Methods We estimated costs of response to this outbreak and conducted a comparative cost analysis examining what might have happened had all US-bound refugees been vaccinated before leaving Malaysia. Results State-by-state costs differed and variously included vaccination, hospitalization, medical visits, and contact tracing with costs ranging from $621 to $35,115. The total of domestic and IOM Malaysia reported costs for US-bound refugees were $137,505 [range: $134,531 - $142,777 from a sensitivity analysis]. Had all US-bound refugees been vaccinated while in Malaysia, it would have cost approximately $19,646 and could have prevented 8 measles cases. Conclusion A vaccination program for US-bound refugees, supporting a complete vaccination for US-bound refugees, could improve refugees' health, reduce importations of vaccine-preventable diseases in the United States, and avert measles response activities and costs.

Computation of pH-Dependent Binding Free Energies

PubMed Central

Kim, M. Olivia; McCammon, J. Andrew

2015-01-01

Protein-ligand binding accompanies changes in the surrounding electrostatic environments of the two binding partners and may lead to changes in protonation upon binding. In cases where the complex formation results in a net transfer of protons, the binding process is pH-dependent. However, conventional free energy computations or molecular docking protocols typically employ fixed protonation states for the titratable groups in both binding partners set a priori, which are identical for the free and bound states. In this review, we draw attention to these important yet largely ignored binding-induced protonation changes in protein-ligand association by outlining physical origins and prevalence of the protonation changes upon binding. Following a summary of various theoretical methods for pKa prediction, we discuss the theoretical framework to examine the pH dependence of protein-ligand binding processes. PMID:26202905

Unfolding the band structure of disordered solids: From bound states to high-mobility Kane fermions

NASA Astrophysics Data System (ADS)

Rubel, O.; Bokhanchuk, A.; Ahmed, S. J.; Assmann, E.

2014-09-01

Supercells are often used in ab initio calculations to model compound alloys, surfaces, and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates perturbed by disorder. Here we apply the spectral weight approach to unfolding the electronic structure of group III-V and II-VI semiconductor solid solutions. The illustrative examples include formation of donorlike states in dilute Ga(PN) and associated enhancement of its optical activity, direct observation of the valence band anticrossing in dilute GaAs:Bi, and a topological band crossover in ternary (HgCd)Te alloy accompanied by emergence of high-mobility Kane fermions. The analysis facilitates interpretation of optical and transport characteristics of alloys that are otherwise ambiguous in traditional first-principles supercell calculations.

Stratification, segregation, and mixing of granular materials in quasi-two-dimensional bounded heaps.

PubMed

Fan, Yi; Boukerkour, Youcef; Blanc, Thibault; Umbanhowar, Paul B; Ottino, Julio M; Lueptow, Richard M

2012-11-01

Segregation and mixing of granular mixtures during heap formation has important consequences in industry and agriculture. This research investigates three different final particle configurations of bidisperse granular mixtures--stratified, segregated and mixed--during filling of quasi-two-dimensional silos. We consider a large number and wide range of control parameters, including particle size ratio, flow rate, system size, and heap rise velocity. The boundary between stratified and unstratified states is primarily controlled by the two-dimensional flow rate, with the critical flow rate for the transition depending weakly on particle size ratio and flowing layer length. In contrast, the transition from segregated to mixed states is controlled by the rise velocity of the heap, a control parameter not previously considered. The critical rise velocity for the transition depends strongly on the particle size ratio.

Nucleotide Dependent Switching in Rho GTPase: Conformational Heterogeneity and Competing Molecular Interactions

PubMed Central

Kumawat, Amit; Chakrabarty, Suman; Kulkarni, Kiran

2017-01-01

Ras superfamily of GTPases regulate myriad cellular processes through a conserved nucleotide (GTP/GDP) dependent switching mechanism. Unlike Ras family of GTPases, for the Rho GTPases, there is no clear evidence for the existence of “sub-states” such as state 1 & state 2 in the GTP bound form. To explore the nucleotide dependent conformational space of the Switch I loop and also to look for existence of state 1 like conformations in Rho GTPases, atomistic molecular dynamics and metadynamics simulations on RhoA were performed. These studies demonstrate that both the nucleotide-free state and the GDP bound “OFF” state have very similar conformations, whereas the GTP bound “ON” state has unique conformations with signatures of two intermediate states. The conformational free energy landscape for these systems suggests the presence of multiple intermediate states. Interestingly, the energetic penalty of exposing the non-polar residues in the GTP bound form is counter balanced by the favourable hydrogen bonded interactions between the γ-phosphate group of GTP with the highly conserved Tyr34 and Thr37 residues. These competing molecular interactions lead to a tuneable energy landscape of the Switch I conformation, which can undergo significant changes based on the local environment including changes upon binding to effectors. PMID:28374773

Nucleotide Dependent Switching in Rho GTPase: Conformational Heterogeneity and Competing Molecular Interactions

NASA Astrophysics Data System (ADS)

Kumawat, Amit; Chakrabarty, Suman; Kulkarni, Kiran

2017-04-01

Ras superfamily of GTPases regulate myriad cellular processes through a conserved nucleotide (GTP/GDP) dependent switching mechanism. Unlike Ras family of GTPases, for the Rho GTPases, there is no clear evidence for the existence of “sub-states” such as state 1 & state 2 in the GTP bound form. To explore the nucleotide dependent conformational space of the Switch I loop and also to look for existence of state 1 like conformations in Rho GTPases, atomistic molecular dynamics and metadynamics simulations on RhoA were performed. These studies demonstrate that both the nucleotide-free state and the GDP bound “OFF” state have very similar conformations, whereas the GTP bound “ON” state has unique conformations with signatures of two intermediate states. The conformational free energy landscape for these systems suggests the presence of multiple intermediate states. Interestingly, the energetic penalty of exposing the non-polar residues in the GTP bound form is counter balanced by the favourable hydrogen bonded interactions between the γ-phosphate group of GTP with the highly conserved Tyr34 and Thr37 residues. These competing molecular interactions lead to a tuneable energy landscape of the Switch I conformation, which can undergo significant changes based on the local environment including changes upon binding to effectors.

Universal bounds on the time evolution of entanglement entropy.

PubMed

Avery, Steven G; Paulos, Miguel F

2014-12-05

Using relative entropy, we derive bounds on the time rate of change of geometric entanglement entropy for any relativistic quantum field theory in any dimension. The bounds apply to both mixed and pure states, and may be extended to curved space. We illustrate the bounds in a few examples and comment on potential applications and future extensions.

Endo-Fullerene and Doped Diamond Nanocrystallite Based Models of Qubits for Solid-State Quantum Computers

NASA Technical Reports Server (NTRS)

Park, Seongjun; Srivastava, Deepak; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2001-01-01

Models of encapsulated 1/2 nuclear spin H-1 and P-31 atoms in fullerene and diamond nanocrystallite, respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in solid-state quantum computers. A H-1 atom encapsulated in a fully deuterated fullerene, C(sub 20)D(sub 20), forms the first model system and ab-initio calculation shows that H-1 atom is stable in atomic state at the center of the fullerene with a barrier of about 1 eV to escape. A P-31 atom positioned at the center of a diamond nanocrystallite is the second model system, and 3 1P atom is found to be stable at the substitutional site relative to interstitial sites by 15 eV, Vacancy formation energy is 6 eV in diamond so that substitutional P-31 atom will be stable against diffusion during the formation mechanisms within the nanocrystallite. The coupling between the nuclear spin and weakly bound (valance) donor electron coupling in both systems is found to be suitable for single qubit applications, where as the spatial distributions of (valance) donor electron wave functions are found to be preferentially spread along certain lattice directions facilitating two or more qubit applications. The feasibility of the fabrication pathways for both model solid-state qubit systems within practical quantum computers is discussed with in the context of our proposed solid-state qubits.

Channel branching ratios in CH2CN- photodetachment: Rotational structure and vibrational energy redistribution in autodetachment

NASA Astrophysics Data System (ADS)

Lyle, Justin; Wedig, Olivia; Gulania, Sahil; Krylov, Anna I.; Mabbs, Richard

2017-12-01

We report photoelectron spectra of CH2CN-, recorded at photon energies between 13 460 and 15 384 cm-1, which show rapid intensity variations in particular detachment channels. The branching ratios for various spectral features reveal rotational structure associated with autodetachment from an intermediate anion state. Calculations using equation-of-motion coupled-cluster method with single and double excitations reveal the presence of two dipole-bound excited anion states (a singlet and a triplet). The computed oscillator strength for the transition to the singlet dipole-bound state provides an estimate of the autodetachment channel contribution to the total photoelectron yield. Analysis of the different spectral features allows identification of the dipole-bound and neutral vibrational levels involved in the autodetachment processes. For the most part, the autodetachment channels are consistent with the vibrational propensity rule and normal mode expectation. However, examination of the rotational structure shows that autodetachment from the ν3 (v = 1 and v = 2) levels of the dipole-bound state displays behavior counter to the normal mode expectation with the final state vibrational level belonging to a different mode.

Scrolling toward Enrollment: Web Site Content and the E-Expectations of College-Bound Seniors. E-Expectations

ERIC Educational Resources Information Center

Noel-Levitz, Inc, 2009

2009-01-01

Communicating with prospective students has undergone a profound transformation in the past ten years. Campus marketing--like marketing for any organization--had to adapt first to the Internet and e-mail and now to new social media formats like social networking and blogging. A recent survey of 1,000 college-bound seniors, however, shows that…

Large enhancement of second harmonic generation from transition-metal dichalcogenide monolayer on grating near bound states in the continuum.

PubMed

Wang, Tiecheng; Zhang, Shihao

2018-01-08

Second harmonic generation from the two-layer structure where a transition-metal dichalcogenide monolayer is put on a one-dimensional grating has been studied. This grating supports bound states in the continuum which have no leakage lying within the continuum of radiation modes, we can enhance the second harmonic generation from the transition-metal dichalcogenide monolayer by more than four orders of magnitude based on the critical field enhancement near the bound states in the continuum. In order to complete this calculation, the scattering matrix theory has been extended to include the nonlinear effect and the scattering matrix of a two-dimensional material including nonlinear terms; furthermore, two methods to observe the bound states in the continuum are considered, where one is tuning the thickness of the grating and the other is changing the incident angle of the electromagnetic wave. We have also discussed various modulation of the second harmonic generation enhancement by adjusting the azimuthal angle of the transition-metal dichalcogenide monolayer.

Valence tautomerism in synthetic models of cytochrome P450

PubMed Central

Das, Pradip Kumar; Samanta, Subhra; McQuarters, Ashley B.; Lehnert, Nicolai

2016-01-01

CytP450s have a cysteine-bound heme cofactor that, in its as-isolated resting (oxidized) form, can be conclusively described as a ferric thiolate species. Unlike the native enzyme, most synthetic thiolate-bound ferric porphyrins are unstable in air unless the axial thiolate ligand is sterically protected. Spectroscopic investigations on a series of synthetic mimics of cytP450 indicate that a thiolate-bound ferric porphyrin coexists in organic solutions at room temperature (RT) with a thiyl-radical bound ferrous porphyrin, i.e., its valence tautomer. The ferric thiolate state is favored by greater enthalpy and is air stable. The ferrous thiyl state is favored by entropy, populates at RT, and degrades in air. These ground states can be reversibly interchanged at RT by the addition or removal of water to the apolar medium. It is concluded that hydrogen bonding and local electrostatics protect the resting oxidized cytP450 active site from degradation in air by stabilizing the ferric thiolate ground state in contrast to its synthetic analogs. PMID:27302948

Edge states at phase boundaries and their stability

NASA Astrophysics Data System (ADS)

Asorey, M.; Balachandran, A. P.; Pérez-Pardo, J. M.

2016-10-01

We analyze the effects of Robin-like boundary conditions on different quantum field theories of spin 0, 1/2 and 1 on manifolds with boundaries. In particular, we show that these conditions often lead to the appearance of edge states. These states play a significant role in physical phenomena like quantum Hall effect and topological insulators. We prove in a rigorous way the existence of spectral lower bounds on the kinetic term of different Hamiltonians, even in the case of Abelian gauge fields where it is a non-elliptic differential operator. This guarantees the stability and consistency of massive field theories with masses larger than the lower bound of the kinetic term. Moreover, we find an upper bound for the deepest edge state. In the case of Abelian gauge theories, we analyze a generalization of Robin boundary conditions. For Dirac fermions, we analyze the cases of Atiyah-Patodi-Singer and chiral bag boundary conditions. The explicit dependence of the bounds on the boundary conditions and the size of the system is derived under general assumptions.

Effect of nonmagnetic impurities on s+/- superconductivity in the presence of incipient bands

NASA Astrophysics Data System (ADS)

Chen, Xiao; Mishra, Vivek; Maiti, Saurabh; Hirschfeld, Peter

Several Fe chalcogenide superconductors without hole pockets at the Fermi level display high temperature superconductivity, in apparent contradiction to naive spin fluctuation pairing arguments. Recently, scanning tunneling microscopy measurements have measured the influence of impurities on some of these materials, and claimed that non-magnetic impurities do not create in-gap states, leading to the conclusion that the gap must be s+ +, i.e. conventional s wave with no gap sign change. Here we present various ways sign-changing gaps can be consistent with the absence of such bound states. In particular, we calculate the bound states for an s+/- system with a hole pocket below the Fermi level, and show that the nonmagnetic impurity bound state energy generically tracks the gap edge in the system, thereby rendering it unobservable. A failure to observe a bound state in the case of a nonmagnetic impurity can therefore not be used as an argument to exclude sign-changing pairing states. XC, SM and PJH were supported by NSF-DMR-1407502. VM was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Short Range Photoassociation of Rb2 by a high power fiber laser

NASA Astrophysics Data System (ADS)

Passagem, Henry; Rodriguez, Ricardo; Ventura, Paulo; Bouloufa, Nadia; Dulieu, Olivier; Marcassa, Luis

2016-05-01

Photoassociation has been studied using cold trapped atomic samples for the last 20 years. Due to poor Franck-Condon overlap, a free-to-bound transition followed by spontaneous decay results in a small production of electronic ground state molecules. If the photoassociation is done at short range, deeply bound ground state molecules can be formed. Optical pumping schemes can be used to populate a single state. In our experiment, we have performed trap loss spectroscopy on trapped 85 Rb atoms in a MOT using a high power fiber laser. Our single mode fiber laser (linewidth < 1 MHz) produces about 50 W, which can be tuned in the 1060-1070 nm range. Two vibrational bound states of the 0u+ potential were observed (ν = 137 and 138). The frequency positions as well as the rotational constants of these states are in good agreement with theoretical predictions. We have also measured the lifetime of a crossed optical dipole trap using such fiber laser. The lifetime on resonance is shorter than off resonance as expected. A simple theoretical model indicates that the molecules decay to deeply bound vibrational levels in the ground state. This work was supported by Fapesp and INCT-IQ.

Effects of Visible Irradiation of Protoporphyrin IX on the Self Assembly of Tubulin Heterodimers

PubMed Central

Sagarra, Alicia Vall; McMicken, Brady; Nonell, Santi; Brancaleon, Lorenzo

2016-01-01

The formation and the effects of the laser irradiation of the complex formed by protoporphyrin IX (PPIX) and tubulin was investigated. We have used tubulin as a model protein to investigate whether docked photoactive ligands can affect the structure and function of polypeptides upon exposure to visible light. We observed that laser irradiation in the Soret band prompts bleaching of the PPIX which is accompanied by a sharp decrease in the intensity and average fluorescence lifetime of the protein (dominated by the four tryptophan residues of the tubulin monomer). The kinetics indicate non-trivial effects and suggest that the photosensitization of the PPIX bound to tubulin prompts structural alterations of the protein. These modifications were also observed through changes in the energy transfer between Trp residues and PPIX. The result suggest that laser irradiation produces localized partial unfolding of tubulin and that the changes prompt modification of the formation of microtubules in vitro. Measurements of singlet oxygen formation were inconclusive in determining whether the changes are prompted by reactive oxygen species or other excited state mechanisms. PMID:27490308

Bounds on low scale gravity from RICE data and cosmogenic neutrino flux models

NASA Astrophysics Data System (ADS)

Hussain, Shahid; McKay, Douglas W.

2006-03-01

We explore limits on low scale gravity models set by results from the Radio Ice Cherenkov Experiment's (RICE) ongoing search for cosmic ray neutrinos in the cosmogenic, or GZK, energy range. The bound on M, the fundamental scale of gravity, depends upon cosmogenic flux model, black hole formation and decay treatments, inclusion of graviton mediated elastic neutrino processes, and the number of large extra dimensions, d. Assuming proton-based cosmogenic flux models that cover a broad range of flux possibilities, we find bounds in the interval 0.9 TeV

Andreev bound states in a semiconducting nanowire Josephson junction, Part II: Quantum jumps and Fermion parity switching

NASA Astrophysics Data System (ADS)

Hays, M.; de Lange, G.; Serniak, K.; van Woerkom, D. J.; Väyrynen, J. I.; van Heck, B.; Vool, U.; Krogstrup, P.; Nygård, J.; Frunzio, L.; Geresdi, A.; Glazman, L. I.; Devoret, M. H.

Proximitized semiconducting nanowires subject to magnetic field should display topological superconductivity and support Majorana zero modes which have non-Abelian braiding statistics. The conventional Andreev levels formed in such wires in the absence of field are a precursor to these exotic zero modes. The fermion-parity switching time of Andreev levels sets a lower bound on the bandwidth required for experiments aimed at harnessing non-Abelian braiding statistics. We demonstrate the observation of quantum jumps between even and odd-parity states of an individual Andreev bound state in a non-topological junction, providing a direct measurement of the state populations and the parity lifetime. Work supported by: ARO, ONR, AFOSR, EU Marie Curie and YINQE.

How entangled can a multi-party system possibly be?

NASA Astrophysics Data System (ADS)

Qi, Liqun; Zhang, Guofeng; Ni, Guyan

2018-06-01

The geometric measure of entanglement of a pure quantum state is defined to be its distance to the space of pure product (separable) states. Given an n-partite system composed of subsystems of dimensions d1 , … ,dn, an upper bound for maximally allowable entanglement is derived in terms of geometric measure of entanglement. This upper bound is characterized exclusively by the dimensions d1 , … ,dn of composite subsystems. Numerous examples demonstrate that the upper bound appears to be reasonably tight.

Invariant criteria for bound states, degree of ionization, and plasma phase transition

NASA Technical Reports Server (NTRS)

Girardeau, M. D.

1990-01-01

Basis invariant characterizations of bound states and bound fraction of a partially ionized hydrogen plasma are given in terms of properties of the spectrum of eigenvalues and eigenfunctions of the equilibrium quantum statistical one-proton-one-electron reduced density matrix. It is suggested that these can be used to place theories of a proposed plasma-ionization phase transition on a firm foundation. This general approach may be relevant to cosmological questions such as the quark deconfinement-confinement transition.

New method for taking into account finite nuclear mass in the determination of the absence of bound states: Application to e/sup +/H

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

Armour, E.A.G.

1982-06-07

It has been known since the work of Aronson, Kleinman and Spruch, and Armour that, if the proton is considered to be infinitely massive, no bound state of a system made up of a positron and a hydrogen atom can exist. In this Letter a new method is introduced for taking into account finite nuclear mass. With use of this method it is shown that the inclusion of the finite mass of the proton does not result in the appearance of a bound state. This is the first time that this result has been established.

Metal-dependent function of a mammalian acireductone dioxygenase

PubMed Central

Deshpande, Aditi R.; Wagenpfeil, Karina; Pochapsky, Thomas C.; Petsko, Gregory A.; Ringe, Dagmar

2017-01-01

The two acireductone dioxygenase (ARD) isozymes from the methionine salvage pathway of Klebsiella oxytoca are the only known pair of naturally occurring metalloenzymes with distinct chemical and physical properties determined solely by the identity of the divalent transition metal ion (Fe2+ or Ni2+) in the active site. We now show that this dual chemistry can also occur in mammals. ARD from Mus musculus (MmARD) was studied to relate metal ion identity and three-dimensional structure to enzyme function. The iron-containing isozyme catalyzes the cleavage of 1,2-dihydroxy-3-keto-5-(thiomethyl)pent-1-ene (acireductone) by O2 to formate and the ketoacid precursor of methionine, the penultimate step in methionine salvage. The nickel bound form of ARD catalyzes an off-pathway reaction resulting in formate, carbon monoxide (CO) and 5-(thiomethyl) propionate. Recombinant MmARD was expressed and purified to obtain a homogeneous enzyme with a single transition metal ion bound. The Fe2+ bound protein, which shows about ten-fold higher activity than others, catalyzes on-pathway chemistry, whereas the Ni2+, Co2+ or Mn2+ forms exhibit off-pathway chemistry, as has been seen with ARD from Klebsiella. Thermal stability of the isozymes is strongly affected by metal ion identity, with Ni2+ bound MmARD being the most stable followed by Co2+ and Fe2+, and Mn2+-bound ARD being the least stable. Ni2+ and Co2+ bound MmARD were crystallized and the structures of the two proteins found to be similar. Enzyme-ligand complexes provide insight into substrate binding, metal coordination and catalytic mechanism. PMID:26858196

Dual chemistry catalyzed by human acireductone dioxygenase

PubMed Central

Deshpande, Aditi R.; Pochapsky, Thomas C.; Petsko, Gregory A.

2017-01-01

Abstract Acireductone dioxygenase (ARD) from the methionine salvage pathway of Klebsiella oxytoca is the only known naturally occurring metalloenzyme that catalyzes different reactions in vivo based solely on the identity of the divalent transition metal ion (Fe2+ or Ni2+) bound in the active site. The iron-containing isozyme catalyzes the cleavage of substrate 1,2-dihydroxy-3-keto-5-(thiomethyl)pent-1-ene (acireductone) by O2 to formate and the ketoacid precursor of methionine, whereas the nickel-containing isozyme uses the same substrates to catalyze an off-pathway shunt to form methylthiopropionate, carbon monoxide and formate. This dual chemistry was recently demonstrated in vitro by ARD from Mus musculus (MmARD), providing the first example of a mammalian ARD exhibiting metal-dependent catalysis. We now show that human ARD (HsARD) is also capable of metal-dependent dual chemistry. Recombinant HsARD was expressed and purified to obtain a homogeneous enzyme with a single transition metal ion bound. As with MmARD, the Fe2+-bound HsARD shows the highest activity and catalyzes on-pathway chemistry, whereas Ni2+, Co2+ or Mn2+ forms catalyze off-pathway chemistry. The thermal stability of the HsARD isozymes is a function of the metal ion identity, with Ni2+-bound HsARD being the most stable followed by Co2+ and Fe2+, and Mn2+-bound HsARD being the least stable. As with the bacterial ARD, solution NMR data suggest that HsARD isozymes can have significant structural differences depending upon the metal ion bound. PMID:28062648

SYMBMAT: Symbolic computation of quantum transition matrix elements

NASA Astrophysics Data System (ADS)

Ciappina, M. F.; Kirchner, T.

2012-08-01

We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem: The notebooks generate analytical expressions for quantum transition matrix elements required in diverse atomic processes: ionization by ion, electron, or photon impact and ionization within the framework of strong field physics. In charged-particle collisions approaches based on perturbation theory enjoy widespread utilization. Accordingly, we have chosen the First Born Approximation and Distorted Wave theories as examples. In light-matter interactions, the main ingredient for many types of calculations is the dipole transition matrix in its different formulations, i.e. length, velocity, and acceleration gauges. In all these cases the transitions of interest occur between a bound state and a continuum state which can be described in different ways. With the notebooks developed in the present work it is possible to calculate transition matrix elements analytically for any set of quantum numbers nlm of initial hydrogenic states or Slater-Type Orbitals and for plane waves or Coulomb waves as final continuum states. Solution method: The notebooks employ symbolic computation to generate analytical expressions for transition matrix elements used in both collision and light-matter interaction physics. fba_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the First Born Approximation (FBA). The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a plane wave (PW) or a Coulomb wave (CW). distorted_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in Distorted Wave (DW) theories. The transitions considered are from a (distorted) bound hydrogenic state with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the Strong Field Approximation (SFA)) or a CW (the Coulomb-Volkov Approximation (CVA)). dipoleVelocity_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). For the case of the CVA we only include the transition from the 1s state to a continuum state represented by a CW. fba_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the FBA. The transitions considered are from a Slater-Type Orbital (STO) with arbitrary quantum numbers nlm to a continuum state represented by a PW or a CW. distorted_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in DW theories. The transitions considered are from a (distorted) STO with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleVelocity_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). The symbolic expressions obtained within each notebook can be exported to standard programming languages such as Fortran or C using the Format.m package (see the text and Ref. Sofroniou (1993) [16] for details). Running time: Computational times vary according to the transition matrix selected and quantum numbers nlm of the initial state used. The typical running time is several minutes, but it will take longer for large values of nlm.

Center for Quantum Algorithms and Complexity

DTIC Science & Technology

2014-05-12

precisely, it asserts that for any subset L of particles, the entanglement entropy between L and L̄ is bounded by the surface area of L (the area is...ground states of gapped local Hamiltonians. Roughly, it says that the entanglement in such states is very local, and the entanglement entropy scales...the theorem states that the entanglement entropy is bounded by exp(X), where X = log(d/?). Hastingss result implies that ground states of gapped 1D

Schmidt-number witnesses and bound entanglement

NASA Astrophysics Data System (ADS)

Sanpera, Anna; Bruß, Dagmar; Lewenstein, Maciej

2001-05-01

The Schmidt number of a mixed state characterizes the minimum Schmidt rank of the pure states needed to construct it. We investigate the Schmidt number of an arbitrary mixed state by studying Schmidt-number witnesses that detect it. We present a canonical form of such witnesses and provide constructive methods for their optimization. Finally, we present strong evidence that all bound entangled states with positive partial transpose in C3⊗C3 have Schmidt number 2.

Electrochemical generation of oxygen. 1: The effects of anions and cations on hydrogen chemisorption and anodic oxide film formation on platinum electrode. 2: The effects of anions and cations on oxygen generation on platinum electrode

NASA Technical Reports Server (NTRS)

Huang, C. J.; Yeager, E.; Ogrady, W. E.

1975-01-01

The effects were studied of anions and cations on hydrogen chemisorption and anodic oxide film formation on Pt by linear sweep voltammetry, and on oxygen generation on Pt by potentiostatic overpotential measurement. The hydrogen chemisorption and anodic oxide film formation regions are greatly influenced by anion adsorption. In acids, the strongly bound hydrogen occurs at more cathodic potential when chloride and sulfate are present. Sulfate affects the initial phase of oxide film formation by produced fine structure while chloride retards the oxide-film formation. In alkaline solutions, both strongly and weakly bound hydrogen are influenced by iodide, cyanide, and barium and calcium cations. These ions also influence the oxide film formation. Factors considered to explain these effects are discussed. The Tafel slope for oxygen generation was found to be independent on the oxide thickness and the presence of cations or anions. The catalytic activity indicated by the exchange current density was observed decreasing with increasing oxide layer thickness, only a minor dependence on the addition of certain cations and anions was found.

Wronskian Method for Bound States

ERIC Educational Resources Information Center

Fernandez, Francisco M.

2011-01-01

We propose a simple and straightforward method based on Wronskians for the calculation of bound-state energies and wavefunctions of one-dimensional quantum-mechanical problems. We explicitly discuss the asymptotic behaviour of the wavefunction and show that the allowed energies make the divergent part vanish. As illustrative examples we consider…

Mechanism of the Exchange Reaction in HRAS from Multiscale Modeling

PubMed Central

Kapoor, Abhijeet; Travesset, Alex

2014-01-01

HRAS regulates cell growth promoting signaling processes by cycling between active (GTP-bound) and inactive (GDP-bound) states. Understanding the transition mechanism is central for the design of small molecules to inhibit the formation of RAS-driven tumors. Using a multiscale approach involving coarse-grained (CG) simulations, all-atom classical molecular dynamics (CMD; total of 3.02 µs), and steered molecular dynamics (SMD) in combination with Principal Component Analysis (PCA), we identified the structural features that determine the nucleotide (GDP) exchange reaction. We show that weakening the coupling between the SwitchI (residues 25–40) and SwitchII (residues 59–75) accelerates the opening of SwitchI; however, an open conformation of SwitchI is unstable in the absence of guanine nucleotide exchange factors (GEFs) and rises up towards the bound nucleotide to close the nucleotide pocket. Both I21 and Y32, play a crucial role in SwitchI transition. We show that an open SwitchI conformation is not necessary for GDP destabilization but is required for GDP/Mg escape from the HRAS. Further, we present the first simulation study showing displacement of GDP/Mg away from the nucleotide pocket. Both SwitchI and SwitchII, delays the escape of displaced GDP/Mg in the absence of GEF. Based on these results, a model for the mechanism of GEF in accelerating the exchange process is hypothesized. PMID:25272152

[Development of long-term post-tetanic potentiation and changes in S-100 protein contents in hippocampal slices of rats in different functional states].

PubMed

Baĭdo, A I; Shiriaeva, N V; Khichenko, V I; Liuboslavskaia, P N; Starostina, M V

1992-06-01

Male rats of the strains with low (LE) high excitability (HE) of the nervous system have been used in this study. Half of the animals of each strain were neurotized in accordance with the Hecht's scheme. In the hippocampal slices of the non-neurotized LE rats there was a significant increase of the populational spike amplitude during development of LTP as compared with the opposite group of the animals. The LTP formation in the LE strain of rats caused a decrease in the S-100 protein content in the water-soluble, and an increase in the membrane-bound fraction of the protein. Similar results we have observed with the non-inbred Wistar rats but not with the HE strain of the animals. The levels of the water-soluble S-100 protein fraction were also higher in the hippocampuses and entorenal cortices, but not in the cerebellae of the LE strain, as compared with the HE strain of the rats. No differences have been found in the membrane-bound fraction of S-100 protein.

Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase.

PubMed

Chakraborty, Saumen; Reed, Julian; Ross, Matthew; Nilges, Mark J; Petrik, Igor D; Ghosh, Soumya; Hammes-Schiffer, Sharon; Sage, J Timothy; Zhang, Yong; Schulz, Charles E; Lu, Yi

2014-02-24

A major barrier to understanding the mechanism of nitric oxide reductases (NORs) is the lack of a selective probe of NO binding to the nonheme FeB center. By replacing the heme in a biosynthetic model of NORs, which structurally and functionally mimics NORs, with isostructural ZnPP, the electronic structure and functional properties of the FeB nitrosyl complex was probed. This approach allowed observation of the first S=3/2 nonheme {FeNO}(7) complex in a protein-based model system of NOR. Detailed spectroscopic and computational studies show that the electronic state of the {FeNO}(7) complex is best described as a high spin ferrous iron (S=2) antiferromagnetically coupled to an NO radical (S=1/2) [Fe(2+)-NO(.)]. The radical nature of the FeB -bound NO would facilitate N-N bond formation by radical coupling with the heme-bound NO. This finding, therefore, supports the proposed trans mechanism of NO reduction by NORs. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Exciton Rydberg series in mono- and few-layer WS2

NASA Astrophysics Data System (ADS)

Chernikov, Alexey; Berkelbach, Timothy C.; Hill, Heather M.; Rigosi, Albert; Li, Yilei; Aslan, Özgur B.; Hybertsen, Mark S.; Reichman, David R.; Heinz, Tony F.

2014-03-01

Considered a long-awaited semiconducting analogue to graphene, the family of atomically thin transition metal dichalcogenides (TMDs) attracted intense interest in the scientific community due to their remarkable physical properties resulting from the reduced dimensionality. A fundamental manifestation of the two-dimensional nature is a strong increase in the Coulomb interaction. The resulting formation of tightly bound excitons plays a crucial role for a majority of optical and transport phenomena. In our work, we investigate the excitons in atomically thin TMDs by optical micro-spectroscopy and apply a microscopic, ab-initio theoretical approach. We observe a full sequence of excited exciton states, i.e., the Rydberg series, in the monolayer WS2, identifying tightly bound excitons with energies exceeding 0.3 eV - almost an order of magnitude higher than in the corresponding, three-dimensional crystal. We also find significant deviations of the excitonic properties from the conventional hydrogenic physics - a direct evidence of a non-uniform dielectric environment. Finally, an excellent quantitative agreement is obtained between the experimental findings and the developed theoretical approach.

Acyldepsipeptide Antibiotics Induce the Formation of a Structured Axial Channel in ClpP: A Model for the ClpX/ClpA-Bound State of ClpP

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

Li, D.; Chung, Y; Gloyd, M

2010-01-01

In ClpXP and ClpAP complexes, ClpA and ClpX use the energy of ATP hydrolysis to unfold proteins and translocate them into the self-compartmentalized ClpP protease. ClpP requires the ATPases to degrade folded or unfolded substrates, but binding of acyldepsipeptide antibiotics (ADEPs) to ClpP bypasses this requirement with unfolded proteins. We present the crystal structure of Escherichia coli ClpP bound to ADEP1 and report the structural changes underlying ClpP activation. ADEP1 binds in the hydrophobic groove that serves as the primary docking site for ClpP ATPases. Binding of ADEP1 locks the N-terminal loops of ClpP in a {beta}-hairpin conformation, generating amore » stable pore through which extended polypeptides can be threaded. This structure serves as a model for ClpP in the holoenzyme ClpAP and ClpXP complexes and provides critical information to further develop this class of antibiotics.« less

Dynamics at Lys-553 of the acto-myosin interface in the weakly and strongly bound states.

PubMed Central

MacLean, J J; Chrin, L R; Berger, C L

2000-01-01

Lys-553 of skeletal muscle myosin subfragment 1 (S1) was specifically labeled with the fluorescent probe FHS (6-[fluorescein-5(and 6)-carboxamido]hexanoic acid succinimidyl ester) and fluorescence quenching experiments were carried out to determine the accessibility of this probe at Lys-553 in both the strongly and weakly actin-bound states of the MgATPase cycle. Solvent quenchers of varying charge [nitromethane, (2,2,6, 6-tetramethyl-1-piperinyloxy) (TEMPO), iodide (I(-)), and thallium (Tl(+))] were used to assess both the steric and electrostatic accessibilities of the FHS probe at Lys-553. In the strongly bound rigor (nucleotide-free) and MgADP states, actin offered no protection from solvent quenching of FHS by nitromethane, TEMPO, or thallium, but did decrease the Stern-Volmer constant by almost a factor of two when iodide was used as the quencher. The protection from iodide quenching was almost fully reversed with the addition of 150 mM KCl, suggesting this effect is ionic in nature rather than steric. Conversely, actin offered no protection from iodide quenching at low ionic strength during steady-state ATP hydrolysis, even with a significant fraction of the myosin heads bound to actin. Thus, the lower 50 kD subdomain of myosin containing Lys-553 appears to interact differently with actin in the weakly and strongly bound states. PMID:10692329

Optical Feshbach resonances and ground-state-molecule production in the RbHg system

NASA Astrophysics Data System (ADS)

Borkowski, Mateusz; Muñoz Rodriguez, Rodolfo; Kosicki, Maciej B.; Ciuryło, Roman; Żuchowski, Piotr S.

2017-12-01

We present the prospects for photoassociation, optical control of interspecies scattering lengths, and, finally, the production of ultracold absolute ground-state molecules in the Rb+Hg system. We use the state-of-the-art ab initio methods for the calculations of ground- [CCSD(T)] and excited-state (EOM-CCSD) potential curves. The RbHg system, thanks to the wide range of stable Hg bosonic isotopes, offers possibilities for mass tuning of ground-state interactions. The optical lengths describing the strengths of optical Feshbach resonances near the Rb transitions are favorable even at large laser detunings. Ground-state RbHg molecules can be produced with efficiencies ranging from about 20% for deeply bound to at least 50% for weakly bound states close to the dissociation limit. Finally, electronic transitions with favorable Franck-Condon factors can be found for the purposes of a STIRAP transfer of the weakly bound RbHg molecules to the absolute ground state using commercially available lasers.

Positronium formation at Si surfaces

NASA Astrophysics Data System (ADS)

Kawasuso, A.; Maekawa, M.; Miyashita, A.; Wada, K.; Kaiwa, T.; Nagashima, Y.

2018-06-01

Positronium formation at Si(111) and Si(001) surfaces has been investigated by changing the doping level systematically over the range 300-1000 K. The temperature dependence of the positronium fraction varied with the doping condition, and there were practically no differences between the two surface orientations. In heavily doped n -type Si (n ≳1018cm-3) , the positronium fraction (IPs) increased above 700 K and reached more than 95% at 1000 K. In undoped and lightly doped Si (n , p ≲1015cm-3 ), IPs decreased from 300 to 500 K and increased above 700 K. In heavily doped p -type Si (p ≳1018cm-3 ), IPs increased in two steps: one at 500-600 K and one above 700 K. Overall, the positronium fraction increased with the amount of n -type doping. These phenomena were found to be dominated by two kinds of positronium with energies of 0.6-1.5 eV and 0.1-0.2 eV, which were attributed to the work-function mechanism and the surface-positron-mediated process, respectively, with contributions from conduction electrons. The positron work function was estimated to be positive. This agrees with first-principles calculation. The positive positron work function implies that the formation of excitonic electron-positron bound states begins in the bulk subsurface region and transits to the final positronium state in the vacuum.

Emergent low-energy bound states in the two-orbital Hubbard model

DOE PAGES

Nunez-Fernandez, Y.; Kotliar, G.; Hallberg, K.

2018-03-30

A repulsive Coulomb interaction between electrons in different orbitals in correlated materials can give rise to bound quasiparticle states. We study the nonhybridized two-orbital Hubbard model with intra- (inter)orbital interaction U (U 12) and different bandwidths using an improved dynamical mean-field theory numerical technique which leads to reliable spectra on the real energy axis directly at zero temperature. We find that a finite density of states at the Fermi energy in one band is correlated with the emergence of well-defined quasiparticle states at excited energies Δ = U - U 12 in the other band. These excitations are interband holon-doublonmore » bound states. At the symmetric point U = U 12, the quasiparticle peaks are located at the Fermi energy, leading to a simultaneous and continuous Mott transition settling a long-standing controversy.« less

Temporal analysis of nonresonant two-photon coherent control involving bound and dissociative molecular states

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

Su Jing; Chen Shaohao; Jaron-Becker, Agnieszka

We theoretically study the control of two-photon excitation to bound and dissociative states in a molecule induced by trains of laser pulses, which are equivalent to certain sets of spectral phase modulated pulses. To this end, we solve the time-dependent Schroedinger equation for the interaction of molecular model systems with an external intense laser field. Our numerical results for the temporal evolution of the population in the excited states show that, in the case of an excited dissociative state, control schemes, previously validated for the atomic case, fail due to the coupling of electronic and nuclear motion. In contrast, formore » excitation to bound states the two-photon excitation probability is controlled via the time delay and the carrier-envelope phase difference between two consecutive pulses in the train.« less

Tight upper bound for the maximal quantum value of the Svetlichny operators

NASA Astrophysics Data System (ADS)

Li, Ming; Shen, Shuqian; Jing, Naihuan; Fei, Shao-Ming; Li-Jost, Xianqing

2017-10-01

It is a challenging task to detect genuine multipartite nonlocality (GMNL). In this paper, the problem is considered via computing the maximal quantum value of Svetlichny operators for three-qubit systems and a tight upper bound is obtained. The constraints on the quantum states for the tightness of the bound are also presented. The approach enables us to give the necessary and sufficient conditions of violating the Svetlichny inequality (SI) for several quantum states, including the white and color noised Greenberger-Horne-Zeilinger (GHZ) states. The relation between the genuine multipartite entanglement concurrence and the maximal quantum value of the Svetlichny operators for mixed GHZ class states is also discussed. As the SI is useful for the investigation of GMNL, our results give an effective and operational method to detect the GMNL for three-qubit mixed states.

Emergent low-energy bound states in the two-orbital Hubbard model

NASA Astrophysics Data System (ADS)

Núñez-Fernández, Y.; Kotliar, G.; Hallberg, K.

2018-03-01

A repulsive Coulomb interaction between electrons in different orbitals in correlated materials can give rise to bound quasiparticle states. We study the nonhybridized two-orbital Hubbard model with intra- (inter)orbital interaction U (U12) and different bandwidths using an improved dynamical mean-field theory numerical technique which leads to reliable spectra on the real energy axis directly at zero temperature. We find that a finite density of states at the Fermi energy in one band is correlated with the emergence of well-defined quasiparticle states at excited energies Δ =U -U12 in the other band. These excitations are interband holon-doublon bound states. At the symmetric point U =U12 , the quasiparticle peaks are located at the Fermi energy, leading to a simultaneous and continuous Mott transition settling a long-standing controversy.

Molecular alignment effect on the photoassociation process via a pump-dump scheme.

PubMed

Wang, Bin-Bin; Han, Yong-Chang; Cong, Shu-Lin

2015-09-07

The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na2) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X(1)Σ(+)) is associated into the molecule in the bound states of the excited state (A(1)Σ(+)) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found that the pump process can induce a superposition of the rovibrational levels |v, j〉 on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.

Molecular alignment effect on the photoassociation process via a pump-dump scheme

NASA Astrophysics Data System (ADS)

Wang, Bin-Bin; Han, Yong-Chang; Cong, Shu-Lin

2015-09-01

The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na2) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X1Σ+) is associated into the molecule in the bound states of the excited state (A1Σ+) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found that the pump process can induce a superposition of the rovibrational levels |v, j> on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.

On the relation between Marcus theory and ultrafast spectroscopy of solvation kinetics

NASA Astrophysics Data System (ADS)

Roy, Santanu; Galib, Mirza; Schenter, Gregory K.; Mundy, Christopher J.

2018-01-01

The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus' philosophy of electron transfer, we provide a new perspective of ultrafast solvent exchange mechanism around ions measurable by two-dimensional infrared (2DIR) spectroscopy. In this theory, solvent rearrangement drives an ion-bound water to an activated state of higher coordination number, triggering ion-water separation that leads to the solvent-bound state of the water molecule. This ion-bound to solvent-bound transition rate for a BF4--water system is computed using ab initio molecular dynamics and Marcus theory, and is found to be in excellent agreement with the 2DIR measurement.

Performance bounds on parallel self-initiating discrete-event

NASA Technical Reports Server (NTRS)

Nicol, David M.

1990-01-01

The use is considered of massively parallel architectures to execute discrete-event simulations of what is termed self-initiating models. A logical process in a self-initiating model schedules its own state re-evaluation times, independently of any other logical process, and sends its new state to other logical processes following the re-evaluation. The interest is in the effects of that communication on synchronization. The performance is considered of various synchronization protocols by deriving upper and lower bounds on optimal performance, upper bounds on Time Warp's performance, and lower bounds on the performance of a new conservative protocol. The analysis of Time Warp includes the overhead costs of state-saving and rollback. The analysis points out sufficient conditions for the conservative protocol to outperform Time Warp. The analysis also quantifies the sensitivity of performance to message fan-out, lookahead ability, and the probability distributions underlying the simulation.

Structure of ratcheted ribosomes with tRNAs in hybrid states

PubMed Central

Julián, Patricia; Konevega, Andrey L.; Scheres, Sjors H. W.; Lázaro, Melisa; Gil, David; Wintermeyer, Wolfgang; Rodnina, Marina V.; Valle, Mikel

2008-01-01

During protein synthesis, tRNAs and mRNA move through the ribosome between aminoacyl (A), peptidyl (P), and exit (E) sites of the ribosome in a process called translocation. Translocation is accompanied by the displacement of the tRNAs on the large ribosomal subunit toward the hybrid A/P and P/E states and by a rotational movement (ratchet) of the ribosomal subunits relative to one another. So far, the structure of the ratcheted state has been observed only when translation factors were bound to the ribosome. Using cryo-electron microscopy and classification, we show here that ribosomes can spontaneously adopt a ratcheted conformation with tRNAs in their hybrid states. The peptidyl-tRNA molecule in the A/P state, which is visualized here, is not distorted compared with the A/A state except for slight adjustments of its acceptor end, suggesting that the displacement of the A-site tRNA on the 50S subunit is passive and is induced by the 30S subunit rotation. Simultaneous subunit ratchet and formation of the tRNA hybrid states precede and may promote the subsequent rapid and coordinated tRNA translocation on the 30S subunit catalyzed by elongation factor G. PMID:18971332

Exotic lepton searches via bound state production at the LHC

NASA Astrophysics Data System (ADS)

Barrie, Neil D.; Kobakhidze, Archil; Liang, Shelley; Talia, Matthew; Wu, Lei

2018-06-01

Heavy long-lived multi-charged leptons (MCLs) are predicted by various new physics models. These hypothetical MCLs can form bound states, due to their high electric charges and long life times. In this work, we propose a novel strategy of searching for MCLs through their bound state productions and decays. By utilising LHC-8 TeV data in searching for resonances in the diphoton channel, we exclude the masses of isospin singlet heavy leptons with electric charge | q | ≥ 6 (in units of electron charge) lower than ∼1.2 TeV, which are much stronger than the corresponding 8 TeV LHC bounds from analysing the high ionisation and the long time-of-flight of MCLs. By utilising the current 13 TeV LHC diphoton channel measurements the bound can further exclude MCL masses up to ∼1.6 TeV for | q | ≥ 6. Also, we demonstrate that the conventional LHC limits from searching for MCLs produced via Drell-Yan processes can be enhanced by including the contribution of photon fusion processes.

Sudden death of distillability in qutrit-qutrit systems

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

Song Wei; Zhu Shiliang; Chen Lin

2009-07-15

We introduce the concept of distillability sudden death, i.e., free entangled states can evolve into nondistillable (bound entangled or separable) states in finite time under local noise. We describe the phenomenon through a specific model of local dephasing noise and compare the behavior of states in terms of the Bures fidelity. Then we propose a few methods to avoid distillability sudden death of states under (general) local dephasing noise so that free entangled states can be robust against decoherence. Moreover, we find that bound entangled states are unstable in the limit of infinite time.

Outdoor Education Academic Programs in the United States

ERIC Educational Resources Information Center

Bell, Brent J.; Seaman, Jayson; Trauntvein, Nate

2017-01-01

The growth of outdoor adventure programs developed, in part, from the Outward Bound movement in the 1970s (MacArthur, 1979; Outward Bound, 1968), which created a demand for specialized collegiate training. Since the inaugural conference on outdoor pursuits in higher education at Appalachian State University in 1974 (Smathers, 1974), approximately…

Crystal structure of a transfer-ribonucleoprotein particle that promotes asparagine formation

PubMed Central

Blaise, Mickaël; Bailly, Marc; Frechin, Mathieu; Behrens, Manja Annette; Fischer, Frédéric; Oliveira, Cristiano L P; Becker, Hubert Dominique; Pedersen, Jan Skov; Thirup, Søren; Kern, Daniel

2010-01-01

Four out of the 22 aminoacyl-tRNAs (aa-tRNAs) are systematically or alternatively synthesized by an indirect, two-step route requiring an initial mischarging of the tRNA followed by tRNA-dependent conversion of the non-cognate amino acid. During tRNA-dependent asparagine formation, tRNAAsn promotes assembly of a ribonucleoprotein particle called transamidosome that allows channelling of the aa-tRNA from non-discriminating aspartyl-tRNA synthetase active site to the GatCAB amidotransferase site. The crystal structure of the Thermus thermophilus transamidosome determined at 3 Å resolution reveals a particle formed by two GatCABs, two dimeric ND-AspRSs and four tRNAsAsn molecules. In the complex, only two tRNAs are bound in a functional state, whereas the two other ones act as an RNA scaffold enabling release of the asparaginyl-tRNAAsn without dissociation of the complex. We propose that the crystal structure represents a transient state of the transamidation reaction. The transamidosome constitutes a transfer-ribonucleoprotein particle in which tRNAs serve the function of both substrate and structural foundation for a large molecular machine. PMID:20717102

Teaching argumentation and scientific discourse using the ribosomal peptidyl transferase reaction.

PubMed

Johnson, R Jeremy

2011-01-01

Argumentation and discourse are two integral parts of scientific investigation that are often overlooked in undergraduate science education. To address this limitation, the story of peptide bond formation by the ribosome can be used to illustrate the importance of evidence, claims, arguments, and counterarguments in scientific discourse. With the determination of the first structure of the large ribosomal subunit bound to a transition state inhibitor came an initial hypothesis about the role of the ribosome in peptide bond formation. This initial hypothesis was based on a few central assumptions about the transition state mimic and acid-base catalysis by serine proteases. The initial proposed mechanism started a flurry of scientific discourse in experimental articles and commentaries that tested the validity of the initial proposed mechanism. Using this civil argumentation as a guide, class discussions, assignments, and a debate were designed that allow students to analyze and question the claims and evidence about the mechanism of peptide bond synthesis. In the end, students develop a sense of critical skepticism, and an understanding of scientific discourse, while learning about the current consensus mechanism for peptide bond synthesis. Biochemistry and Molecular Biology Education Vol. 39, No. 3, pp. 185-190, 2011. Copyright © 2011 Wiley Periodicals, Inc.

Systematization of published research graphics characterizing weakly bound molecular complexes with carbon dioxide

NASA Astrophysics Data System (ADS)

Lavrentiev, N. A.; Rodimova, O. B.; Fazliev, A. Z.; Vigasin, A. A.

2017-11-01

An approach is suggested to the formation of applied ontologies in subject domains where results are represented in graphical form. An approach to systematization of research graphics is also given which contains information on weakly bound carbon dioxide complexes. The results of systematization of research plots and images that characterize the spectral properties of the CO2 complexes are presented.

Notes on the origin of the Trojan asteroids

NASA Technical Reports Server (NTRS)

Yoder, C. F.

1979-01-01

The dynamic plausibility of various ideas on the origin of the Trojans is briefly discussed. We take the point of view that the present, tightly bound population has secularly evolved through some mechanism from less to more tightly bound orbit configurations. The mechanisms considered are changes in the Jovian mass or semimajor axis during planetary formation, collisional interactions with external, asteroidal material, and cometary outgassing.

Ultrafast terahertz snapshots of excitonic Rydberg states and electronic coherence in an organometal halide perovskite

DOE PAGES

Luo, Liang; Men, Long; Liu, Zhaoyu; ...

2017-06-01

How photoexcitations evolve into Coulomb-bound electron and hole pairs, called excitons, and unbound charge carriers is a key cross-cutting issue in photovoltaics and optoelectronics. Until now, the initial quantum dynamics following photoexcitation remains elusive in the hybrid perovskite system. Furthermore we reveal excitonic Rydberg states with distinct formation pathways by observing the multiple resonant, internal quantum transitions using ultrafast terahertz quasi-particle transport. Nonequilibrium emergent states evolve with a complex co-existence of excitons, carriers and phonons, where a delayed buildup of excitons under on- and off-resonant pumping conditions allows us to distinguish between the loss of electronic coherence and hot statemore » cooling processes. The nearly ~1 ps dephasing time, efficient electron scattering with discrete terahertz phonons and intermediate binding energy of ~13.5 meV in perovskites are distinct from conventional photovoltaic semiconductors. In addition to providing implications for coherent energy conversion, these are potentially relevant to the development of light-harvesting and electron-transport devices.« less

Ultrafast terahertz snapshots of excitonic Rydberg states and electronic coherence in an organometal halide perovskite

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

Luo, Liang; Men, Long; Liu, Zhaoyu

How photoexcitations evolve into Coulomb-bound electron and hole pairs, called excitons, and unbound charge carriers is a key cross-cutting issue in photovoltaics and optoelectronics. Until now, the initial quantum dynamics following photoexcitation remains elusive in the hybrid perovskite system. Furthermore we reveal excitonic Rydberg states with distinct formation pathways by observing the multiple resonant, internal quantum transitions using ultrafast terahertz quasi-particle transport. Nonequilibrium emergent states evolve with a complex co-existence of excitons, carriers and phonons, where a delayed buildup of excitons under on- and off-resonant pumping conditions allows us to distinguish between the loss of electronic coherence and hot statemore » cooling processes. The nearly ~1 ps dephasing time, efficient electron scattering with discrete terahertz phonons and intermediate binding energy of ~13.5 meV in perovskites are distinct from conventional photovoltaic semiconductors. In addition to providing implications for coherent energy conversion, these are potentially relevant to the development of light-harvesting and electron-transport devices.« less

Formation control of robotic swarm using bounded artificial forces.

PubMed

Qin, Long; Zha, Yabing; Yin, Quanjun; Peng, Yong

2013-01-01

Formation control of multirobot systems has drawn significant attention in the recent years. This paper presents a potential field control algorithm, navigating a swarm of robots into a predefined 2D shape while avoiding intermember collisions. The algorithm applies in both stationary and moving targets formation. We define the bounded artificial forces in the form of exponential functions, so that the behavior of the swarm drove by the forces can be adjusted via selecting proper control parameters. The theoretical analysis of the swarm behavior proves the stability and convergence properties of the algorithm. We further make certain modifications upon the forces to improve the robustness of the swarm behavior in the presence of realistic implementation considerations. The considerations include obstacle avoidance, local minima, and deformation of the shape. Finally, detailed simulation results validate the efficiency of the proposed algorithm, and the direction of possible futrue work is discussed in the conclusions.

Formation Control of Robotic Swarm Using Bounded Artificial Forces

PubMed Central

Zha, Yabing; Peng, Yong

2013-01-01

Formation control of multirobot systems has drawn significant attention in the recent years. This paper presents a potential field control algorithm, navigating a swarm of robots into a predefined 2D shape while avoiding intermember collisions. The algorithm applies in both stationary and moving targets formation. We define the bounded artificial forces in the form of exponential functions, so that the behavior of the swarm drove by the forces can be adjusted via selecting proper control parameters. The theoretical analysis of the swarm behavior proves the stability and convergence properties of the algorithm. We further make certain modifications upon the forces to improve the robustness of the swarm behavior in the presence of realistic implementation considerations. The considerations include obstacle avoidance, local minima, and deformation of the shape. Finally, detailed simulation results validate the efficiency of the proposed algorithm, and the direction of possible futrue work is discussed in the conclusions. PMID:24453809

A modern approach to superradiance

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

Endlich, Solomon; Penco, Riccardo

In this paper, we provide a simple and modern discussion of rotational super-radiance based on quantum field theory. We work with an effective theory valid at scales much larger than the size of the spinning object responsible for superradiance. Within this framework, the probability of absorption by an object at rest completely determines the superradiant amplification rate when that same object is spinning. We first discuss in detail superradiant scattering of spin 0 particles with orbital angular momentum ℓ = 1, and then extend our analysis to higher values of orbital angular momentum and spin. Along the way, we providemore » a simple derivation of vacuum friction — a ''quantum torque'' acting on spinning objects in empty space. Our results apply not only to black holes but to arbitrary spinning objects. We also discuss superradiant instability due to formation of bound states and, as an illustration, we calculate the instability rate Γ for bound states with massive spin 1 particles. For a black hole with mass M and angular velocity Ω, we find Γ ~ (GMμ) 7Ω when the particle’s Compton wavelength 1/μ is much greater than the size GM of the spinning object. This rate is parametrically much larger than the instability rate for spin 0 particles, which scales like (GM μ) 9Ω. This enhanced instability rate can be used to constrain the existence of ultralight particles beyond the Standard Model.« less

A modern approach to superradiance

DOE PAGES

Endlich, Solomon; Penco, Riccardo

2017-05-10

In this paper, we provide a simple and modern discussion of rotational super-radiance based on quantum field theory. We work with an effective theory valid at scales much larger than the size of the spinning object responsible for superradiance. Within this framework, the probability of absorption by an object at rest completely determines the superradiant amplification rate when that same object is spinning. We first discuss in detail superradiant scattering of spin 0 particles with orbital angular momentum ℓ = 1, and then extend our analysis to higher values of orbital angular momentum and spin. Along the way, we providemore » a simple derivation of vacuum friction — a ''quantum torque'' acting on spinning objects in empty space. Our results apply not only to black holes but to arbitrary spinning objects. We also discuss superradiant instability due to formation of bound states and, as an illustration, we calculate the instability rate Γ for bound states with massive spin 1 particles. For a black hole with mass M and angular velocity Ω, we find Γ ~ (GMμ) 7Ω when the particle’s Compton wavelength 1/μ is much greater than the size GM of the spinning object. This rate is parametrically much larger than the instability rate for spin 0 particles, which scales like (GM μ) 9Ω. This enhanced instability rate can be used to constrain the existence of ultralight particles beyond the Standard Model.« less

Structural basis underlying CAC RNA recognition by the RRM domain of dimeric RNA-binding protein RBPMS

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

Teplova, Marianna; Farazi, Thalia A.; Tuschl, Thomas

Abstract RNA-binding protein with multiple splicing (designated RBPMS) is a higher vertebrate mRNA-binding protein containing a single RNA recognition motif (RRM). RBPMS has been shown to be involved in mRNA transport, localization and stability, with key roles in axon guidance, smooth muscle plasticity, as well as regulation of cancer cell proliferation and migration. We report on structure-function studies of the RRM domain of RBPMS bound to a CAC-containing single-stranded RNA. These results provide insights into potential topologies of complexes formed by the RBPMS RRM domain and the tandem CAC repeat binding sites as detected by photoactivatable-ribonucleoside-enhanced crosslinking and immunoprecipitation. Thesemore » studies establish that the RRM domain of RBPMS forms a symmetrical dimer in the free state, with each monomer binding sequence-specifically to all three nucleotides of a CAC segment in the RNA bound state. Structure-guided mutations within the dimerization and RNA-binding interfaces of RBPMS RRM on RNA complex formation resulted in both disruption of dimerization and a decrease in RNA-binding affinity as observed by size exclusion chromatography and isothermal titration calorimetry. As anticipated from biochemical binding studies, over-expression of dimerization or RNA-binding mutants of Flag-HA-tagged RBPMS were no longer able to track with stress granules in HEK293 cells, thereby documenting the deleterious effects of such mutationsin vivo.« less

Interactions of solitons in Bragg gratings with dispersive reflectivity in a cubic-quintic medium

NASA Astrophysics Data System (ADS)

Dasanayaka, Sahan; Atai, Javid

2011-08-01

Interactions between quiescent solitons in Bragg gratings with cubic-quintic nonlinearity and dispersive reflectivity are systematically investigated. In a previous work two disjoint families of solitons were identified in this model. One family can be viewed as the generalization of the Bragg grating solitons in Kerr nonlinearity with dispersive reflectivity (Type 1). On the other hand, the quintic nonlinearity is dominant in the other family (Type 2). For weak to moderate dispersive reflectivity, two in-phase solitons will attract and collide. Possible collision outcomes include merger to form a quiescent soliton, formation of three solitons including a quiescent one, separation after passing through each other once, asymmetric separation after several quasielastic collisions, and soliton destruction. Type 2 solitons are always destroyed by collisions. Solitons develop sidelobes when dispersive reflectivity is strong. In this case, it is found that the outcome of the interactions is strongly dependent on the initial separation of solitons. Solitons with sidelobes will collide only if they are in-phase and their initial separation is below a certain critical value. For larger separations, both in-phase and π-out-of-phase Type 1 and Type 2 solitons may either repel each other or form a temporary bound state that subsequently splits into two separating solitons. Additionally, in the case of Type 2 solitons, for certain initial separations, the bound state disintegrates into a single moving soliton.

Effect of temperature on residual force enhancement in single skeletal muscle fibers.

PubMed

Lee, Eun-Jeong; Herzog, Walter

2008-08-28

It is well accepted that the steady-state isometric force following active stretching of a muscle is greater than the steady-state isometric force obtained in a purely isometric contraction at the same length. This property of skeletal muscle has been called residual force enhancement (FE). Despite decades of research the mechanisms responsible for FE have remained largely unknown. Based on previous studies showing increases in FE in fibers in which cross-bridges were biased towards weakly bound states, we hypothesized that FE might be associated with a stretch-induced facilitation of transitioning from weakly to strongly bound cross-bridges. In order to test this hypothesis, single fibers (n=11) from the lumbrical muscles of frog (Rana pipiens) were used to determine FE at temperatures of 7 and 20 degrees C. At the cold temperature, cross-bridges are biased towards weakly bound states, therefore we expected FE to be greater at 7 degrees C compared to 20 degrees C. The average FE was significantly greater at 7 degrees C (11.5+/-1.1%) than at 20 degrees C (7.8+/-1.0%), as expected. The enhancement of force/stiffness was also significantly greater at the low (13.3+/-1.4%) compared to the high temperature (5.6+/-1.7%), indicating an increased conversion from weakly to strongly bound cross-bridges at the low temperature. We conclude from the results of this study that muscle preparations that are biased towards weakly bound cross-bridge states show increased FE for given stretch conditions, thereby supporting the idea that FE might be caused, in part, by a stretch-induced facilitation of the conversion of weakly to strongly bound cross-bridges.

Exact results for the finite time thermodynamic uncertainty relation

NASA Astrophysics Data System (ADS)

Manikandan, Sreekanth K.; Krishnamurthy, Supriya

2018-03-01

We obtain exact results for the recently discovered finite-time thermodynamic uncertainty relation, for the dissipated work W d , in a stochastically driven system with non-Gaussian work statistics, both in the steady state and transient regimes, by obtaining exact expressions for any moment of W d at arbitrary times. The uncertainty function (the Fano factor of W d ) is bounded from below by 2k_BT as expected, for all times τ, in both steady state and transient regimes. The lower bound is reached at τ=0 as well as when certain system parameters vanish (corresponding to an equilibrium state). Surprisingly, we find that the uncertainty function also reaches a constant value at large τ for all the cases we have looked at. For a system starting and remaining in steady state, the uncertainty function increases monotonically, as a function of τ as well as other system parameters, implying that the large τ value is also an upper bound. For the same system in the transient regime, however, we find that the uncertainty function can have a local minimum at an accessible time τm , for a range of parameter values. The large τ value for the uncertainty function is hence not a bound in this case. The non-monotonicity suggests, rather counter-intuitively, that there might be an optimal time for the working of microscopic machines, as well as an optimal configuration in the phase space of parameter values. Our solutions show that the ratios of higher moments of the dissipated work are also bounded from below by 2k_BT . For another model, also solvable by our methods, which never reaches a steady state, the uncertainty function, is in some cases, bounded from below by a value less than 2k_BT .

Relating quantum coherence and correlations with entropy-based measures.

PubMed

Wang, Xiao-Li; Yue, Qiu-Ling; Yu, Chao-Hua; Gao, Fei; Qin, Su-Juan

2017-09-21

Quantum coherence and quantum correlations are important quantum resources for quantum computation and quantum information. In this paper, using entropy-based measures, we investigate the relationships between quantum correlated coherence, which is the coherence between subsystems, and two main kinds of quantum correlations as defined by quantum discord as well as quantum entanglement. In particular, we show that quantum discord and quantum entanglement can be well characterized by quantum correlated coherence. Moreover, we prove that the entanglement measure formulated by quantum correlated coherence is lower and upper bounded by the relative entropy of entanglement and the entanglement of formation, respectively, and equal to the relative entropy of entanglement for all the maximally correlated states.

Crossover from BCS to Bose superconductivity: A functional integral approach

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

Randeria, M.; Sa de Melo, C.A.R.; Engelbrecht, J.R.

1993-04-01

We use a functional integral formulation to study the crossover from cooperative Cooper pairing to the formation and condensation of tightly bound pairs in a 3D continuum model of fermions with attractive interactions. The inadequacy of a saddle point approximation with increasing coupling is pointed out, and the importance of temporal (quantum) fluctuations for normal state properties at intermediate and strong coupling is emphasized. In addition to recovering the Nozieres-Schmitt-Pink interpolation scheme for T{sub c}, and the Leggett variational results for T = 0, we also present results for evolution of the time-dependent Ginzburg-Landau equation and collective mode spectrum asmore » a function of the coupling.« less

Antibody-mediated cofactor-driven reactions

DOEpatents

Schultz, Peter G.

1993-01-01

Chemical reactions capable of being rate-enhanced by auxiliary species which interact with the reactants but do not become chemically bound to them in the formation of the final product are performed in the presence of antibodies which promote the reactions. The antibodies contain regions within their antigen binding sites which recognize the auxiliary species in a conformation which promotes the reaction. The antigen binding site frequently recognizes a particular transition state complex or other high energy complex along the reaction coordinate, thereby promoting the progress of the reaction along the desired route as opposed to other less favorable routes. Various classes of reaction together with appropriate antigen binding site specificities tailored for each are disclosed.

Quantum mechanics on the h-deformed quantum plane

NASA Astrophysics Data System (ADS)

Cho, Sunggoo

1999-03-01

We find the covariant deformed Heisenberg algebra and the Laplace-Beltrami operator on the extended h-deformed quantum plane and solve the Schrödinger equations explicitly for some physical systems on the quantum plane. In the commutative limit the behaviour of a quantum particle on the quantum plane becomes that of the quantum particle on the Poincaré half-plane, a surface of constant negative Gaussian curvature. We show that the bound state energy spectra for particles under specific potentials depend explicitly on the deformation parameter h. Moreover, it is shown that bound states can survive on the quantum plane in a limiting case where bound states on the Poincaré half-plane disappear.

Majorana bound states from exceptional points in non-topological superconductors

PubMed Central

San-Jose, Pablo; Cayao, Jorge; Prada, Elsa; Aguado, Ramón

2016-01-01

Recent experimental efforts towards the detection of Majorana bound states have focused on creating the conditions for topological superconductivity. Here we demonstrate an alternative route, which achieves fully localised zero-energy Majorana bound states when a topologically trivial superconductor is strongly coupled to a helical normal region. Such a junction can be experimentally realised by e.g. proximitizing a finite section of a nanowire with spin-orbit coupling, and combining electrostatic depletion and a Zeeman field to drive the non-proximitized (normal) portion into a helical phase. Majorana zero modes emerge in such an open system without fine-tuning as a result of charge-conjugation symmetry, and can be ultimately linked to the existence of ‘exceptional points’ (EPs) in parameter space, where two quasibound Andreev levels bifurcate into two quasibound Majorana zero modes. After the EP, one of the latter becomes non-decaying as the junction approaches perfect Andreev reflection, thus resulting in a Majorana dark state (MDS) localised at the NS junction. We show that MDSs exhibit the full range of properties associated to conventional closed-system Majorana bound states (zero-energy, self-conjugation, 4π-Josephson effect and non-Abelian braiding statistics), while not requiring topological superconductivity. PMID:26865011

Pentaquarks with hidden charm as hadroquarkonia

NASA Astrophysics Data System (ADS)

Eides, Michael I.; Petrov, Victor Yu.; Polyakov, Maxim V.

2018-01-01

We consider hidden charm pentaquarks as hadroquarkonium states in a QCD inspired approach. Pentaquarks arise naturally as bound states of quarkonia excitations and ordinary baryons. The LHCb P_c(4450) pentaquark is interpreted as a ψ '-nucleon bound state with spin-parity J^P=3/2^-. The partial decay width Γ (P_c(4450)→ J/ψ +N)≈ 11 MeV is calculated and turned out to be in agreement with the experimental data for P_c(4450). The P_c(4450) pentaquark is predicted to be a member of one of the two almost degenerate hidden-charm baryon octets with spin-parities JP=1/2^-,3/2^-. The masses and decay widths of the octet pentaquarks are calculated. The widths are small and comparable with the width of the P_c(4450) pentaquark, and the masses of the octet pentaquarks satisfy the Gell-Mann-Okubo relation. Interpretation of pentaquarks as loosely bound Σ_c\\bar{D}^* and Σ_c^*\\bar{D}^* deuteronlike states is also considered. We determine quantum numbers of these bound states and calculate their masses in the one-pion exchange scenario. The hadroquarkonium and molecular approaches to exotic hadrons are compared and the relative advantages and drawbacks of each approach are discussed.

Quantum Dynamical Applications of Salem's Theorem

NASA Astrophysics Data System (ADS)

Damanik, David; Del Rio, Rafael

2009-07-01

We consider the survival probability of a state that evolves according to the Schrödinger dynamics generated by a self-adjoint operator H. We deduce from a classical result of Salem that upper bounds for the Hausdorff dimension of a set supporting the spectral measure associated with the initial state imply lower bounds on a subsequence of time scales for the survival probability. This general phenomenon is illustrated with applications to the Fibonacci operator and the critical almost Mathieu operator. In particular, this gives the first quantitative dynamical bound for the critical almost Mathieu operator.

Co-Binding of Pharmaceutical Compounds at Mineral Surfaces: Molecular Investigations of Dimer Formation at Goethite/Water Interfaces.

PubMed

Xu, Jing; Marsac, Rémi; Costa, Dominique; Cheng, Wei; Wu, Feng; Boily, Jean-François; Hanna, Khalil

2017-08-01

The emergence of antibiotic and anti-inflammatory agents in aquatic and terrestrial systems is becoming a serious threat to human and animal health worldwide. Because pharmaceutical compounds rarely exist individually in nature, interactions between various compounds can have unforeseen effects on their binding to mineral surfaces. This work demonstrates this important possibility for the case of two typical antibiotic and anti-inflammatory agents (nalidixic acid (NA) and niflumic acid (NFA)) bound at goethite (α-FeOOH) used as a model mineral surface. Our multidisciplinary study, which makes use of batch sorption experiments, vibration spectroscopy and periodic density functional theory calculations, reveals enhanced binding of the otherwise weakly bound NFA caused by unforeseen intermolecular interactions with mineral-bound NA. This enhancement is ascribed to the formation of a NFA-NA dimer whose energetically favored formation (-0.5 eV compared to free molecules) is predominantly driven by van der Waals interactions. A parallel set of efforts also showed that no cobinding occurred with sulfamethoxazole (SMX) because of the lack of molecular interactions with coexisting contaminants. As such, this article raises the importance of recognizing drug cobinding, and lack of cobinding, for predicting and developing policies on the fate of complex mixtures of antibiotics and anti-inflammatory agents in nature.

Do Reuss and Voigt Bounds Really Bound in High-Pressure Rheology Experiments?

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

Chen,J.; Li, L.; Yu, T.

2006-01-01

Energy dispersive synchrotron x-ray diffraction is carried out to measure differential lattice strains in polycrystalline Fe{sub 2}SiO{sub 4} (fayalite) and MgO samples using a multi-element solid state detector during high-pressure deformation. The theory of elastic modeling with Reuss (iso-stress) and Voigt (iso-strain) bounds is used to evaluate the aggregate stress and weight parameter, {alpha} (0{le}{alpha}{le}1), of the two bounds. Results under the elastic assumption quantitatively demonstrate that a highly stressed sample in high-pressure experiments reasonably approximates to an iso-stress state. However, when the sample is plastically deformed, the Reuss and Voigt bounds are no longer valid ({alpha} becomes beyond 1).more » Instead, if plastic slip systems of the sample are known (e.g. in the case of MgO), the aggregate property can be modeled using a visco-plastic self-consistent theory.« less

Considerations, constraints and strategies for drilling on Mars

NASA Astrophysics Data System (ADS)

Zacny, K.; Cooper, G.

2006-04-01

The effect of the environmental conditions on Mars - low temperature, low pressure, the uncertainty in the nature of the formations to be penetrated and the possibility of encountering ice - imply that a successful drilling system will have to be able to cope with a wide range of conditions. Systems using continuous drill pipe or wireline both offer attractive features and disadvantages, and the preferred choice may depend on the target depth. The drill bit will have to cope with a range of terrain, and we offer some suggestions for making a bit that will be able to drill in both hard and soft formations, and also be able to resist choking if it encounters ice or ice-bound materials. Since it will not be possible to use a liquid to remove the drilled cuttings on Mars, the cuttings removal system will probably use some form of auger, although it may be possible to use continuous or intermittent gas blasts. The sublimation of ice resulting from the heat of drilling in ice-containing formations may help in removing the cuttings, particularly as they are expected to be very fine as a result of the low power available for drilling. Drilling into ice bound soils was also found to be akin to drilling into ice-bound sandstones.

A Framework for Bounding Nonlocality of State Discrimination

NASA Astrophysics Data System (ADS)

Childs, Andrew M.; Leung, Debbie; Mančinska, Laura; Ozols, Maris

2013-11-01

We consider the class of protocols that can be implemented by local quantum operations and classical communication (LOCC) between two parties. In particular, we focus on the task of discriminating a known set of quantum states by LOCC. Building on the work in the paper Quantum nonlocality without entanglement (Bennett et al., Phys Rev A 59:1070-1091, 1999), we provide a framework for bounding the amount of nonlocality in a given set of bipartite quantum states in terms of a lower bound on the probability of error in any LOCC discrimination protocol. We apply our framework to an orthonormal product basis known as the domino states and obtain an alternative and simplified proof that quantifies its nonlocality. We generalize this result for similar bases in larger dimensions, as well as the “rotated” domino states, resolving a long-standing open question (Bennett et al., Phys Rev A 59:1070-1091, 1999).

Analytical study of bound states in graphene nanoribbons and carbon nanotubes: The variable phase method and the relativistic Levinson theorem

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

Miserev, D. S., E-mail: d.miserev@student.unsw.edu.au, E-mail: erazorheader@gmail.com

2016-06-15

The problem of localized states in 1D systems with a relativistic spectrum, namely, graphene stripes and carbon nanotubes, is studied analytically. The bound state as a superposition of two chiral states is completely described by their relative phase, which is the foundation of the variable phase method (VPM) developed herein. Based on our VPM, we formulate and prove the relativistic Levinson theorem. The problem of bound states can be reduced to the analysis of closed trajectories of some vector field. Remarkably, the Levinson theorem appears as the Poincaré index theorem for these closed trajectories. The VPM equation is also reducedmore » to the nonrelativistic and semiclassical limits. The limit of a small momentum p{sub y} of transverse quantization is applicable to an arbitrary integrable potential. In this case, a single confined mode is predicted.« less

Approximate Model Checking of PCTL Involving Unbounded Path Properties

NASA Astrophysics Data System (ADS)

Basu, Samik; Ghosh, Arka P.; He, Ru

We study the problem of applying statistical methods for approximate model checking of probabilistic systems against properties encoded as PCTL formulas. Such approximate methods have been proposed primarily to deal with state-space explosion that makes the exact model checking by numerical methods practically infeasible for large systems. However, the existing statistical methods either consider a restricted subset of PCTL, specifically, the subset that can only express bounded until properties; or rely on user-specified finite bound on the sample path length. We propose a new method that does not have such restrictions and can be effectively used to reason about unbounded until properties. We approximate probabilistic characteristics of an unbounded until property by that of a bounded until property for a suitably chosen value of the bound. In essence, our method is a two-phase process: (a) the first phase is concerned with identifying the bound k 0; (b) the second phase computes the probability of satisfying the k 0-bounded until property as an estimate for the probability of satisfying the corresponding unbounded until property. In both phases, it is sufficient to verify bounded until properties which can be effectively done using existing statistical techniques. We prove the correctness of our technique and present its prototype implementations. We empirically show the practical applicability of our method by considering different case studies including a simple infinite-state model, and large finite-state models such as IPv4 zeroconf protocol and dining philosopher protocol modeled as Discrete Time Markov chains.

College-Bound Seniors, 1979. [College Board ATP Summary Reports for: National, New England, Middle States, Southern, Midwestern, Southwestern, Rocky Mountain, and Western Regions.

ERIC Educational Resources Information Center

College Entrance Examination Board, Princeton, NJ.

The Admissions Testing Program (ATP) is a service of the College Board. The 1979 ATP summary reports on college-bound seniors were produced for each region of the United States, including New England, the Middle, Southern, Midwestern, Southwestern, Rocky Mountain, and Western States. The national and each regional report are in separate booklets.…

Bohr-Sommerfeld quantization condition for Dirac states derived from an Ermakov-type invariant

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

Thylwe, Karl-Erik; McCabe, Patrick

2013-05-15

It is shown that solutions of the second-order decoupled radial Dirac equations satisfy Ermakov-type invariants. These invariants lead to amplitude-phase-type representations of the radial spinor solutions, with exact relations between their amplitudes and phases. Implications leading to a Bohr-Sommerfeld quantization condition for bound states, and a few particular atomic/ionic and nuclear/hadronic bound-state situations are discussed.

Fate of phenanthrene and mineralization of its non-extractable residues in an oxic soil.

PubMed

Wang, Yongfeng; Xu, Jun; Shan, Jun; Ma, Yini; Ji, Rong

2017-05-01

The fate of organic pollutants in the environment, especially the formation and stability of non-extractable (i.e., bound) residues (NERs) determines their environmental risk. Using 14 C-tracers, we studied the fate of the carcinogen phenanthrene in active or sterilized oxic loamy soil in the absence and presence of the geophagous earthworm Metaphire guillelmi and characterized the NERs derived from phenanthrene. After incubation of 14 C-phenanthrene in active soil for 28 days, 40 ± 3.1% of the initial amount was mineralized and 70.1 ± 1.9% was converted to NERs. Most of the NERs (>92%) were bound to soil humin. Silylation of the humin-bound residues released 45.3 ± 5.3% of these residues, which indicated that they were physically entrapped, whereas the remainder of the residues were chemically bound or biogenic. By contrast, in sterilized soil, only 43.4 ± 12.6% of the phenanthrene was converted to NERs and all of these residues were completely released upon silylation, which underlines the essential role of microbial activity in NER formation. The presence of M. guillelmi in active soil significantly inhibited phenanthrene mineralization (24.4 ± 2.6% mineralized), but NER formation was not significantly affected. Only a small amount of phenanthrene-derived residues (1.9-5.3% of the initial amount) accumulated in the earthworm body. When humin-bound residues were mixed with fresh soil, 33.9% (humin recovered from active soils) and 12.4% (humin recovered from sterilized soils) of the residues were mineralized after 75 days of incubation, respectively, which indicated a high bioavailability of NERs, albeit lower than the initial addition of phenanthrene. Our results indicated that many phenanthrene-derived NERs, especially those physically entrapped, are still bioavailable and may pose a toxic threat to soil organisms. Copyright © 2017 Elsevier Ltd. All rights reserved.

Impact of a star formation efficiency profile on the evolution of open clusters

NASA Astrophysics Data System (ADS)

Shukirgaliyev, B.; Parmentier, G.; Berczik, P.; Just, A.

2017-09-01

Aims: We study the effect of the instantaneous expulsion of residual star-forming gas on star clusters in which the residual gas has a density profile that is shallower than that of the embedded cluster. This configuration is expected if star formation proceeds with a given star-formation efficiency per free-fall time in a centrally concentrated molecular gas clump. Methods: We performed direct N-body simulations whose initial conditions were generated by the program "mkhalo" from the package "falcON", adapted for our models. Our model clusters initially had a Plummer profile and are in virial equilibrium with the gravitational potential of the cluster-forming clump. The residual gas contribution was computed based on a local-density driven clustered star formation model. Our simulations included mass loss by stellar evolution and the tidal field of a host galaxy. Results: We find that a star cluster with a minimum global star formation efficiency (SFE) of 15 percent is able to survive instantaneous gas expulsion and to produce a bound cluster. Its violent relaxation lasts no longer than 20 Myr, independently of its global SFE and initial stellar mass. At the end of violent relaxation, the bound fractions of the surviving clusters with the same global SFEs are similar, regardless of their initial stellar mass. Their subsequent lifetime in the gravitational field of the Galaxy depends on their bound stellar masses. Conclusions: We therefore conclude that the critical SFE needed to produce a bound cluster is 15 percent, which is roughly half the earlier estimates of 33 percent. Thus we have improved the survival likelihood of young clusters after instantaneous gas expulsion. Young clusters can now survive instantaneous gas expulsion with a global SFEs as low as the SFEs observed for embedded clusters in the solar neighborhood (15-30 percent). The reason is that the star cluster density profile is steeper than that of the residual gas. However, in terms of the effective SFE, measured by the virial ratio of the cluster at gas expulsion, our results are in agreement with previous studies.

Nonadiabatic Photo-Process Involving the πσ* State in Intramolecular Charge Transfer: a Concerted Spectroscopic and Computational Study 4-(DIMETHYLAMINO)BENZETHYNE and 4-(DIMETHYLAMINO)BENZONITRILE.

NASA Astrophysics Data System (ADS)

Fujiwara, Takashige; Segarra-Martí, Javier; Coto, Pedro B.

2014-06-01

The ubiquitous nature of the low-lying πσ* state in the photo-excited aromatic molecules or biomolecules is widely recognized to play an important role in nonadiabatic photo-process such as photodissociation or intramolecular charge transfer (ICT). For instance, the O--H elimination channel in phenol is attributed to the state-cross of the repulsive πσ* state that exhibits a conical intersection with the lowest bright ππ* state and with the ground state, leading to ultrafast electronic deactivation. A similar decay pathway has been found in the ICT formation of 4-(dialkylamino)benzonitriles in a polar environment, where an initially photoexcited Frank-Condon state bifurcates in the presence of a dark intermediate πσ* state that crosses the fluorescent ππ* state, followed by a conical intersection with the twisted intramolecular charge transfer (TICT) state. We proposed such a two-fold decay mechanism that πσ*-state highly mediates intramolecular charge transfer in 4-(dialkylamino)benzonitriles, which is supported from both our high-level ab initio calculations and ultrafast laser spectroscopies in the previous study. 4-(Dimethylamino)benzethyne (DMABE) is isoelectronic with 4-(dimethylamino)benzonitrile (DMABN), and the electronic structures and electronic spectra of the two molecules bear very close resemblance. However, DMABN does show the ICT formation in a polar environment, whereas DMABE does not. To probe the photophysical differences among the low-lying excited-state configurations, we performed concerted time-resolved laser spectroscopies and high level ab initio multireference perturbation theory quantum-chemical (CASPT2//CASSCF) computations on the two molecules. In this paper we demonstrate the importance of the bound excited-state of a πσ* configuration that induce highly πσ*-state mediated intramolecular charge transfer in 4-(dialkylamino)benzonitriles.

Optical signature of Mg-doped GaN: Transfer processes

NASA Astrophysics Data System (ADS)

Callsen, G.; Wagner, M. R.; Kure, T.; Reparaz, J. S.; Bügler, M.; Brunnmeier, J.; Nenstiel, C.; Hoffmann, A.; Hoffmann, M.; Tweedie, J.; Bryan, Z.; Aygun, S.; Kirste, R.; Collazo, R.; Sitar, Z.

2012-08-01

Mg doping of high quality, metal organic chemical vapor deposition grown GaN films results in distinct traces in their photoluminescence and photoluminescence excitation spectra. We analyze GaN:Mg grown on sapphire substrates and identify two Mg related acceptor states, one additional acceptor state and three donor states that are involved in the donor-acceptor pair band transitions situated at 3.26-3.29 eV in GaN:Mg. The presented determination of the donor-acceptor pair band excitation channels by photoluminescence excitation spectroscopy in conjunction with temperature-dependent photoluminescence measurements results in a direct determination of the donor and acceptor binding, localization, and activation energies, which is put into a broader context based on Haynes's rule. Furthermore, we analyze the biexponential decay dynamics of the photoluminescence signal of the acceptor and donor bound excitons. As all observed lifetimes scale with the localization energy of the donor and acceptor related bound excitons, defect and complex bound excitons can be excluded as their origin. Detailed analysis of the exciton transfer processes in the close energetic vicinity of the GaN band edge reveals excitation via free and bound excitonic channels but also via an excited state as resolved for the deepest localized Mg related acceptor bound exciton. For the two Mg acceptor states, we determine binding energies of 164 ± 5 and 195 ± 5 meV, which is in good agreement with recent density functional theory results. This observation confirms and quantifies the general dual nature of acceptor states in GaN based on the presented analysis of the photoluminescence and photoluminescence excitation spectra.

Iron content of soils as a precipitation proxy

NASA Astrophysics Data System (ADS)

Dzombak, R.; Sheldon, N. D.

2016-12-01

Given that different iron phases form under different precipitation and drainage regimes, soil iron content could be used as a proxy for both volume and seasonality of precipitation. Constraining these factors is important for predicting future precipitation trends, especially for a warmer climate that will likely see more frequent extreme weather events. Specifically, using paleoprecipitation data from periods of higher temperatures and atmospheric CO2 concentrations helps inform models of future `greenhouse' climate. Forty-five modern samples from across the continental United States were analyzed, with MAP ranging from 200 to 1200 mm yr-1 and MAT ranging from 5 to 22°C. Soil types included Alfisols (N=15), Inceptisols (N=8), Mollisols (N=15), and Aridisols (N=7), and ranged from seasonally wet to well-drained. Analytical techniques included combustion-elemental analysis and organic carbon isotope analysis, a sequential iron extraction modified with a sodium hypochlorite step for the extraction of organic matter-bound iron, and the extraction of iron sulfides. The sequential extractions yield five different `pools' of iron found in sediment: crystalline iron oxides (e.g., goethite, hematite), magnetite, carbonate-bound, organic matter-bound, and labile/easily reducible iron minerals (e.g., ferrihydrite). Analysis by ICP-OES yielded a strong relationship between magnetite-bound iron and MAP, and fair relationships between the other iron pools and MAP. Individual soil orders tended to show stronger relationships to the iron pools than all soils analyzed together, potentially indicating the need for separate proxy relationships for each soil order. Pyrite concentrations were well below 1% by weight for these soils, suggesting that none of these soils has a long enough wet season to encourage its formation and that the presence vs. absence of pyrite in paleosols may be a useful proxy for soil moisture state. In contrast to some earlier work, no significant relationship was found between A horizon δ13C and MAP, but one may emerge as the size of the dataset increases. Ongoing work will include a wider selection of modern soils, increasing the range of both precipitation and temperature, the number of soil orders, and the degree of drainage.

Institutional radicalization, the state, and the development process in Africa.

PubMed

Mabogunje, A L

2000-12-05

The concept of "institutional radicalization" or "the changing of institutions from their roots" is put forward as critical for understanding the manner in which civil societies in most African countries have been grappling with the challenges of development. Given the well embedded precapitalist social formation in most African countries, various institutions have been radicalized around such critical identities as age, gender, land, occupation, credit, community, and rituals of solidarity to promote development. However, until the state intervenes to legitimize these initiatives of civil societies, their full impact on the development process is bound to be moot. The enormous tasks entailed in such legitimization through identifying, registering, realigning, providing incentives, directing, and monitoring these radicalized institutions remain critical and imperative for African countries if they are to accelerate and deepen the extent of their integration into the global free market economy and democratic governance.

Experimental results on the ω- and η'-nucleus potential - on the way to mesic states

NASA Astrophysics Data System (ADS)

Nanova, Mariana

2015-06-01

Different experimental approaches to determine the meson-nucleus optical potential are discussed. The experiments have been performed with the Crystal Barrel/TAPS detector system at the ELSA accelerator in Bonn and the Crystal Ball/TAPS at the MAMI accelerator in Mainz. Experimental results about the real and imaginary part of the η'- and ω-nucleus optical potential are presented. The imaginary part of the meson-nucleus optical potential is determined from the in-medium width of the meson by the measurement of the transparency ratio. Information on the real part of the optical potential is deduced from measurements of the excitation function and momentum distribution which are sensitive to the sign and depth of the potential. The results are discussed and compared to theoretical predictions. The data for both mesons are consistent with a weakly attractive potential. The formation and population of ω-nucleus and η'-nucleus bound states is additionally discussed.

Polariton condensation in solitonic gap states in a one-dimensional periodic potential

PubMed Central

Tanese, D.; Flayac, H.; Solnyshkov, D.; Amo, A.; Lemaître, A.; Galopin, E.; Braive, R.; Senellart, P.; Sagnes, I.; Malpuech, G.; Bloch, J.

2013-01-01

Manipulation of nonlinear waves in artificial periodic structures leads to spectacular spatial features, such as generation of gap solitons or onset of the Mott insulator phase transition. Cavity exciton–polaritons are strongly interacting quasiparticles offering large possibilities for potential optical technologies. Here we report their condensation in a one-dimensional microcavity with a periodic modulation. The resulting mini-band structure dramatically influences the condensation process. Contrary to non-modulated cavities, where condensates expand, here, we observe spontaneous condensation in localized gap soliton states. Depending on excitation conditions, we access different dynamical regimes: we demonstrate the formation of gap solitons either moving along the ridge or bound to the potential created by the reservoir of uncondensed excitons. We also find Josephson oscillations of gap solitons triggered between the two sides of the reservoir. This system is foreseen as a building block for polaritonic circuits, where propagation and localization are optically controlled and reconfigurable. PMID:23612290

Institutional radicalization, the state, and the development process in Africa

PubMed Central

Mabogunje, Akin L.

2000-01-01

The concept of “institutional radicalization” or “the changing of institutions from their roots” is put forward as critical for understanding the manner in which civil societies in most African countries have been grappling with the challenges of development. Given the well embedded precapitalist social formation in most African countries, various institutions have been radicalized around such critical identities as age, gender, land, occupation, credit, community, and rituals of solidarity to promote development. However, until the state intervenes to legitimize these initiatives of civil societies, their full impact on the development process is bound to be moot. The enormous tasks entailed in such legitimization through identifying, registering, realigning, providing incentives, directing, and monitoring these radicalized institutions remain critical and imperative for African countries if they are to accelerate and deepen the extent of their integration into the global free market economy and democratic governance. PMID:11087811

Elastic and inelastic collisions of swarms

NASA Astrophysics Data System (ADS)

Armbruster, Dieter; Martin, Stephan; Thatcher, Andrea

2017-04-01

Scattering interactions of swarms in potentials that are generated by an attraction-repulsion model are studied. In free space, swarms in this model form a well-defined steady state describing the translation of a stable formation of the particles whose shape depends on the interaction potential. Thus, the collision between a swarm and a boundary or between two swarms can be treated as (quasi)-particle scattering. Such scattering experiments result in internal excitations of the swarm or in bound states, respectively. In addition, varying a parameter linked to the relative importance of damping and potential forces drives transitions between elastic and inelastic scattering of the particles. By tracking the swarm's center of mass, a refraction rule is derived via simulations relating the incoming and outgoing directions of a swarm hitting the wall. Iterating the map derived from the refraction law allows us to predict and understand the dynamics and bifurcations of swarms in square boxes and in channels.

Pattern Selection and Super-Patterns in Opinion Dynamics

NASA Astrophysics Data System (ADS)

Ben-Naim, Eli; Scheel, Arnd

We study pattern formation in the bounded confidence model of opinion dynamics. In this random process, opinion is quantified by a single variable. Two agents may interact and reach a fair compromise, but only if their difference of opinion falls below a fixed threshold. Starting from a uniform distribution of opinions with compact support, a traveling wave forms and it propagates from the domain boundary into the unstable uniform state. Consequently, the system reaches a steady state with isolated clusters that are separated by distance larger than the interaction range. These clusters form a quasi-periodic pattern where the sizes of the clusters and the separations between them are nearly constant. We obtain analytically the average separation between clusters L. Interestingly, there are also very small quasi-periodic modulations in the size of the clusters. The spatial periods of these modulations are a series of integers that follow from the continued-fraction representation of the irrational average separation L.

Overview of the 1994 chronic HT release experiment at Chalk River

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

Davis, P.A.; Workman, W.J.G.; Amiro, B.D.

1995-10-01

Trace amounts of tritiated hydrogen (HT) were released continuously to the atmosphere at Chalk River Laboratories over the 12-day period 1994 July 27 to August 8. Scientists from eight institutions in four countries took extensive air, soil and vegetation samples to study the dynamics of tritiated water (HTO) and organically-bound tritium (OBT) formation, and the environmental concentrations of these compounds at steady-state. The short-term HT air concentrations varied strongly in time and space over the test area, but the variation decreased rapidly as the averaging time increased. HTO concentrations in soil, vegetation and air built up gradually over time butmore » they fluctuated substantially with ambient meteorological conditions, particularly rainfall. OBT concentrations in plants increased throughout the period. HTO concentrations were at or near steady-state at the end of the release, but OBT levels were continuing to rise. 8 refs., 2 figs., 1 tab.« less

Reconstituted High-Density Lipoprotein Containing Human Growth Hormone-1 Shows Potent Tissue Regeneration Activity with Enhancement of Anti-Oxidant and Anti-Atherosclerotic Activities.

PubMed

Lee, Eun-Young; Kim, So-Hee; Cho, Kyung-Hyun

2015-06-01

Human growth hormone-1 (GH-1), somatotropin, is a peptide hormone that stimulates cell division in tissues such as bone and cartilage. To compare physiological activities in lipid-free and lipid-bound states, we expressed and incorporated GH-1 in reconstituted high-density lipoprotein (rHDL). GH-1 was expressed and purified using the pET30(a) vector and an Escherichia coli expression system. Purified GH-1 (at least 98% purity, 23 kD) was characterized and synthesized with apolipoproteinA-I (apoA-I), 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC), and cholesterol. Secondary structure analysis of GH-1 revealed 54% α-helical content in a lipid-free state and 65% α-helical content in a lipid-bound state along with blue-shifted tryptophan movement (around 2 nm). GH-1 caused less uptake of oxidized low-density lipoprotein (oxLDL) into macrophages and inhibited senescence of dermal cells in a dose-dependent manner. GH-1 in a lipid-bound state exerted stronger inhibitory activity than in a lipid-free state, indicating improved anti-atherosclerotic activity due to the lipid formulation. In a fin regeneration experiment using zebrafish (17 weeks old, n=9), GH-1 showed its highest regeneration speed without any side effects. GH-1-rHDL containing apoA-I showed 2.3-fold and 1.6-fold higher regeneration speeds than lipid-free GH-1 (in native state) and lipid-bound GH-1, respectively. Incorporation of GH-1 and apoA-I in HDL enhanced tissue regeneration activity of amputated tail fin, indicating a synergetic effect between GH-1 and apoA-I in a lipid-bound state.

Systematic assignment of Feshbach resonances via an asymptotic bound state model

NASA Astrophysics Data System (ADS)

Goosen, Maikel; Kokkelmans, Servaas

2008-05-01

We present an Asymptotic Bound state Model (ABM), which is useful to predict Feshbach resonances. The model utilizes asymptotic properties of the interaction potentials to represent coupled molecular wavefunctions. The bound states of this system give rise to Feshbach resonances, localized at the magnetic fields of intersection of these bound states with the scattering threshold. This model was very successful to assign measured Feshbach resonances in an ultra cold mixture of ^6Li and ^40K atomsootnotetextE. Wille, F.M. Spiegelhalder, G. Kerner, D. Naik, A. Trenkwalder, G. Hendl, F. Schreck, R. Grimm, T.G. Tiecke, J.T.M. Walraven, S.J.J.M.F. Kokkelmans, E. Tiesinga, P.S. Julienne, arXiv:0711.2916. For this system, the accuracy of the determined scattering lengths is comparable to full coupled channels results. However, it was not possible to predict the width of the resonances. We discuss how an incorporation of threshold effects will improve the model, and we apply it to a mixture of ^87Rb and ^133Cs atoms, where recently Feshbach resonances have been measured.

Matrix algorithms for solving (in)homogeneous bound state equations

PubMed Central

Blank, M.; Krassnigg, A.

2011-01-01

In the functional approach to quantum chromodynamics, the properties of hadronic bound states are accessible via covariant integral equations, e.g. the Bethe–Salpeter equation for mesons. In particular, one has to deal with linear, homogeneous integral equations which, in sophisticated model setups, use numerical representations of the solutions of other integral equations as part of their input. Analogously, inhomogeneous equations can be constructed to obtain off-shell information in addition to bound-state masses and other properties obtained from the covariant analogue to a wave function of the bound state. These can be solved very efficiently using well-known matrix algorithms for eigenvalues (in the homogeneous case) and the solution of linear systems (in the inhomogeneous case). We demonstrate this by solving the homogeneous and inhomogeneous Bethe–Salpeter equations and find, e.g. that for the calculation of the mass spectrum it is as efficient or even advantageous to use the inhomogeneous equation as compared to the homogeneous. This is valuable insight, in particular for the study of baryons in a three-quark setup and more involved systems. PMID:21760640

Decaying spectral oscillations in a Majorana wire with finite coherence length

NASA Astrophysics Data System (ADS)

Fleckenstein, C.; Domínguez, F.; Traverso Ziani, N.; Trauzettel, B.

2018-04-01

Motivated by recent experiments, we investigate the excitation energy of a proximitized Rashba wire in the presence of a position dependent pairing. In particular, we focus on the spectroscopic pattern produced by the overlap between two Majorana bound states that appear for values of the Zeeman field smaller than the value necessary for reaching the bulk topological superconducting phase. The two Majorana bound states can arise because locally the wire is in the topological regime. We find three parameter ranges with different spectral properties: crossings, anticrossings, and asymptotic reduction of the energy as a function of the applied Zeeman field. Interestingly, all these cases have already been observed experimentally. Moreover, since an increment of the magnetic field implies the increase of the distance between the Majorana bound states, the amplitude of the energy oscillations, when present, gets reduced. The existence of the different Majorana scenarios crucially relies on the fact that the two Majorana bound states have distinct k -space structures. We develop analytical models that clearly explain the microscopic origin of the predicted behavior.

Application of the N-quantum approximation to the proton radius problem

NASA Astrophysics Data System (ADS)

Cowen, Steven

This thesis is organized into three parts: 1. Introduction and bound state calculations of electronic and muonic hydrogen, 2. Bound states in motion, and 3.Treatment of soft photons. In the first part, we apply the N-Quantum Approximation (NQA) to electronic and muonic hydrogen and search for any new corrections to energy levels that could account for the 0.31 meV discrepancy of the proton radius problem. We derive a bound state equation and compare our numerical solutions and wave functions to those of the Dirac equation. We find NQA Lamb shift diagrams and calculate the associated energy shift contributions. We do not find any new corrections large enough to account for the discrepancy. In part 2, we discuss the effects of motion on bound states using the NQA. We find classical Lorentz contraction of the lowest order NQA wave function. Finally, in part 3, we develop a clothing transformation for interacting fields in order to produce the correct asymptotic limits. We find the clothing eliminates a trilinear interacting Hamiltonian term and produces a quadrilinear soft photon interaction term.

Calculating Transition Energy Barriers and Characterizing Activation States for Steps of Fusion.

PubMed

Ryham, Rolf J; Klotz, Thomas S; Yao, Lihan; Cohen, Fredric S

2016-03-08

We use continuum mechanics to calculate an entire least energy pathway of membrane fusion, from stalk formation, to pore creation, and through fusion pore enlargement. The model assumes that each structure in the pathway is axially symmetric. The static continuum stalk structure agrees quantitatively with experimental stalk architecture. Calculations show that in a stalk, the distal monolayer is stretched and the stored stretching energy is significantly less than the tilt energy of an unstretched distal monolayer. The string method is used to determine the energy of the transition barriers that separate intermediate states and the dynamics of two bilayers as they pass through them. Hemifusion requires a small amount of energy independently of lipid composition, while direct transition from a stalk to a fusion pore without a hemifusion intermediate is highly improbable. Hemifusion diaphragm expansion is spontaneous for distal monolayers containing at least two lipid components, given sufficiently negative diaphragm spontaneous curvature. Conversely, diaphragms formed from single-component distal monolayers do not expand without the continual injection of energy. We identify a diaphragm radius, below which central pore expansion is spontaneous. For larger diaphragms, prior studies have shown that pore expansion is not axisymmetric, and here our calculations supply an upper bound for the energy of the barrier against pore formation. The major energy-requiring deformations in the steps of fusion are: widening of a hydrophobic fissure in bilayers for stalk formation, splay within the expanding hemifusion diaphragm, and fissure widening initiating pore formation in a hemifusion diaphragm. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Bounds on the cross-correlation functions of state m-sequences

NASA Astrophysics Data System (ADS)

Woodcock, C. F.; Davies, Phillip A.; Shaar, Ahmed A.

1987-03-01

Lower and upper bounds on the peaks of the periodic Hamming cross-correlation function for state m-sequences, which are often used in frequency-hopped spread-spectrum systems, are derived. The state position mapped (SPM) sequences of the state m-sequences are described. The use of SPM sequences for OR-channel code division multiplexing is studied. The relation between the Hamming cross-correlation function and the correlation function of SPM sequence is examined. Numerical results which support the theoretical data are presented.

Absence of residual structure in the intrinsically disordered regulatory protein CP12 in its reduced state

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

Launay, Hélène; Barré, Patrick; Puppo, Carine

2016-08-12

The redox switch protein CP12 is a key player of the regulation of the Benson–Calvin cycle. Its oxidation state is controlled by the formation/dissociation of two intramolecular disulphide bridges during the day/night cycle. CP12 was known to be globally intrinsically disordered on a large scale in its reduced state, while being partly ordered in the oxidised state. By combining Nuclear Magnetic Resonance and Small Angle X-ray Scattering experiments, we showed that, contrary to secondary structure or disorder predictions, reduced CP12 is fully disordered, with no transient or local residual structure likely to be precursor of the structures identified in themore » oxidised active state and/or in the bound state with GAPDH or PRK. These results highlight the diversity of the mechanisms of regulation of conditionally disordered redox switches, and question the stability of oxidised CP12 scaffold. - Highlights: • CP12 is predicted to form two helices in its N-terminal sequence. • Reduced CP12 is disordered as a random coil according to SAXS. • Limited or no transient structures are observed in reduced CP12 by NMR.« less

Photoassociation of cold (RbCs)2 tetramers in the ground electronic state

NASA Astrophysics Data System (ADS)

Gacesa, Marko; Côté, Robin

2017-04-01

We theoretically investigate prospects for photoassociative formation of cold (RbCs)2 tetramers from a pair of ultracold RbCs molecules. The long-range region of the potential energy surface (PES) of the lowest electronic state of (RbCs)2 can be affected by orienting both RbCs molecules by an external electric field. In fact, we find a long-range barrier that supports long-range shelf states for relative angles between the dimers' internuclear axes smaller than about 20°. We show that these shelf states can be populated by spontaneous decay from the first excited electronic state which can be efficiently populated by photoassociation from the scattering continuum at ultracold temperatures. The vibrationally excited ground-state tetramer molecules formed this way have sufficiently long lifetimes to allow experimental detection. Moreover, for the relative angles between the dimers close to 20°, the proposed approach may result in production of deeply bound tetramers. Partially supported by the NASA Postdoctoral Program at the NASA Ames Research Center, administered by USRA and the MURI US Army Research Office Grant No. W911NF-14-1-0378 (MG), and by the PIF program of the National Science Foundation Grant No. PHY-141556.

RNA binding to APOBEC3G induces the disassembly of functional deaminase complexes by displacing single-stranded DNA substrates

PubMed Central

Polevoda, Bogdan; McDougall, William M.; Tun, Bradley N.; Cheung, Michael; Salter, Jason D.; Friedman, Alan E.; Smith, Harold C.

2015-01-01

APOBEC3G (A3G) DNA deaminase activity requires a holoenzyme complex whose assembly on nascent viral reverse transcripts initiates with A3G dimers binding to ssDNA followed by formation of higher-order A3G homo oligomers. Catalytic activity is inhibited when A3G binds to RNA. Our prior studies suggested that RNA inhibited A3G binding to ssDNA. In this report, near equilibrium binding and gel shift analyses showed that A3G assembly and disassembly on ssDNA was an ordered process involving A3G dimers and multimers thereof. Although, fluorescence anisotropy showed that A3G had similar nanomolar affinity for RNA and ssDNA, RNA stochastically dissociated A3G dimers and higher-order oligomers from ssDNA, suggesting a different modality for RNA binding. Mass spectrometry mapping of A3G peptides cross-linked to nucleic acid suggested ssDNA only bound to three peptides, amino acids (aa) 181–194 in the N-terminus and aa 314–320 and 345–374 in the C-terminus that were part of a continuous exposed surface. RNA bound to these peptides and uniquely associated with three additional peptides in the N- terminus, aa 15–29, 41–52 and 83–99, that formed a continuous surface area adjacent to the ssDNA binding surface. The data predict a mechanistic model of RNA inhibition of ssDNA binding to A3G in which competitive and allosteric interactions determine RNA-bound versus ssDNA-bound conformational states. PMID:26424853

On the relation between Marcus theory and ultrafast spectroscopy of solvation kinetics

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

Roy, Santanu; Galib, Mirza; Schenter, Gregory K.

The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus’ philosophy of electron transfer, here we provide a new perspective of ultrafast solvent exchange mechanism around ions measurable by two-dimensional infrared (2DIR) spectroscopy. In this theory, solvent rearrangement drives an ion-bound water to an activated state of higher coordination number, triggering ion-water separation that leads to the solvent-bound state of the water molecule. This ion-bound to solvent-bound transition rate for a BF 4 --water system is then computed using ab initio molecular dynamics and Marcus theory, and is foundmore » to be in excellent agreement with the 2DIR measurement.« less

On the relation between Marcus theory and ultrafast spectroscopy of solvation kinetics

DOE PAGES

Roy, Santanu; Galib, Mirza; Schenter, Gregory K.; ...

2017-12-24

The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus’ philosophy of electron transfer, here we provide a new perspective of ultrafast solvent exchange mechanism around ions measurable by two-dimensional infrared (2DIR) spectroscopy. In this theory, solvent rearrangement drives an ion-bound water to an activated state of higher coordination number, triggering ion-water separation that leads to the solvent-bound state of the water molecule. This ion-bound to solvent-bound transition rate for a BF 4 --water system is then computed using ab initio molecular dynamics and Marcus theory, and is foundmore » to be in excellent agreement with the 2DIR measurement.« less

On the relation between Marcus theory and ultrafast spectroscopy of solvation kinetics

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

Roy, Santanu; Galib, Mirza; Schenter, Gregory K.

The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus’ philosophy of electron transfer, we provide a new perspective of ultrafast solvent exchange mechanism around ions measurable by two-dimensional infrared (2DIR) spectroscopy. In this theory, solvent rearrangement drives an ion-bound water to an activated state of higher coordination number, triggering ion-water separation that leads to the solvent-bound state of the water molecule. This ion-bound to solvent-bound transition rate for a BF4- water system is computed using ab initio molecular dynamics and Marcus theory, and is found to be inmore » excellent agreement with the 2DIR measurement.« less

Bell-correlated activable bound entanglement in multiqubit systems

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

Bandyopadhyay, Somshubhro; Chattopadhyay, Indrani; Roychowdhury, Vwani

2005-06-15

We show that the Hilbert space of even number ({>=}4) of qubits can always be decomposed as a direct sum of four orthogonal subspaces such that the normalized projectors onto the subspaces are activable bound entangled (ABE) states. These states also show a surprising recursive relation in the sense that the states belonging to 2N+2 qubits are Bell correlated to the states of 2N qubits; hence, we refer to these states as Bell-correlated ABE (BCABE) states. We also study the properties of noisy BCABE states and show that they are very similar to that of two qubit Bell-diagonal states.

An ion mobility-mass spectrometry investigation of monocyte chemoattractant protein-1

NASA Astrophysics Data System (ADS)

Schenauer, Matthew R.; Leary, Julie A.

2009-10-01

In the present article we describe the gas-phase dissociation behavior of the dimeric form of monocyte chemoattractant protein-1 (MCP-1) using quadrupole-traveling wave ion mobility spectrometry-time of flight mass spectrometry (q-TWIMS-TOF MS) (Waters Synapt(TM)). Through investigation of the 9+ charge state of the dimer, we were able to monitor dissociation product ion (monomer) formation as a function of activation energy. Using ion mobility, we were able to observe precursor ion structural changes occurring throughout the activation process. Arrival time distributions (ATDs) for the 5+ monomeric MCP-1 product ions, derived from the gas-phase dissociation of the 9+ dimer, were then compared with ATDs obtained for the 5+ MCP-1 monomer isolated directly from solution. The results show that the dissociated monomer is as compact as the monomer arising from solution, regardless of the trap collision energy (CE) used in the dissociation. The solution-derived monomer, when collisionally activated, also resists significant unfolding within measure. Finally, we compared the collisional activation data for the MCP-1 dimer with an MCP-1 dimer non-covalently bound to a single molecule of the semi-synthetic glycosaminoglycan (GAG) analog Arixtra(TM); the latter a therapeutic anti-thrombin III-activating pentasaccharide. We observed that while dimeric MCP-1 dissociated at relatively low trap CEs, the Arixtra-bound dimer required much higher energies, which also induced covalent bond cleavage in the bound Arixtra molecule. Both the free and Arixtra-bound dimers became less compact and exhibited longer arrival times with increasing trap CEs, albeit the Arixtra-bound complex at slightly higher energies. That both dimers shifted to longer arrival times with increasing activation energy, while the dissociated MCP-1 monomers remained compact, suggests that the longer arrival times of the Arixtra-free and Arixtra-bound dimers may represent a partial breach of non-covalent interactions between the associated MCP-1 monomers, rather than extensive unfolding of individual subunits. The fact that Arixtra preferentially binds MCP-1 dimers and prevents dimer dissociation at comparable activation energies to the Arixtra-free dimer, may suggest that the drug interacts across the two monomers, thereby inhibiting their dissociation.

Utilizing tagged paramagnetic shift reagents to monitor protein dynamics by NMR.

PubMed

Ye, Libin; Van Eps, Ned; Li, Xiang; Ernst, Oliver P; Prosser, R Scott

2017-11-01

Calmodulin is a ubiquitous calcium sensor protein, known to serve as a critical interaction hub with a wide range of signaling partners. While the holo form of calmodulin (CaM-4Ca 2+ ) has a well-defined ground state structure, it has been shown to undergo exchange, on a millisecond timescale, to a conformation resembling that of the peptide bound state. Tagged paramagnetic relaxation agents have been previously used to identify long-range dipolar interactions through relaxation effects on nuclear spins of interest. In the case of calmodulin, this lead to the determination of the relative orientation of the N- and C-terminal domains and the presence of a weakly populated peptide bound like state. Here, we make use of pseudocontact shifts from a tagged paramagnetic shift reagent which allows us to define minor states both in 13 C and 15 N NMR spectra and through 13 C- and 15 N-edited 1 H-CPMG relaxation dispersion measurements. This is validated by pulsed EPR (DEER) spectroscopy which reveals an ensemble consisting of a compact peptide-bound like conformer, an intermediate peptide-bound like conformer, and a (dumbbell-like) extended ground state conformer of CaM-4Ca 2+ , where addition of the MLCK peptide increases the population of the peptide-bound conformers. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman. Copyright © 2017 Elsevier B.V. All rights reserved.

The interstellar formation and spectra of the noble gas, proton-bound HeHHe+, HeHNe+ and HeHAr+ complexes

NASA Astrophysics Data System (ADS)

Stephan, Cody J.; Fortenberry, Ryan C.

2017-07-01

The sheer interstellar abundance of helium makes any bound molecules or complexes containing it of potential interest for astrophysical observation. This work utilizes high-level and trusted quantum chemical techniques to predict the rotational, vibrational and rovibrational traits of HeHHe+, HeHNe+ and HeHAr+. The first two are shown to be strongly bound, while HeHAr+ is shown to be more of a van der Waals complex of argonium with a helium atom. In any case, the formation of HeHHe+ through reactions of HeH+ with HeH3+ is exothermic. HeHHe+ exhibits the quintessentially bright proton-shuttle motion present in all proton-bound complexes in the 7.4 micron range making it a possible target for telescopic observation at the mid-/far-Infrared crossover point and a possible tracer for the as-of-yet unobserved helium hydride cation. Furthermore, a similar mode in HeHNe+ can be observed to the blue of this close to 6.9 microns. The brightest mode of HeHAr+ is dimmed due the reduced interaction of the helium atom with the central proton, but this fundamental frequency can be found slightly to the red of the Ar-H stretch in the astrophysically detected argonium cation.

Hierarchical Cluster Formation in Concentrated Monoclonal Antibody Formulations

NASA Astrophysics Data System (ADS)

Godfrin, P. Douglas; Zarzar, Jonathan; Zarraga, Isidro Dan; Porcar, Lionel; Falus, Peter; Wagner, Norman; Liu, Yun

Reversible cluster formation has been identified as an underlying cause of large solution viscosities observed in some concentrated monoclonal antibody (mAb) formulations. As high solution viscosity prevents the use of subcutaneous injection as a delivery method for some mAbs, a fundamental understanding of the interactions responsible for high viscosities in concentrated mAb solutions is of significant relevance to mAb applications in human health care as well as of intellectual interest. Here, we present a detailed investigation of a well-studied IgG1 based mAb to relate the short time dynamics and microstructure to significant viscosity changes over a range of pharmaceutically relevant physiochemical conditions. Using a combination of experimental techniques, it is found that upon adding Na2SO4, these antibodies dimerize in solution. Proteins form strongly bounded reversible dimers at dilute concentrations that, when concentrated, interact with each other to form loosely bounded, large, transient clusters. The combined effect of forming strongly bounded dimers and a large transient network is a significant increase in the solution viscosity. Strongly bounded, reversible dimers may exist in many IgG1 based mAb systems such that these results contribute to a more comprehensive understanding of the physical mechanisms producing high viscosities in concentrated protein solutions.

Bound Magnon Dominance of the Magnetic Susceptibility of the One-Dimensional Heisenberg Spin One-Half Ferromagnet Cyclohexylammonium Trichlorocuprate

NASA Astrophysics Data System (ADS)

Haines, Donald Noble

1987-09-01

This study is an experimental investigation of the differential magnetic susceptibility of the spin one -half, one-dimensional, Ising-Heisenberg ferromagnet (S = 1over 2,1d,HIF). Recent theoretical work predicts the existence of magnon bound states in this model system, and that these bound spin wave states dominate its thermodynamic properties. Further, the theories indicate that classical linearized spin wave theory fails completely in such systems, and may also be intrinsically incorrect in certain higher dimensional systems. The purpose of this research is to confirm the existence of bound magnons in the S = 1over 2,1d,HIF for the nearly Heisenberg case, and demonstrate the dominance of the bound states over the spin wave states in determining thermodynamic behavior. A preliminary numerical study was performed to determine the ranges of magnetic field and temperature at which bound magnons might be expected to make a significant contribution to the magnetic susceptibility and specific heat of the S = 1over 2,1d,HIF. It was found that bound magnons dominate at low and high fields, and spin waves dominate at intermediate fields. For anisotropies less than 2% bound magnons dominate the low temperature regime for all fields. To test the theoretical predictions cyclohexylammonium trichlorocuprate(II) (CHAC) was chosen as a model S = 1over 2,1d,HIF compound for experimental study. The differential susceptibility of a powder sample of CHAC was measured as a function of temperature in fields of 0, 1, 2, and 3T. The temperature range for these studies was 4.2K to 40K. Susceptibility measurements were performed using an ac mutual inductance bridge which employs a SQUID (Superconducting Quantum Interference Device) as a null detector. The design, calibration, and operation of this instrument are described. Data from the experiments compare favorably with the theoretical predictions, confirming the existence of bound magnons in the nearly Heisenberg S = 1over 2,1d,HIF. Further, the experimental results clearly show that bound magnons are the dominant excitation determining the susceptibility for all fields and temperatures studied. Spin wave theory cannot describe the data for any values of the adjustable parameters.

Decay dynamics of nascent acetonitrile and nitromethane dipole-bound anions produced by intracluster charge-transfer

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

Yandell, Margaret A.; King, Sarah B.; Neumark, Daniel M., E-mail: dneumark@berkeley.edu

2014-05-14

Decay dynamics of nascent dipole bound states of acetonitrile and nitromethane are examined using time-resolved photoelectron imaging of iodide-acetonitrile (I{sup −}·CH{sub 3}CN) and iodide-nitromethane (I{sup −}·CH{sub 3}NO{sub 2}) complexes. Dipole-bound anions are created by UV-initiated electron transfer to the molecule of interest from the associated iodide ion at energies just below the vertical detachment energy of the halide-molecule complex. The acetonitrile anion is observed to decay biexponentially with time constants in the range of 4–900 ps. In contrast, the dipole bound state of nitromethane decays rapidly over 400 fs to form the valence bound anion. The nitromethane valence anion speciesmore » then decays biexponentially with time constants of 2 ps and 1200 ps. The biexponential decay dynamics in acetonitrile are interpreted as iodine atom loss and autodetachment from the excited dipole-bound anion, followed by slower autodetachment of the relaxed metastable ion, while the dynamics of the nitromethane system suggest that a dipole-bound anion to valence anion transition proceeds via intramolecular vibrational energy redistribution to nitro group modes in the vicinity of the iodine atom.« less

Decay dynamics of nascent acetonitrile and nitromethane dipole-bound anions produced by intracluster charge-transfer.

PubMed

Yandell, Margaret A; King, Sarah B; Neumark, Daniel M

2014-05-14

Decay dynamics of nascent dipole bound states of acetonitrile and nitromethane are examined using time-resolved photoelectron imaging of iodide-acetonitrile (I(-)·CH3CN) and iodide-nitromethane (I(-)·CH3NO2) complexes. Dipole-bound anions are created by UV-initiated electron transfer to the molecule of interest from the associated iodide ion at energies just below the vertical detachment energy of the halide-molecule complex. The acetonitrile anion is observed to decay biexponentially with time constants in the range of 4-900 ps. In contrast, the dipole bound state of nitromethane decays rapidly over 400 fs to form the valence bound anion. The nitromethane valence anion species then decays biexponentially with time constants of 2 ps and 1200 ps. The biexponential decay dynamics in acetonitrile are interpreted as iodine atom loss and autodetachment from the excited dipole-bound anion, followed by slower autodetachment of the relaxed metastable ion, while the dynamics of the nitromethane system suggest that a dipole-bound anion to valence anion transition proceeds via intramolecular vibrational energy redistribution to nitro group modes in the vicinity of the iodine atom.

Structure of Mandelate Racemase with Bound Intermediate Analogues Benzohydroxamate and Cupferron†

PubMed Central

Lietzan, Adam D.; Nagar, Mitesh; Pellmann, Elise A.; Bourque, Jennifer R.; Bearne, Stephen L.; St Maurice, Martin

2012-01-01

Mandelate racemase (MR, EC 5.1.2.2) from Pseudomonas putida catalyzes the Mg2+-dependent interconversion of the enantiomers of mandelate, stabilizing the altered substrate in the transition state by 26 kcal/mol relative to the substrate in the ground state. To understand the origins of this binding discrimination, we solved the X-ray crystal structures of wild-type MR complexed with two analogues of the putative aci-carboxylate intermediate, benzohydroxamate and cupferron, to 2.2-Å resolution. Benzohydroxamate is shown to be a reasonable mimic of the transition state/intermediate since its binding affinity to 21 MR variants correlates well with changes in the free energy of transition state stabilization afforded by these variants. Both benzohydroxamate and cupferron chelate the active site divalent metal ion and are bound in a conformation with the phenyl ring coplanar with the hydroxamate and diazeniumdiolate moieties, respectively. Structural overlays of MR complexed with benzohydroxamate, cupferron, and the ground state analogue (S)-atrolacatate reveal that the para-carbon of the substrate phenyl ring moves by 0.8–1.2 Å between the ground state and intermediate state, consistent with the proposal that the phenyl ring moves during MR catalysis while the polar groups remain relatively fixed. Although the overall protein structure of MR with bound intermediate analogues is very similar to MR with bound (S)-atrolactate, the intermediate-Mg2+ distance shortens, suggesting a tighter complex with the catalytic Mg2+. In addition, Tyr 54 moves nearer to the phenyl ring of the bound intermediate analogues, contributing to an overall constriction of the active site cavity. However, site-directed mutagenesis experiments revealed that the role of Tyr 54 in MR catalysis is relatively minor, suggesting that alterations in enzyme structure that contribute to discrimination between the altered substrate in the transition state and the ground state by this proficient enzyme are extremely subtle. PMID:22264153

Molecular alignment effect on the photoassociation process via a pump-dump scheme

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

Wang, Bin-Bin; Han, Yong-Chang, E-mail: ychan@dlut.edu.cn; Cong, Shu-Lin

The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na{sub 2}) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X{sup 1}Σ{sup +}) is associated into the molecule in the bound states of the excited state (A{sup 1}Σ{sup +}) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found thatmore » the pump process can induce a superposition of the rovibrational levels |v, j〉 on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.« less