WorldWideScience

Sample records for atomic conformational transition

  1. Quantifying macromolecular conformational transition pathways

    Science.gov (United States)

    Seyler, Sean; Kumar, Avishek; Thorpe, Michael; Beckstein, Oliver

    2015-03-01

    Diverse classes of proteins function through large-scale conformational changes that are challenging for computer simulations. A range of fast path-sampling techniques have been used to generate transitions, but it has been difficult to compare paths from (and assess the relative strengths of) different methods. We introduce a comprehensive method (pathway similarity analysis, PSA) for quantitatively characterizing and comparing macromolecular pathways. The Hausdorff and Fréchet metrics (known from computational geometry) are used to quantify the degree of similarity between polygonal curves in configuration space. A strength of PSA is its use of the full information available from the 3 N-dimensional configuration space trajectory without requiring additional specific knowledge about the system. We compare a sample of eleven different methods for the closed-to-open transitions of the apo enzyme adenylate kinase (AdK) and also apply PSA to an ensemble of 400 AdK trajectories produced by dynamic importance sampling MD and the Geometrical Pathways algorithm. We discuss the method's potential to enhance our understanding of transition path sampling methods, validate them, and help guide future research toward deeper physical insights into conformational transitions.

  2. Transition probabilities for atoms

    International Nuclear Information System (INIS)

    Current status of advanced theoretical methods for transition probabilities for atoms and ions is discussed. An experiment on the f values of the resonance transitions of the Kr and Xe isoelectronic sequences is suggested as a test for the theoretical methods

  3. Atomic cranks and levers control sugar ring conformations

    International Nuclear Information System (INIS)

    In this paper we review the conformational analysis of sugar rings placed under tension during mechanical manipulations of single polysaccharide molecules with the atomic force microscope and during steered molecular dynamics simulations. We examine the role of various chemical bonds and linkages between sugar rings in inhibiting or promoting their conformational transitions by means of external forces. Small differences in the orientation of one chemical bond on the sugar ring can produce significantly different mechanical properties at the polymer level as exemplified by two polysaccharides: cellulose, composed of β-1→4-linked D-glucose, and amylose, composed of α-1→4-linked D-glucose. In contrast to β-glucose rings, which are mechanically stable and produce simple entropic elasticity of the chain, α-glucose rings flip under tension from their chair to a boat-like structure and these transitions produce deviations of amylose elasticity from the freely jointed chain model. We also examine the deformation of two mechanically complementary 1→6-linked polysaccharides: pustulan, a β-1→6-linked glucan, and dextran, a α-1→6-linked glucan. Forced rotations about the C5-C6 bonds govern the elasticity of pustulan, and complex conformational transitions that involve simultaneous C5-C6 rotations and chair-boat transitions govern the elasticity of dextran. Finally, we discuss the likelihood of various conformational transitions in sugar rings in biological settings and speculate on their significance

  4. Nuclear effects in atomic transitions

    CERN Document Server

    Pálffy, Adriana

    2011-01-01

    Atomic electrons are sensitive to the properties of the nucleus they are bound to, such as nuclear mass, charge distribution, spin, magnetization distribution, or even excited level scheme. These nuclear parameters are reflected in the atomic transition energies. A very precise determination of atomic spectra may thus reveal information about the nucleus, otherwise hardly accessible via nuclear physics experiments. This work reviews theoretical and experimental aspects of the nuclear effects that can be identified in atomic structure data. An introduction to the theory of isotope shifts and hyperfine splitting of atomic spectra is given, together with an overview of the typical experimental techniques used in high-precision atomic spectroscopy. More exotic effects at the borderline between atomic and nuclear physics, such as parity violation in atomic transitions due to the weak interaction, or nuclear polarization and nuclear excitation by electron capture, are also addressed.

  5. Nuclear effects in atomic transitions

    OpenAIRE

    Pálffy, Adriana

    2011-01-01

    Atomic electrons are sensitive to the properties of the nucleus they are bound to, such as nuclear mass, charge distribution, spin, magnetization distribution, or even excited level scheme. These nuclear parameters are reflected in the atomic transition energies. A very precise determination of atomic spectra may thus reveal information about the nucleus, otherwise hardly accessible via nuclear physics experiments. This work reviews theoretical and experimental aspects of the nuclear effects ...

  6. Conformational transitions of a weak polyampholyte

    KAUST Repository

    Narayanan Nair, Arun Kumar

    2014-10-07

    Using grand canonical Monte Carlo simulations of a flexible polyelectrolyte where the charges are in contact with a reservoir of constant chemical potential given by the solution pH, we study the behavior of weak polyelectrolytes in poor and good solvent conditions for polymer backbone. We address the titration behavior and conformational properties of a flexible diblock polyampholyte chain formed of two oppositely charged weak polyelectrolyte blocks, each containing equal number of identical monomers. The change of solution pH induces charge asymmetry in a diblock polyampholyte. For diblock polyampholyte chains in poor solvents, we demonstrate that a discontinuous transition between extended (tadpole) and collapsed (globular) conformational states is attainable by varying the solution pH. The double-minima structure in the probability distribution of the free energy provides direct evidence for the first-order like nature of this transition. At the isoelectric point electrostatically driven coil-globule transition of diblock polyampholytes in good solvents is found to consist of different regimes identified with increasing electrostatic interaction strength. At pH values above or below the isoelectric point diblock chains are found to have polyelectrolyte-like behavior due to repulsion between uncompensated charges along the chain.

  7. Polarization effects in atomic transitions

    International Nuclear Information System (INIS)

    In this review an attempt is made to provide a unified description of various types of atomic core polarization effects in the free-free, free-bound and bound-bound transitions of charged particles in the field of a multielectron atom. For all types of transitions, both classical and quantum models are used for describing the scattering and energy-re-emission of a particle interacting with the atomic core. Experimental and theoretical results are given for the oscillator strengths of atoms and multiply charged ions; polarization phenomena associated with the photoeffect; a new polarization recombination channel; and the Bremsstrahlung of electrons and relativistic and heavy particles on complex atoms and ions

  8. Theoretical Studies of Atomic Transitions

    International Nuclear Information System (INIS)

    Atomic structure calculations were performed for properties such as energy levels, binding energies, transition probabilities, lifetimes, hyperfine structure, and isotope shifts. Accurate computational procedures were devised so that properties could be predicted even when they could not be obtained from experiment, and to assist in the identification of observed data. The method used was the multiconfiguration Hartree-Fock (MCHF) method, optionally corrected for relativistic effects in the Breit-Pauli approximation. Fully relativistic Dirac-Fock calculations also were performed using the GRASP code A database of energy levels, lifetimes, and transition probabilities was designed and implemented and, at present, includes many results for Be-like to Ar-like

  9. Transition properties of potassium atom

    CERN Document Server

    Nandy, D K; Shah, B P; Sahoo, B K

    2012-01-01

    We report here oscillator strengths, transition rates, branching ratios and lifetimes due to allowed transitions in potassium (K) atom. We evaluate electric dipole (E1) amplitudes using an all order relativistic many-body perturbation method. The obtained results are compared with previously available experimental and theoretical studies. Using the E1 matrix elements mentioned above and estimated from the lifetimes of the 4P states, we determine precise values of static and dynamic polarizabilities for the first five low-lying states in the considered atom. The static polarizabilities of the ground and 4P states in the present work are more precise than the available measurements in these states. Only the present work employs relativistic theory to evaluate polarizabilities in the 3D states for which no experimental results are known to compare with. We also reexamine "magic wavelengths" for the $4P_{1/2} \\rightarrow 4S$ and $4P_{3/2} \\rightarrow 4S$ transitions due to the linearly polarized light which are u...

  10. Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics.

    Science.gov (United States)

    Kulczycka-Mierzejewska, Katarzyna; Trylska, Joanna; Sadlej, Joanna

    2016-01-01

    Molecular dynamics (MD) simulations allow determining internal flexibility of molecules at atomic level. Using ab initio Born-Oppenheimer molecular dynamics (BOMD), one can simulate in a reasonable time frame small systems with hundreds of atoms, usually in vacuum. With quantum mechanics/molecular mechanics (QM/MM) or full-atom molecular dynamics (FAMD), the influence of the environment can also be simulated. Here, we compare three types of MD calculations: ab initio BOMD, hybrid QM/MM, and classical FAMD. As a model system, we use a small antibiotic molecule, clindamycin, which is one of the lincosamide antibiotics. Clindamycin acquires two energetically stable forms and we investigated the transition between these two experimentally known conformers. We performed 60-ps BOMD simulations in vacuum, 50-ps QM/MM, and 100-ns FAMD in explicit water. The transition between two antibiotic conformers was observed using both BOMD and FAMD methods but was not noted in the QM/MM simulations. PMID:26733483

  11. An atom laser based on Raman transitions

    CERN Document Server

    Moy, G M; Savage, C M

    1996-01-01

    In this paper we present an atom laser scheme using a Raman transition for the output coupling of atoms. A beam of thermal atoms (bosons) in a metastable atomic state |1> are pumped into a multimode atomic cavity. This cavity is coupled through spontaneous emission to a single mode of another cavity for the ground atomic state, |2>. Above a certain threshold pumping rate a large number of atoms, N2, builds up in this single quantum state and transitions to the ground state of the cavity become enhanced by a factor (N2+1). Atoms in this state are then coupled to the outside of the cavity with a Raman transition. This changes the internal state of the atom and imparts a momentum kick, allowing the atoms to leave the system.

  12. Atomic inner-shell transitions

    Science.gov (United States)

    Crasemann, B.; Chen, M. H.; Mark, H.

    1984-01-01

    Atomic inner-shell processes have quite different characteristics, in several important aspects, from processes in the optical regime. Energies are large, e.g., the 1s binding energy reaches 100 keV at Z = 87; relativistic and quantum-electrodynamic effects therefore are strong. Radiationless transitions vastly dominate over photon emission in most cases. Isolated inner-shell vacancies have pronounced single-particle character, with correlations generally contributing only approximately 1 eV to the 1s and 2p binding energies; the structure of such systems is thus well tractable by independent-particle self-consistent-field atomic models. For systems containing multiple deep inner-shell vacancies, or for highly stripped ions, the importance of relativistic intermediate coupling and configuration interaction becomes pronounced. Cancellation of the Coulomb interaction can lead to strong manifestations of the Breit interaction in such phenomena as multiplet splitting and hypersatellite X-ray shifts. Unique opportunities arise for the test of theory.

  13. Conformational Transition of Poly (Acrylic Acid) Detected by Microcantilever Sensing

    Institute of Scientific and Technical Information of China (English)

    LI Kai; LIU Hong; ZHANG Qing-Chuan; XUE Chang-Guo; WU Xiao-Ping

    2007-01-01

    Poly (acrylic acid) (PAA) chains are grafted on one side of a microcantilever by the self-assembled method and the deflections of the microcantilever are detected as a function of medium pH from 3 to 11. It is found that when the pH varies, the microcantilever deflects because of the changing surface stress. By analysing the electrostatic repulsive effect, the surface stress change is related to the conformation transition of PAA from a collapse state to a swelling state. This method offers the interaction information among the polymer chains during the conformational transition and affords an alternative way to study conformational change of polymers.

  14. Conformational transition in signal transduction: metastable states and transition pathways in the activation of a signaling protein.

    Science.gov (United States)

    Banerjee, Rahul; Yan, Honggao; Cukier, Robert I

    2015-06-01

    Signal transduction is of vital importance to the growth and adaptation of living organisms. The key to understand mechanisms of biological signal transduction is elucidation of the conformational dynamics of its signaling proteins, as the activation of a signaling protein is fundamentally a process of conformational transition from an inactive to an active state. A predominant form of signal transduction for bacterial sensing of environmental changes in the wild or inside their hosts is a variety of two-component systems, in which the conformational transition of a response regulator (RR) from an inactive to an active state initiates responses to the environmental changes. Here, RR activation has been investigated using RR468 as a model system by extensive unbiased all-atom molecular dynamics (MD) simulations in explicit solvent, starting from snapshots along a targeted MD trajectory that covers the conformational transition. Markov state modeling, transition path theory, and geometric analyses of the wealth of the MD data have provided a comprehensive description of the RR activation. It involves a network of metastable states, with one metastable state essentially the same as the inactive state and another very similar to the active state that are connected via a small set of intermediates. Five major pathways account for >75% of the fluxes of the conformational transition from the inactive to the active-like state. The thermodynamic stability of the states and the activation barriers between states are found, to identify rate-limiting steps. The conformal transition is initiated predominantly by movements of the β3α3 loop, followed by movements of the β4α4-loop and neighboring α4 helix region, and capped by additional movements of the β3α3 loop. A number of transient hydrophobic and hydrogen bond interactions are revealed, and they may be important for the conformational transition. PMID:25945797

  15. Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

    Science.gov (United States)

    Harada, Ryuhei; Takano, Yu; Shigeta, Yasuteru

    2014-03-01

    A powerful conformational sampling method for accelerating structural transitions of proteins, "Fluctuation Flooding Method (FFM)," is proposed. In FFM, cycles of the following steps enhance the transitions: (i) extractions of largely fluctuating snapshots along anisotropic modes obtained from trajectories of multiple independent molecular dynamics (MD) simulations and (ii) conformational re-sampling of the snapshots via re-generations of initial velocities when re-starting MD simulations. In an application to bacteriophage T4 lysozyme, FFM successfully accelerated the open-closed transition with the 6 ns simulation starting solely from the open state, although the 1-μs canonical MD simulation failed to sample such a rare event.

  16. Quantum Hall transitions: An exact theory based on conformal restriction

    OpenAIRE

    Bettelheim, E.; Gruzberg, I. A.; Ludwig, A. W. W.

    2012-01-01

    We revisit the problem of the plateau transition in the integer quantum Hall effect. Here we develop an analytical approach for this transition, based on the theory of conformal restriction. This is a mathematical theory that was recently developed within the context of the Schramm-Loewner evolution which describes the stochastic geometry of fractal curves and other stochastic geometrical fractal objects in 2D space. Observables elucidating the connection with the plateau transition include t...

  17. Radiative lifetimes and atomic transition probabilities

    International Nuclear Information System (INIS)

    Radiative lifetimes and atomic transition probabilities have been measured for over 35 neutral and singly ionized species in the Wisconsin Atomic Transition Probabilities (WATP) Program since it began in 1980. Radiative lifetimes are measured using time-resolved laser-induced fluorescence of a slow atomic/ionic beam. These lifetimes are combined with branching fractions to yield absolute atomic transition probabilities for neutral and singly ionized species. The branching fractions are determined from emission spectra recorded using the 1.0 m Fourier-transform spectrometer at the National Solar Observatory. The current focus of the WATP Program is on the rare-earth elements, in particular Tm, Dy, and Ho

  18. Conformational transitions of a semiflexible polymer in nematic solvents

    OpenAIRE

    Matsuyama, Akihiko

    2002-01-01

    Conformations of a single semiflexible polymer chain dissolved in a low molecular weight liquid crystalline solvents (nematogens) are examined by using a mean field theory. We takes into account a stiffness and partial orientational ordering of the polymer. As a result of an anisotropic coupling between the polymer and nematogen, we predict a discontinuous (or continuous) phase transition from a condensed-rodlike conformation to a swollen-one of the polymer chain, depending on the stiffness o...

  19. Conformational transitions in random heteropolymer models

    Science.gov (United States)

    Blavatska, Viktoria; Janke, Wolfhard

    2014-01-01

    We study the conformational properties of heteropolymers containing two types of monomers A and B, modeled as self-attracting self-avoiding random walks on a regular lattice. Such a model can describe in particular the sequences of hydrophobic and hydrophilic residues in proteins [K. F. Lau and K. A. Dill, Macromolecules 22, 3986 (1989)] and polyampholytes with oppositely charged groups [Y. Kantor and M. Kardar, Europhys. Lett. 28, 169 (1994)]. Treating the sequences of the two types of monomers as quenched random variables, we provide a systematic analysis of possible generalizations of this model. To this end we apply the pruned-enriched Rosenbluth chain-growth algorithm, which allows us to obtain the phase diagrams of extended and compact states coexistence as function of both the temperature and fraction of A and B monomers along the heteropolymer chain.

  20. Maximum Flux Transition Paths of Conformational Change

    CERN Document Server

    Zhao, Ruijun; Skeel, Robert D

    2009-01-01

    Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective variables chosen so that paths cluster in collective variable space. The computational task becomes that of computing the "center" of such a cluster. A good way to define the center employs the concept of a committor, whose value at a point in collective variable space is the probability that a trajectory at that point will reach B before A. The committor "foliates" the transition region into a collection of isocommittors. The maximum flux transition path is defined as a path that crosses each isocommittor at a point which (locally) has the highest crossing rate of distinct reactive trajectories. (This path is different from that of the MaxFlux method of Huo and Straub.) To make the calculation tractable, three approximations are introduced. It is shown that a maximum flux tra...

  1. General trends of dihedral conformational transitions in a globular protein

    OpenAIRE

    Y. Miao; Baudry, J.; Smith, JC; McCammon, JA

    2016-01-01

    Dihedral conformational transitions are analyzed systematically in a model globular protein, cytochrome P450cam, to examine their structural and chemical dependences through combined conventional molecular dynamics (cMD), accelerated molecular dynamics (aMD) and adaptive biasing force (ABF) simulations. The aMD simulations are performed at two acceleration levels, using dihedral and dual boost, respectively. In comparison with cMD, aMD samples protein dihedral transitions approximately two ti...

  2. Conformational transitions of the neuronal calcium sensor recoverin

    Czech Academy of Sciences Publication Activity Database

    Timr, Štěpán; Magarkar, Aniket; Kohagen, Miriam; Jungwirth, Pavel

    Praha: Ústav organické chemie a biochemie AV ČR, 2016. s. 85. ISBN 978-80-86241-55-5. [Prague Protein Spring Meeting 2016: Proteins and their Design /4./. 05.05.2016-08.05.2016, Praha] Institutional support: RVO:61388963 Keywords : calcium switch * conformational transitions Subject RIV: CF - Physical ; Theoretical Chemistry

  3. Visualisation of xanthan conformation by atomic force microscopy.

    Science.gov (United States)

    Moffat, Jonathan; Morris, Victor J; Al-Assaf, Saphwan; Gunning, A Patrick

    2016-09-01

    Direct visual evidence obtained by atomic force microscopy demonstrates that when xanthan is adsorbed from aqueous solution onto the heterogeneously charged substrate mica, its helical conformation is distorted. Following adsorption it requires annealing for several hours to restore its ordered helical state. Once the helix state reforms, the AFM images obtained showed clear resolution of the periodicity with a value of 4.7nm consistent with the previously predicted models. In addition, the images also reveal evidence that the helix is formed by a double strand, a clarification of an ambiguity of the xanthan ultrastructure that has been outstanding for many years. PMID:27185152

  4. Quantum Hall transitions: An exact theory based on conformal restriction

    Science.gov (United States)

    Bettelheim, E.; Gruzberg, I. A.; Ludwig, A. W. W.

    2012-10-01

    We revisit the problem of the plateau transition in the integer quantum Hall effect. Here we develop an analytical approach for this transition, and for other two-dimensional disordered systems, based on the theory of “conformal restriction.” This is a mathematical theory that was recently developed within the context of the Schramm-Loewner evolution which describes the “stochastic geometry” of fractal curves and other stochastic geometrical fractal objects in two-dimensional space. Observables elucidating the connection with the plateau transition include the so-called point-contact conductances (PCCs) between points on the boundary of the sample, described within the language of the Chalker-Coddington network model for the transition. We show that the disorder-averaged PCCs are characterized by a classical probability distribution for certain geometric objects in the plane (which we call pictures), occurring with positive statistical weights, that satisfy the crucial so-called restriction property with respect to changes in the shape of the sample with absorbing boundaries; physically, these are boundaries connected to ideal leads. At the transition point, these geometrical objects (pictures) become fractals. Upon combining this restriction property with the expected conformal invariance at the transition point, we employ the mathematical theory of “conformal restriction measures” to relate the disorder-averaged PCCs to correlation functions of (Virasoro) primary operators in a conformal field theory (of central charge c=0). We show how this can be used to calculate these functions in a number of geometries with various boundary conditions. Since our results employ only the conformal restriction property, they are equally applicable to a number of other critical disordered electronic systems in two spatial dimensions, including for example the spin quantum Hall effect, the thermal metal phase in symmetry class D, and classical diffusion in two

  5. Continuum ionization transition probabilities of atomic oxygen

    Science.gov (United States)

    Samson, J. A. R.; Petrosky, V. E.

    1974-01-01

    The technique of photoelectron spectroscopy was employed in the investigation. Atomic oxygen was produced in a microwave discharge operating at a power of 40 W and at a pressure of approximately 20 mtorr. The photoelectron spectrum of the oxygen with and without the discharge is shown. The atomic states can be clearly seen. In connection with the measurement of the probability for transitions into the various ionic states, the analyzer collection efficiency was determined as a function of electron energy.

  6. Axion Dark Matter Detection using Atomic Transitions

    CERN Document Server

    Sikivie, P

    2014-01-01

    Dark matter axions may cause transitions between atomic states that differ in energy by an amount equal to the axion mass. Such energy differences are conveniently tuned using the Zeeman effect. It is proposed to search for dark matter axions by cooling a kilogram-sized sample to milliKelvin temperatures and count axion induced transitions using laser techniques. This appears an appropriate approach to axion dark matter detection in the $10^{-4}$ eV mass range.

  7. Atomic transition probabilities of neutral samarium

    International Nuclear Information System (INIS)

    Absolute atomic transition probabilities from a combination of new emission branching fraction measurements using Fourier transform spectrometer data with radiative lifetimes from recent laser induced fluorescence measurements are reported for 299 lines of the first spectrum of samarium (Sm i). Improved values for the upper and lower energy levels of these lines are also reported. Comparisons to published transition probabilities from earlier experiments show satisfactory and good agreement with two of the four published data sets. (paper)

  8. Conformational Transition Pathways in Signaling and Enzyme Catalysis Explored by Computational Methods

    Science.gov (United States)

    Pachov, Dimitar V.

    Biomolecules are dynamic in nature and visit a number of states while performing their biological function. However, understanding how they interconvert between functional substates is a challenging task. In this thesis, we employ enhanced computational strategies to reveal in atomistic resolution transition states and molecular mechanism along conformational pathways of the signaling protein Nitrogen Regulatory Protein C (NtrC) and the enzyme Adenylate Kinase (Adk). Targeted Molecular Dynamics (TMD) simulations and NMR experiments have previously found the active/inactive interconversion of NtrC is stabilized by non-native transient contacts. To find where along the conformational pathway they lie and probe the existence of multiple intermediates, a beyond 8mus-extensive mapping of the conformational landscape was performed by a multitude of straightforward MD simulations relaxed from the biased TMD pathway. A number of metastable states stabilized by local interactions was found to underline the conformational pathway of NtrC. Two spontaneous transitions of the last stage of the active-to-inactive conversion were identified and used in path sampling procedures to generate an ensemble of truly dynamic reactive pathways. The transition state ensemble (TSE) and mechanistic descriptors of this transition were revealed in atomic detail and verified by committor analysis. By analyzing how pressure affects the dynamics and function of two homologous Adk proteins - the P.Profundum Adk surviving at 700atm pressure in the deep sea, and the E. coli Adk that lives at ambient pressures - we indirectly obtained atomic information about the TSE of the large-amplitude rate-limiting conformational opening of the Adk lids. Guided by NMR experiments showing significantly decreased activation volumes of the piezophile compared to its mesophilic counterpart, TMD simulations revealed the formation of an extended hydrogen-bonded water network in the transition state of the piezophile

  9. Protein-segment universe exhibiting transitions at intermediate segment length in conformational subspaces

    Directory of Open Access Journals (Sweden)

    Hirokawa Takatsugu

    2008-08-01

    Full Text Available Abstract Background Many studies have examined rules governing two aspects of protein structures: short segments and proteins' structural domains. Nevertheless, the organization and nature of the conformational space of segments with intermediate length between short segments and domains remain unclear. Conformational spaces of intermediate length segments probably differ from those of short segments. We investigated the identification and characterization of the boundary(s between peptide-like (short segment and protein-like (long segment distributions. We generated ensembles embedded in globular proteins comprising segments 10–50 residues long. We explored the relationships between the conformational distribution of segments and their lengths, and also protein structural classes using principal component analysis based on the intra-segment Cα-Cα atomic distances. Results Our statistical analyses of segment conformations and length revealed critical dual transitions in their conformational distribution with segments derived from all four structural classes. Dual transitions were identified with the intermediate phase between the short segments and domains. Consequently, protein segment universes were categorized. i Short segments (10–22 residues showed a distribution with a high frequency of secondary structure clusters. ii Medium segments (23���26 residues showed a distribution corresponding to an intermediate state of transitions. iii Long segments (27–50 residues showed a distribution converging on one huge cluster containing compact conformations with a smaller radius of gyration. This distribution reflects the protein structures' organization and protein domains' origin. Three major conformational components (radius of gyration, structural symmetry with respect to the N-terminal and C-terminal halves, and single-turn/two-turn structure well define most of the segment universes. Furthermore, we identified several

  10. Forbidden transitions in the helium atom

    CERN Document Server

    Lach, G; Lach, Grzegorz; Pachucki, Krzysztof

    2001-01-01

    Nonrelativistically forbidden, single-photon transition rates between low lying states of the helium atom are rigorously derived within quantum electrodynamics theory. Equivalence of velocity and length gauges, including relativistic corrections is explicitly demonstrated. Numerical calculations of matrix elements are performed with the use of high precision variational wave functions and compared to former results.

  11. Resonant quantum transitions in trapped antihydrogen atoms

    CERN Document Server

    Amole, C; Baquero-Ruiz, M; Bertsche, W; Bowe, P D; Butler, E; Capra, A; Cesar, C L; Charlton, M; Deller, A; Donnan, P H; Eriksson, S; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Humphries, A J; Isaac, C A; Jonsell, S; Kurchaninov, L; Little, A; Madsen, N; McKenna, J T K; Menary, S; Napoli, S C; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sarid, E; Shields, C R; Silveira, D M; Stracka, S; So, C; Thompson, R I; van der Werf, D P; Wurtele, J S

    2012-01-01

    The hydrogen atom is one of the most important and influential model systems in modern physics. Attempts to understand its spectrum are inextricably linked to the early history and development of quantum mechanics. The hydrogen atom’s stature lies in its simplicity and in the accuracy with which its spectrum can be measured1 and compared to theory. Today its spectrum remains a valuable tool for determining the values of fundamental constants and for challenging the limits of modern physics, including the validity of quantum electrodynamics and—by comparison with measurements on its antimatter counterpart, antihydrogen—the validity of CPT (charge conjugation, parity and time reversal) symmetry. Here we report spectroscopy of a pure antimatter atom, demonstrating resonant quantum transitions in antihydrogen. We have manipulated the internal spin state2, 3 of antihydrogen atoms so as to induce magnetic resonance transitions between hyperfine levels of the positronic ground state. We used resonant microwave...

  12. Electric quadrupole transition probabilities for atomic lithium

    International Nuclear Information System (INIS)

    Electric quadrupole transition probabilities for atomic lithium have been calculated using the weakest bound electron potential model theory (WBEPMT). We have employed numerical non-relativistic Hartree–Fock wavefunctions for expectation values of radii and the necessary energy values have been taken from the compilation at NIST. The results obtained with the present method agree very well with the Coulomb approximation results given by Caves (1975). Moreover, electric quadrupole transition probability values not existing in the literature for some highly excited levels have been obtained using the WBEPMT

  13. Atomic transition probabilities in refractory metals

    International Nuclear Information System (INIS)

    Accurate transition probabilities for a large number of spectral lines in the first and second spectra of 3d, 4d and 5d metals are being measured. Radiative lifetimes of hundreds of levels in TaI, WI, MoI, NbI, HfI, ReI, RhI, RuI, NbII, CoII++, and other atoms and ions are measured using time-resolved laser-induced fluorescence on an atom or ion beam. The atom or ion beam is produced by a versatile hollow cathode discharge source. Branching ratios of levels in WI, NbI, HfI, and ReI are measured from calibrated spectra recorded on the Kitt Peak one-meter Fourier Transform Spectrometer. The transition probability measurements are used in solar and stellar elemental abundance determination. Some of the elements mentioned above are commonly used as electrodes in discharge devices. Accurate transition probabilities are also useful in studying concentrations and the effects of sputtered electrode material on laboratory discharges

  14. Atomic Transition Probabilities Scandium through Manganese

    International Nuclear Information System (INIS)

    Atomic transition probabilities for about 8,800 spectral lines of five iron-group elements, Sc(Z = 21) to Mn(Z = 25), are critically compiled, based on all available literature sources. The data are presented in separate tables for each element and stage of ionization and are further subdivided into allowed (i.e., electric dipole-E1) and forbidden (magnetic dipole-M1, electric quadrupole-E2, and magnetic quadrupole-M2) transitions. Within each data table the spectral lines are grouped into multiplets, which are in turn arranged according to parent configurations, transition arrays, and ascending quantum numbers. For each line the transition probability for spontaneous emission and the line strength are given, along with the spectroscopic designation, the wavelength, the statistical weights, and the energy levels of the upper and lower states. For allowed lines the absorption oscillator strength is listed, while for forbidden transitions the type of transition is identified (M1, E2, etc.). In addition, the estimated accuracy and the source are indicated. In short introductions, which precede the tables for each ion, the main justifications for the choice of the adopted data and for the accuracy rating are discussed. A general introduction contains a discussion of our method of evaluation and the principal criteria for our judgements

  15. Augmenting Transition Probabilities for Neutral Atomic Nitrogen

    Science.gov (United States)

    Terrazas-Salines, Imelda; Park, Chul; Strawa, Anthony W.; Hartman, G. Joseph (Technical Monitor)

    1996-01-01

    The transition probability values for a number of neutral atomic nitrogen (NI) lines in the visible wavelength range are determined in order to augment those given in the National Bureau of Standards Tables. These values are determined from experimentation as well as by using the published results of other investigators. The experimental determination of the lines in the 410 to 430 nm range was made from the observation of the emission from the arc column of an arc-heated wind tunnel. The transition probability values of these NI lines are determined to an accuracy of +/- 30% by comparison of their measured intensities with those of the atomic oxygen (OI) multiplet at around 615 nm. The temperature of the emitting medium is determined both using a multiple-layer model, based on a theoretical model of the flow in the arc column, and an empirical single-layer model. The results show that the two models lead to the same values of transition probabilities for the NI lines.

  16. Atomic transition probabilities of Er i

    International Nuclear Information System (INIS)

    Atomic transition probabilities for 562 lines of the first spectrum of erbium (Er i) are reported. These data are from new branching fraction measurements on Fourier transform spectra normalized with previously reported radiative lifetimes from time-resolved laser-induced fluorescence measurements (Den Hartog et al 2010 J. Phys. B: At. Mol. Opt. Phys. 43 155004). The wavelength range of the data set is from 298 to 1981 nm. In this work we explore the utility of parametric fits based on the Cowan code in assessing branching fraction errors due to lines connecting to unobserved lower levels.

  17. Atomic transition probabilities of Er i

    Energy Technology Data Exchange (ETDEWEB)

    Lawler, J E; Den Hartog, E A [Department of Physics, University of Wisconsin, 1150 University Ave., Madison, WI 53706 (United States); Wyart, J-F, E-mail: jelawler@wisc.ed, E-mail: jean-francois.wyart@lac.u-psud.f, E-mail: eadenhar@wisc.ed [Laboratoire Aime Cotton, CNRS (UPR3321), Bat. 505, Centre Universitaire Paris-Sud, 91405-Orsay (France)

    2010-12-14

    Atomic transition probabilities for 562 lines of the first spectrum of erbium (Er i) are reported. These data are from new branching fraction measurements on Fourier transform spectra normalized with previously reported radiative lifetimes from time-resolved laser-induced fluorescence measurements (Den Hartog et al 2010 J. Phys. B: At. Mol. Opt. Phys. 43 155004). The wavelength range of the data set is from 298 to 1981 nm. In this work we explore the utility of parametric fits based on the Cowan code in assessing branching fraction errors due to lines connecting to unobserved lower levels.

  18. Atomic transition probabilities of Gd i

    Energy Technology Data Exchange (ETDEWEB)

    Lawler, J E; Den Hartog, E A [Department of Physics, University of Wisconsin, 1150 University Avenue, Madison, WI 53706 (United States); Bilty, K A, E-mail: jelawler@wisc.edu, E-mail: biltyka@uwec.edu, E-mail: eadenhar@wisc.edu [Department of Physics and Astronomy, University of Wisconsin-Eau Claire, Eau Claire, WI 54702 (United States)

    2011-05-14

    Fourier transform spectra are used to determine emission branching fractions for 1290 lines of the first spectrum of gadolinium (Gd i). These branching fractions are converted to absolute atomic transition probabilities using previously reported radiative lifetimes from time-resolved laser-induced-fluorescence measurements (Den Hartog et al 2011 J. Phys. B: At. Mol. Opt. Phys. 44 055001). The wavelength range of the data set is from 300 to 1850 nm. A least squares technique for separating blends of the first and second spectra lines is also described and demonstrated in this work.

  19. Phase transitions, geometrothermodynamics and critical exponents of black holes with conformal anomaly

    CERN Document Server

    Liu, Jie-Xiong Mo Wen-Biao

    2013-01-01

    We investigate the phase transitions of black holes with conformal anomaly in canonical ensemble from different perspectives. Some interesting and novel phase transition phenomena have been discovered. Firstly, we discuss the behavior of the specific heat and the inverse of the isothermal compressibility. It is shown that there are striking differences in Hawking temperature and phase structure between black holes with conformal anomaly and those without it. In the case with conformal anomaly, there exists local minimum temperature corresponding to the phase transition point. Phase transitions take place not only from an unstable large black hole to a locally stable medium black hole but also from an unstable medium black hole to a locally stable small black hole. Secondly, we probe in details the dependence of phase transitions on the choice of parameters. The results show that black holes with conformal anomaly have much richer phase structure than those without it. There would be two, only one or no phase ...

  20. Atomic Kapitza-Dirac effect with quadrupole transitions

    CERN Document Server

    Sancho, Pedro

    2013-01-01

    Interactions between atoms and light fields are usually described in the electric-dipole approximation. We show that electric-quadrupole terms are important in the Kapitza-Dirac arrangement for light gratings on resonance with a quadrupole atomic transition. We derive the diffraction patterns, which in some cases are experimentally verifiable with the same techniques used with dipole transitions.

  1. Nuclear polarizability of helium isotopes in atomic transitions

    OpenAIRE

    Pachucki, K.; Moro, A. M.

    2006-01-01

    We estimate the nuclear polarizability correction to atomic transition frequencies in various helium isotopes. This effect is non-negligible for high precision tests of quantum electrodynamics or accurate determination of the nuclear charge radius from spectroscopic measurements in helium atoms and ions. In particular, it amounts to $28(3)$ kHz for 1S-2S transition in 4He+.

  2. Conformal invariance at a deconfinement phase transition in (2+1) dimensions

    International Nuclear Information System (INIS)

    The conformal dimension of the Polyakov line at the deconfinement phase transition of (2+1)-dimensional SU(2) lattice gauge theory is determined numerically using two-dimensional finite size conformal field theory. Excellent agreement with two-dimensional Ising model values is found for both the renormalized coupling on a spatially toroidal geometry and the conformal dimensions on a finite-width strip geometry. (orig.)

  3. Conformal invariance at a deconfinement phase transition in (2+1) dimensions

    International Nuclear Information System (INIS)

    The conformal dimension of the Polyakov line at the deconfinement phase transition of (2+1)-dimensional SU(2) lattice gauge theory is determined numerically using two-dimensional finite-size conformal field theory. Excellent agreement with two-dimensional Ising-model values is found for both the renormalized coupling on a spatially toroidal geometry and the conformal dimensions on a finite-width strip geometry

  4. Measurement of radiative lifetimes and atomic transition probabilities

    International Nuclear Information System (INIS)

    Since it began in 1980, the Wisconsin Atomic Transition Probabilities (WATP) Program had measured radiative lifetimes and atomic transition probabilities for over 35 neutral and singly ionized species. Radiative lifetimes are measured using time- resolved laser-induced fluorescence of a slow atomic/ionic beam. These lifetimes are combined with branching fractions to yield absolute atomic transition probabilities for neutral and singly ionized species. The branching fractions are determined from emission spectra recorded using the 1.0 m Fourier-transform spectrometer at the National Solar Observatory at Kitt Peak, AZ. Currently the focus of the WATP Program is on the rare-earth elements, in particular Tm, Dy, and Ho.

  5. First Order Electroweak Phase Transition from (Non)Conformal Extensions of the Standard Model

    DEFF Research Database (Denmark)

    Sannino, Francesco; Virkajärvi, Jussi

    2015-01-01

    We analyse and compare the finite-temperature electroweak phase transition properties of classically (non)conformal extensions of the Standard Model. In the classically conformal scenarios the breaking of the electroweak symmetry is generated radiatively. The models feature new scalars coupled...

  6. Electric Field-induced Conformational Transition of Bovine Serum Albumin from α -helix to β -sheet

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The irreversible conformational transition of bovine serum albumin (BSA) from α -helix to β -sheet, induced by electric field near the electrode surface, was monitored by circular dichroism (CD) with a long optical path thin layer cell (LOPTLC).

  7. Unified set of atomic transition probabilities for neutral argon

    OpenAIRE

    Wiese, W.; Brault, J.; Danzmann, K.; Helbig, V.; de Kock, M

    1989-01-01

    The atomic transition probabilities and radiative lifetimes of neutral argon have been the subject of numerous experiments and calculations, but the results exhibit many discrepancies and inconsistencies. We present a unified set of atomic transition probabilities, which is consistent with essentially all recent results, albeit sometimes only after critical reanalysis. The data consistency and scale confirmation has been achieved in two ways. (i) We have carried out some lifetime–branching-ra...

  8. Control of atomic transition rates via laser light shaping

    OpenAIRE

    Jauregui, R.

    2015-01-01

    A modular systematic analysis of the feasibility of modifying atomic transition rates by tailoring the electromagnetic field of an external coherent light source is presented. The formalism considers both the center of mass and internal degrees of freedom of the atom, and all properties of the field: frequency, angular spectrum, and polarization. General features of recoil effects for internal forbidden transitions are discussed. A comparative analysis of different structured light sources is...

  9. Coherent backscattering of light by resonant atomic dipole transitions

    International Nuclear Information System (INIS)

    We study coherent backscattering (CBS) of resonant light by cold atomic vapors, both experimentally and theoretically. The theory predicts a drastic reduction of the CBS enhancement factor when a degenerate internal structure is present in the ground state. We test this prediction in experiments using different atoms and various transitions

  10. Conformational Transitions in Silver Nanoparticals: DNA and Photoirradiation

    CERN Document Server

    Bregadze, Vasil G; Giorgadze, Tamar G

    2012-01-01

    Photoirradiation of silver nanoparticles in water solution of NaNO3 (0.01M) and in dissolved DNA was investigated by spectrophotometric and thermodynamic kinetic approaches. It is shown that only the irradiated complexes AgNPs-DNA have distinctly expressed isosbestic point. The test with the free AgNPs demonstrates that as a result of photo-irradiation desorption of silver atoms and their oxidation takes place. We have also observed that at photo-irradiation of the complexes by AgNPs-DNA desorption of silver atoms from the surface of AgNPs takes place. Kinetic study of photo-desorption of silver atoms has allowed to estimate desorption rate constant and the heat of adsorption for free AgNPs and AgNPs bound with DNA. On DNA example toxicity of AgNPs at their application to photo-chemo and photo-thermo therapy of cancer is discussed.

  11. Quantum phase transition and entanglement in Li atom system

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    By use of the exact diagonalization method, the quantum phase transition and en- tanglement in a 6-Li atom system are studied. It is found that entanglement appears before the quantum phase transition and disappears after it in this exactly solvable quantum system. The present results show that the von Neumann entropy, as a measure of entanglement, may reveal the quantum phase transition in this model.

  12. Anomalous conformational transitions in cytochrome C adsorbing to Langmuir-Blodgett films

    Science.gov (United States)

    Sankaranarayanan, Kamatchi; Nair, B. U.; Dhathathreyan, A.

    2013-05-01

    Helix to beta conformational transitions in proteins has attracted much attention due to their relevance to fibril formation which is implicated in many neurological diseases. This study reports on unusual conformational transition of cytochrome C adsorbing to hydrophilic surface containing pure cationic lipid and mixed Langmuir-Blodgett films (LB films) of cationic and neutral lipids. Evidence for conformational changes of the protein from its native helical state to beta sheet comes from Circular dichroic spectroscopy (CD spectroscopy). Analysis of these samples using High resolution TEM (HRTEM) shows a typical fibrillar pattern with each strand spacing of about 0.41 nm across which can be attributed to the repeat distance of interdigitated neighboring hydrogen-bonded ribbons in a beta sheet. Changes in contact angles of protein adsorbing to the LB films together with the increased mass uptake of water using quartz crystal microbalance (QCM) confirm the role of positive charges in the conformational transition. Dehydration of the protein resulting from the excess water entrainment in the polar planes of the cationic lipid in hydrophilic surface seems to trigger the refolding of the protein to beta sheet while it retains its native conformation in hydrophobic films. The results suggest that drastic conformational changes in CytC adsorbing to cationic lipids may be of significance in its role as a peripheral membrane protein.

  13. Nuclear transitions induced by atomic excitations

    International Nuclear Information System (INIS)

    In the two-step pumping scheme for a gamma-ray laser, an essential step is that of exciting the nucleus from a long-lived storage isomer to a nearby short- lived state that then decays to the upper lasing level. An experiment is in progress to induce this transfer by first exciting the atomic electrons with UV photons. The incident photons couple well to the electrons, which then couple via a virtual photon to the nucleus. As a test case, excitation of the 235U nucleus is being sought, using a high- brightness UV laser. The excited nuclear state, having a 26- minute half-life, decays by internal conversion, resulting in emission of an atomic electron. A pulsed infrared laser produces an atomic beam of 235U which is then bombarded by the UV laser beam. Ions are collected, and conversion electrons are detected by a channel electron multiplier. In preliminary experiments, an upper limit of 7 x 10-5 has been obtained for the probability of exciting a 235U atom in the UV beam for one picosecond at an intensity of about 1015 W/cm2. Experiments with higher sensitivities and at higher UV beam intensities are underway

  14. Control of atomic transition rates via laser light shaping

    CERN Document Server

    Jauregui, R

    2015-01-01

    A modular systematic analysis of the feasibility of modifying atomic transition rates by tailoring the electromagnetic field of an external coherent light source is presented. The formalism considers both the center of mass and internal degrees of freedom of the atom, and all properties of the field: frequency, angular spectrum, and polarization. General features of recoil effects for internal forbidden transitions are discussed. A comparative analysis of different structured light sources is explicitly worked out. It includes spherical waves, Gaussian beams, Laguerre-Gaussian beams, and propagation invariant beams with closed analytical expressions. It is shown that increments in the order of magnitude of the transition rates for Gaussian and Laguerre-Gaussian beams, with respect to those obtained in the paraxial limit, requires waists of the order of the wavelength, while propagation invariant modes may considerably enhance transition rates under more favorable conditions. For transitions that can be natura...

  15. Observation of Aubry transition in finite atom chains via friction

    CERN Document Server

    Bylinskii, Alexei; Counts, Ian; Vuletic, Vladan

    2015-01-01

    The highly nonlinear many-body physics of a chain of mutually interacting atoms in contact with a periodic substrate gives rise to complex static and dynamical phenomena, such as structural phase transitions and friction. In the limit of an infinite chain incommensurate with the substrate, Aubry predicted a structural transition with increasing substrate potential, from the chain's intrinsic arrangement free to slide on the substrate, to a pinned arrangement favoring the substrate pattern. To date, the Aubry transition has not been observed. Here, using a chain of cold ions subject to a periodic optical potential we qualitatively and quantitatively establish a close relation between Aubry's sliding-to-pinned transition and superlubricity breaking in stick-slip friction. Using friction measurements with high spatial resolution and individual ion detection, we experimentally observe the Aubry transition and the onset of its hallmark fractal atomic arrangement. Notably, the observed critical lattice depth for a ...

  16. Isotropically sensitive optical filter employing atomic resonance transitions

    International Nuclear Information System (INIS)

    An ultra-high Q isotropically sensitive optical filter or optical detector employing atomic resonance transitions is described. More specifically, atomic resonance transitions utilized in conjunction with two optical bandpass filters provide an optical detector having a wide field of view (*2 pi steradians) and very narrow acceptance bandwidth approaching 0.01 A. A light signal to be detected is transmitted through an outer bandpass filter into a resonantly absorbing atomic vapor, the excited atomic vapor then providing a fluorescence signal at a different wavelength which is transmitted through an inner bandpass filter. The outer and inner bandpass filters have no common transmission band, thereby resulting in complete blockage of all optical signals that are not resonantly shifted in wavelength by the intervening atomic vapor. Two embodiments are disclosed, one in which the light signal raises atoms contained in the atomic vapor from the ground state to an excited state from which fluorescence occurs, and the other in which a pump laser is used to raise the atoms in the ground state to a first excited state from which the light signal then is resonantly absorbed, thereby raising the atoms to a second excited state from which fluorescence occurs. A specific application is described in which an optical detector according to the present invention can be used as an underwater detector for light from an optical transmitter which could be located in an orbiting satellite

  17. Measurements of atomic transition probabilities in highly ionized atoms by fast ion beams

    International Nuclear Information System (INIS)

    A summary is given of the beam-foil method by which level lifetimes and transition probabilities can be determined in atoms and ions. Results are presented for systems of particular interest for fusion research, such as the Li, Be, Na, Mg, Cu and Zn isoelectronic sequences. The available experimental material is compared to theoretical transition probabilities. (author)

  18. Atomic and molecular spectroscopy of transition metals in condensed helium

    International Nuclear Information System (INIS)

    Full text: We investigated laser induced fluorescence spectra of copper and gold atoms and dimers thereof isolated in solid and liquid 4He. Among the atomic spectral lines the most interesting ones are forbidden transitions that involve electrons from inner d-shells which are screened from the surrounding He atoms by the outer s-shell and are therefore much less affected by the interaction with the He matrix. Indeed, the observed spectral lineshapes are much narrower than those of transitions involving outer shell electrons. Another important result is the observation of well resolved vibrational structures in five molecular bands of the Au2 and Cu2 dimers. We expect that the analysis of those spectra will significantly advance our understanding of impurity atoms and molecules in condensed He. (author)

  19. Parallel cascade selection molecular dynamics (PaCS-MD) to generate conformational transition pathway

    Science.gov (United States)

    Harada, Ryuhei; Kitao, Akio

    2013-07-01

    Parallel Cascade Selection Molecular Dynamics (PaCS-MD) is proposed as a molecular simulation method to generate conformational transition pathway under the condition that a set of "reactant" and "product" structures is known a priori. In PaCS-MD, the cycle of short multiple independent molecular dynamics simulations and selection of the structures close to the product structure for the next cycle are repeated until the simulated structures move sufficiently close to the product. Folding of 10-residue mini-protein chignolin from the extended to native structures and open-close conformational transition of T4 lysozyme were investigated by PaCS-MD. In both cases, tens of cycles of 100-ps MD were sufficient to reach the product structures, indicating the efficient generation of conformational transition pathway in PaCS-MD with a series of conventional MD without additional external biases. Using the snapshots along the pathway as the initial coordinates, free energy landscapes were calculated by the combination with multiple independent umbrella samplings to statistically elucidate the conformational transition pathways.

  20. Supramolecular chemical shift reagents inducing conformational transitions: NMR analysis of carbohydrate homooligomer mixtures

    DEFF Research Database (Denmark)

    Beeren, Sophie; Meier, Sebastian

    2015-01-01

    We introduce the concept of supramolecular chemical shift reagents as a tool to improve signal resolution for the NMR analysis of homooligomers. Non-covalent interactions with the shift reagent can constrain otherwise flexible analytes inducing a conformational transition that results in signal...

  1. H/L transition time estimation in JET using conformal predictors

    International Nuclear Information System (INIS)

    Highlights: ► H/L transitions have been predicted using H/L and L/H models. ► Models have been built using conformal predictors to hedge the prediction with confidence and credibility measures. ► Models have been trained using linear and radial basis function kernels. ► Conformal measures have proven their usefulness to validate data-driven models. - Abstract: Recent advances in data mining allow the automatic recognition of physical phenomena in the databases of fusion devices without human intervention. This is important to create large databases of physical events (thereby increasing the statistical relevance) in an unattended manner. Important examples are the L/H and H/L transitions. In this contribution, a novel technique is introduced to automatically locate H/L transitions in JET by using conformal predictors. The focus is on H/L transitions because typically there is not a clear signature in the time series of the most widely available signals to recognize the change of confinement. Conformal predictors hedge their prediction by means of two parameters: confidence and credibility. The technique has been based on binary supervised classifiers to separate the samples of the respective confinement modes. Results with several underlying classifiers are presented.

  2. H/L transition time estimation in JET using conformal predictors

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, S., E-mail: sergio.gonzalez@ciemat.es [Asociacion EURATOM/CIEMAT para Fusion, Madrid 28040 (Spain); Vega, J. [Asociacion EURATOM/CIEMAT para Fusion, Madrid 28040 (Spain); Murari, A. [Consorzio RFX, Associazione EURATOM/ENEA per la Fusione, Padova 4-25127 (Italy); Pereira, A. [Asociacion EURATOM/CIEMAT para Fusion, Madrid 28040 (Spain); Dormido-Canto, S.; Ramirez, J.M. [Departamento de Informatica y Automatica, UNED, Madrid 28040 (Spain)

    2012-12-15

    Highlights: Black-Right-Pointing-Pointer H/L transitions have been predicted using H/L and L/H models. Black-Right-Pointing-Pointer Models have been built using conformal predictors to hedge the prediction with confidence and credibility measures. Black-Right-Pointing-Pointer Models have been trained using linear and radial basis function kernels. Black-Right-Pointing-Pointer Conformal measures have proven their usefulness to validate data-driven models. - Abstract: Recent advances in data mining allow the automatic recognition of physical phenomena in the databases of fusion devices without human intervention. This is important to create large databases of physical events (thereby increasing the statistical relevance) in an unattended manner. Important examples are the L/H and H/L transitions. In this contribution, a novel technique is introduced to automatically locate H/L transitions in JET by using conformal predictors. The focus is on H/L transitions because typically there is not a clear signature in the time series of the most widely available signals to recognize the change of confinement. Conformal predictors hedge their prediction by means of two parameters: confidence and credibility. The technique has been based on binary supervised classifiers to separate the samples of the respective confinement modes. Results with several underlying classifiers are presented.

  3. Molecular Dynamics simulation of electrical field induced conformational transition and associated frictional performance of monomolecular films

    International Nuclear Information System (INIS)

    Sparse monomolecular film assemblies with polar end groups such as carboxyl have attracted considerable interest because of their ability to undergo conformational transition under electrical fields. We report the results from molecular dynamics simulation of electrical field induced conformational transitions and associated frictional performance of carboxyl-terminated monomolecular films. Simulation results indicate that the density of the monomolecular film has a significant influence on the conformational transition under electrical fields. In the case of loose-packed monomolecular films, carboxyl-terminated chains cluster together to form a disordered film due to large interchain separation. Under the application of a positive electrical field, the chain backbone rotates and lies down on the substrate forming disordered clusters, whereas under the application of negative electrical fields, the chains stand up and cluster together to form disordered clusters. Under shallow indentation with a purely repulsive indenter, loose-packed monomolecular films subjected to a positive electrical field exhibit a lower level of frictional response compared with films subjected to negative and no electrical fields. In the case of close-packed monomolecular films, the molecular chains assemble in an ordered film and the space is not enough for backbone chains to generate large-scale conformational transition. Due to this spatial limitation, the applied electrical field was not found to have any influence on the backbone chain rotation and associated frictional response under shallow indentations with a purely repulsive indenter.

  4. Electroionization lasers using electron transitions in inert gas atoms

    Science.gov (United States)

    Basov, N. G.; Danilychev, V. A.; Kholin, I. V.

    1986-04-01

    Recent developments in high-power quasi-continuous-wave lasers based on electron transitions in inert gas atoms and pumped by fast electrons or by the electroionization method are reviewed. In particular, attention is given to high-pressure lasers using atomic transitions in XeI, KrI, ArI, and NeI which generate in the visible and near-infrared regions of the spectrum. The advantages of these lasers over other high-power lasers and, particularly, over the CO2 laser are examined.

  5. Conformal nanocoating of zirconia nanoparticles by atomic layer deposition in a fluidized bed reactor

    Science.gov (United States)

    Hakim, Luis F.; George, Steven M.; Weimer, Alan W.

    2005-07-01

    Primary zirconia nanoparticles were conformally coated with alumina ultrathin films using atomic layer deposition (ALD) in a fluidized bed reactor. Alternating doses of trimethylaluminium and water vapour were performed to deposit Al2O3 nanolayers on the surface of 26 nm zirconia nanoparticles. Transmission Fourier transform infrared spectroscopy was performed ex situ. Bulk Al2O3 vibrational modes were observed for coated particles after 50 and 70 cycles. Coated nanoparticles were also examined with transmission electron microscopy, high-resolution field emission scanning electron microscopy and energy dispersive spectroscopy. Analysis revealed highly conformal and uniform alumina nanofilms throughout the surface of zirconia nanoparticles. The particle size distribution and surface area of the nanoparticles are not affected by the coating process. Primary nanoparticles are coated individually despite their high aggregation tendency during fluidization. The dynamic aggregation behaviour of zirconia nanoparticles in the fluidized bed plays a key role in the individual coating of nanoparticles.

  6. Free-free radiative transitions of electron-atom systems

    International Nuclear Information System (INIS)

    This thesis reports experimental investigations of Free-Free (FF) transitions, which are observable in electron-atom interaction in intense radiation fields of lasers. The theory of induced FF transitions is described for moderate and intense laser power densities. Experiments are discussed that show it is possible to do spectroscopy on resonances with the FF adsorption method. Resonant FF absorption processes are discussed between the (Ne+)3s2(1S) resonances and the resonances around 18.6 eV. The high energy resolution enabled the fine-structure of the upper resonances to be resolved. An electron backscattering spectrometer for multiphoton FF transitions is described. (Auth.)

  7. Electronic Relaxation Processes of Transition Metal Atoms in Helium Nanodroplets

    Science.gov (United States)

    Kautsch, Andreas; Lindebner, Friedrich; Koch, Markus; Ernst, Wolfgang E.

    2014-06-01

    Spectroscopy of doped superfluid helium nanodroplets (He_N) gives information about the influence of this cold, chemically inert, and least interacting matrix environment on the excitation and relaxation dynamics of dopant atoms and molecules. We present the results from laser induced fluorescence (LIF), photoionization (PI), and mass spectroscopy of Cr and Cu doped He_N. From these results, we can draw a comprehensive picture of the complex behavior of such transition metal atoms in He_N upon photo-excitation. The strong Cr and Cu ground state transitions show an excitation blueshift and broadening with respect to the bare atom transitions which can be taken as indication for the solvation inside the droplet. From the originally excited states the atoms relax to energetically lower states and are ejected from the He_N. The relaxation processes include bare atom spin-forbidden transitions, which clearly bears the signature of the He_N influence. Two-color resonant two-photon ionization (2CR2PI) also shows the formation of bare atoms and small Cr-He_n and Cu-He_n clusters in their ground and metastable states ^c. Currently, Cr dimer excitation studies are in progress and a brief outlook on the available results will be given. C. Callegari and W. E. Ernst, Helium Droplets as Nanocryostats for Molecular Spectroscopy - from the Vacuum Ultraviolet to the Microwave Regime, in Handbook of High-Resolution Spectroscopy, eds. M. Quack and F. Merkt, John Wiley & Sons, Chichester, 2011. A. Kautsch, M. Koch, and W. E. Ernst, J. Phys. Chem. A, 117 (2013) 9621-9625, DOI: 10.1021/jp312336m F. Lindebner, A. Kautsch, M. Koch, and W. E. Ernst, Int. J. Mass Spectrom. (2014) in press, DOI: 10.1016/j.ijms.2013.12.022 M. Koch, A. Kautsch, F. Lackner, and W. E. Ernst, submitted to J. Phys. Chem. A

  8. Induce magnetism into silicene by embedding transition-metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Xiaotian; Wang, Lu, E-mail: lwang22@suda.edu.cn, E-mail: yyli@suda.edu.cn; Lin, Haiping; Hou, Tingjun; Li, Youyong, E-mail: lwang22@suda.edu.cn, E-mail: yyli@suda.edu.cn [Institute of Functional Nano and Soft Materials Laboratory (FUNSOM), Jiangsu Key Laboratory for Carbon-based Functional Materials and Devices, and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215123, Jiangsu (China)

    2015-06-01

    Embedding transition-metal (TM) atoms into nonmagnetic nanomaterials is an efficient way to induce magnetism. Using first-principles calculations, we systematically investigated the structural stability and magnetic properties of TM atoms from Sc to Zn embedded into silicene with single vacancy (SV) and double vacancies (DV). The binding energies for different TM atoms correlate with the TM d-shell electrons. Sc, Ti, and Co show the largest binding energies of as high as 6 eV, while Zn has the lowest binding energy of about 2 eV. The magnetic moment of silicene can be modulated by embedding TM atoms from V to Co, which mainly comes from the 3d orbitals of TM along with partly contributions from the neighboring Si atoms. Fe atom on SV and Mn atom on DV have the largest magnetic moment of more than 3 μB. In addition, we find that doping of N or C atoms on the vacancy site could greatly enhance the magnetism of the systems. Our results provide a promising approach to design silicene-based nanoelectronics and spintronics device.

  9. Finite-Size Conformational Transitions: A Unifying Concept Underlying Chromosome Dynamics

    International Nuclear Information System (INIS)

    Investigating average thermodynamic quantities is not sufficient to understand conformational transitions of a finite-size polymer. We propose that such transitions are better described in terms of the probability distribution of some finite-size order parameter, and the evolution of this distribution as a control parameter varies. We demonstrate this claim for the coil-globule transition of a linear polymer and its mapping onto a two-state model. In a biological context, polymer models delineate the physical constraints experienced by the genome at different levels of organization, from DNA to chromatin to chromosome. We apply our finite-size approach to the formation of plectonemes in a DNA segment submitted to an applied torque and the ensuing helix-coil transition that can be numerically observed, with a coexistence of the helix and coil states in a range of parameters. Polymer models are also essential to analyze recent in vivo experiments providing the frequency of pairwise contacts between genomic loci. The probability distribution of these contacts yields quantitative information on the conformational fluctuations of chromosome regions. The changes observed in the shape of the distribution when the cell type or the physiological conditions vary may reveal an epigenetic modulation of the conformational constraints experienced by the chromosomes. (condensed matter: structural, mechanical, and thermal properties)

  10. Finite-Size Conformational Transitions: A Unifying Concept Underlying Chromosome Dynamics

    Science.gov (United States)

    Bertrand, R. Caré; Pascal, Carrivain; Thierry, Forné; Jean-Marc, Victor; Annick, Lesne

    2014-10-01

    Investigating average thermodynamic quantities is not sufficient to understand conformational transitions of a finite-size polymer. We propose that such transitions are better described in terms of the probability distribution of some finite-size order parameter, and the evolution of this distribution as a control parameter varies. We demonstrate this claim for the coil-globule transition of a linear polymer and its mapping onto a two-state model. In a biological context, polymer models delineate the physical constraints experienced by the genome at different levels of organization, from DNA to chromatin to chromosome. We apply our finite-size approach to the formation of plectonemes in a DNA segment submitted to an applied torque and the ensuing helix-coil transition that can be numerically observed, with a coexistence of the helix and coil states in a range of parameters. Polymer models are also essential to analyze recent in vivo experiments providing the frequency of pairwise contacts between genomic loci. The probability distribution of these contacts yields quantitative information on the conformational fluctuations of chromosome regions. The changes observed in the shape of the distribution when the cell type or the physiological conditions vary may reveal an epigenetic modulation of the conformational constraints experienced by the chromosomes.

  11. Path ensembles for conformational transitions in adenylate kinase using weighted--ensemble path sampling

    CERN Document Server

    Bhatt, Divesh

    2009-01-01

    We perform first path sampling simulations of conformational transitions of semi--atomistic protein models. We generate an ensemble of pathways for conformational transitions between open and closed forms of adenylate kinase using weighted ensemble path sampling method. Such an ensemble of pathways is critical in determining the important regions of configuration space sampled during a transition. To different semi--atomistic models are used: one is a pure Go model, whereas the other includes level of residue specificity via use of Miyajawa--Jernigan type interactions and hydrogen bonding. For both the models, we find that the open form of adenylate kinase is more flexible and the the transition from open to close is significantly faster than the reverse transition. We find that the transition occurs via the AMP binding domain snapping shut at a fairly fast time scale. On the other hand, the flexible lid domain fluctuates significantly and the shutting of the AMP binding domain does not depend upon the positi...

  12. Steered molecular dynamics simulations of a type IV pilus probe initial stages of a force-induced conformational transition.

    Directory of Open Access Journals (Sweden)

    Joseph L Baker

    2013-04-01

    Full Text Available Type IV pili are long, protein filaments built from a repeating subunit that protrudes from the surface of a wide variety of infectious bacteria. They are implicated in a vast array of functions, ranging from bacterial motility to microcolony formation to infection. One of the most well-studied type IV filaments is the gonococcal type IV pilus (GC-T4P from Neisseria gonorrhoeae, the causative agent of gonorrhea. Cryo-electron microscopy has been used to construct a model of this filament, offering insights into the structure of type IV pili. In addition, experiments have demonstrated that GC-T4P can withstand very large tension forces, and transition to a force-induced conformation. However, the details of force-generation, and the atomic-level characteristics of the force-induced conformation, are unknown. Here, steered molecular dynamics (SMD simulation was used to exert a force in silico on an 18 subunit segment of GC-T4P to address questions regarding the nature of the interactions that lead to the extraordinary strength of bacterial pili. SMD simulations revealed that the buried pilin α1 domains maintain hydrophobic contacts with one another within the core of the filament, leading to GC-T4P's structural stability. At the filament surface, gaps between pilin globular head domains in both the native and pulled states provide water accessible routes between the external environment and the interior of the filament, allowing water to access the pilin α1 domains as reported for VC-T4P in deuterium exchange experiments. Results were also compared to the experimentally observed force-induced conformation. In particular, an exposed amino acid sequence in the experimentally stretched filament was also found to become exposed during the SMD simulations, suggesting that initial stages of the force induced transition are well captured. Furthermore, a second sequence was shown to be initially hidden in the native filament and became exposed upon

  13. A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

    Energy Technology Data Exchange (ETDEWEB)

    Dalgicdir, Cahit; Sensoy, Ozge; Sayar, Mehmet, E-mail: msayar@ku.edu.tr [College of Engineering, Koç University, 34450 Istanbul (Turkey); Peter, Christine [Max Planck Institute for Polymer Research, 55128 Mainz (Germany); Department of Chemistry, University of Konstanz, 78547 Konstanz (Germany)

    2013-12-21

    One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties.

  14. A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

    Science.gov (United States)

    Dalgicdir, Cahit; Sensoy, Ozge; Peter, Christine; Sayar, Mehmet

    2013-12-01

    One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties.

  15. A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

    International Nuclear Information System (INIS)

    One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties

  16. Atomic structure of non-stoichiometric transition metal carbides

    International Nuclear Information System (INIS)

    Different kinds of experimental studies of the atomic arrangement in non-stoichiometric transition metal carbides are proposed: the ordering of carbon vacancies and the atomic static displacements are the main subjects studied. Powder neutron diffraction on TiCsub(1-x) allowed us to determine the order-disorder transition critical temperature -Tsub(c) approximately 7700C- in the TiCsub(0.52-0.67) range, and to analyze at 300 K the crystal structure of long-range ordered samples. A neutron diffuse scattering quantitative study at 300 K of short-range order in TiCsub(0.76), TiCsub(0.79) and NbCsub(0.73) single crystals is presented: as in Ti2Csub(1+x) and Nb6C5 superstructures, vacancies avoid to be on each side of a metal atom. Besides, the mean-square carbon atom displacements from their sites are small, whereas metal atoms move radially about 0.03 A away from vacancies. These results are in qualitative agreement with EXAFS measurements at titanium-K edge of TiCsub(1-x). An interpretation of ordering in term of short-range interaction pair potentials between vacancies is proposed

  17. A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

    OpenAIRE

    Dalgıçdir, Cahit; Şensoy, Özge; Sayar, Mehmet; Peter, Christine

    2013-01-01

    A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition Cahit Dalgicdir, Ozge Sensoy, Christine Peter, and Mehmet Sayar Citation: The Journal of Chemical Physics 139, 234115 (2013); doi: 10.1063/1.4848675 View online: http://dx.doi.org/10.1063/1.4848675 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/139/23?ver=pdfcov Published by the AIP Publishing Articles you may be interested in...

  18. Local conformational fluctuations can modulate the coupling between proton binding and global structural transitions in proteins

    OpenAIRE

    Whitten, Steven T; García-Moreno E., Bertrand; Hilser, Vincent J.

    2005-01-01

    Local conformational fluctuations in proteins can affect the coupling between ligand binding and global structural transitions. This finding was established by monitoring quantitatively how the population distribution in the ensemble of microstates of staphylococcal nuclease was affected by proton binding. Analysis of acid unfolding and proton-binding data with an ensemble-based model suggests that local fluctuations: (i) can be effective modulators of ligand-binding affinities, (ii) are impo...

  19. Transition Rates for a Rydberg Atom Surrounded by a Plasma

    CERN Document Server

    Lin, Chengliang; Röpke, Gerd; Reinholz, Heidi

    2016-01-01

    We derive a quantum master equation for an atom coupled to a heat bath represented by a charged particle many-body environment. In Born-Markov approximation, the influence of the plasma environment on the reduced system is described by the dynamical structure factor. Expressions for the profiles of spectral lines are obtained. Wave packets are introduced as robust states allowing for a quasi-classical description of Rydberg electrons. Transition rates for highly excited Rydberg levels are investigated. A circular-orbit wave packet approach has been applied, in order to describe the localization of electrons within Rydberg states. The calculated transition rates are in a good agreement with experimental data.

  20. Transition rates for a Rydberg atom surrounded by a plasma

    Science.gov (United States)

    Lin, Chengliang; Gocke, Christian; Röpke, Gerd; Reinholz, Heidi

    2016-04-01

    We derive a quantum master equation for an atom coupled to a heat bath represented by a charged particle many-body environment. In the Born-Markov approximation, the influence of the plasma environment on the reduced system is described by the dynamical structure factor. Expressions for the profiles of spectral lines are obtained. Wave packets are introduced as robust states allowing for a quasiclassical description of Rydberg electrons. Transition rates for highly excited Rydberg levels are investigated. A circular-orbit wave-packet approach has been applied in order to describe the localization of electrons within Rydberg states. The calculated transition rates are in a good agreement with experimental data.

  1. Atomic transition probabilities of Ce I from Fourier transform spectra

    International Nuclear Information System (INIS)

    Atomic transition probabilities for 2874 lines of the first spectrum of cerium (Ce I) are reported. These data are from new branching fraction measurements on Fourier transform spectra normalized with previously reported radiative lifetimes from time-resolved laser-induced-fluorescence measurements (Den Hartog et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 085006). The wavelength range of the data set is from 360 to 1500 nm. Comparisons are made to previous investigations which are less extensive. Accurate Ce i transition probabilities are needed for lighting research and development on metal halide high-intensity discharge lamps.

  2. Atomic transition probabilities of Ce I from Fourier transform spectra

    Energy Technology Data Exchange (ETDEWEB)

    Lawler, J E; Wood, M P; Den Hartog, E A [Department of Physics, University of Wisconsin, 1150 University Ave., Madison, WI 53706 (United States); Chisholm, J [Department of Physics, Boston College, 140 Commonwealth Ave., Chestnut Hill, MA 02467 (United States); Nitz, D E [Department of Physics, St. Olaf College, 1520 St. Olaf Ave., Northfield, MN 55057 (United States); Sobeck, J, E-mail: jelawler@wisc.ed, E-mail: chishojd@bc.ed, E-mail: nitz@stolaf.ed, E-mail: mpwood@wisc.ed, E-mail: jsobeck@uchicago.ed, E-mail: eadenhar@wisc.ed [Department of Astronomy and Astrophysics, University of Chicago, 5640 Ellis Ave., Chicago, IL 60637 (United States)

    2010-04-28

    Atomic transition probabilities for 2874 lines of the first spectrum of cerium (Ce I) are reported. These data are from new branching fraction measurements on Fourier transform spectra normalized with previously reported radiative lifetimes from time-resolved laser-induced-fluorescence measurements (Den Hartog et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 085006). The wavelength range of the data set is from 360 to 1500 nm. Comparisons are made to previous investigations which are less extensive. Accurate Ce i transition probabilities are needed for lighting research and development on metal halide high-intensity discharge lamps.

  3. Resolved atomic interaction sidebands in an optical clock transition

    CERN Document Server

    Bishof, Michael; Swallows, Matthew D; Gorshkov, Alexey V; Ye, Jun; Rey, Ana Maria

    2011-01-01

    We report the observation of resolved atomic interaction sidebands (ISB) in the ${}^{87}$Sr optical clock transition when atoms at microkelvin temperatures are confined in a two-dimensional (2D) optical lattice. The ISB are a manifestation of the strong interactions that occur between atoms confined in a quasi-one-dimensional geometry and disappear when the confinement is relaxed along one dimension. The emergence of ISB is linked to the recently observed suppression of collisional frequency shifts in [1]. At the current temperatures, the ISB can be resolved but are broad. At lower temperatures, ISB are predicted to be substantially narrower and usable as powerful spectroscopic tools in strongly interacting alkaline-earth gases.

  4. NMR chemical shift analysis of the conformational transition between the monomer and tetramer of melittin in an aqueous solution.

    Science.gov (United States)

    Miura, Yoshinori

    2016-05-01

    It is known that melittin in an aqueous solution undergoes a conformational transition between the monomer and tetramer by variation in temperature. The transition correlates closely with isomers of the proline residue; monomeric melittin including a trans proline peptide bond (trans-monomer) is involved directly in the transition, whereas monomeric melittin having a cis proline peptide bond (cis-monomer) is virtually not. The transition has been explored by using nuclear magnetic resonance spectroscopy in order to clarify the stability of the tetrameric conformation and the cooperativity of the transition. In the light of temperature dependence of chemical shifts of resonances from the isomeric monomers, we qualitatively estimate the temperature-, salt-, and concentration-dependence of the relative equilibrium populations of the trans-monomer and tetramer, and show that the tetramer has a maximum conformational stability at 30-45 °C and that the transition cooperativity is very low. PMID:26658745

  5. Mechanism of Conformational Transition of Silk Fibroin in Alcohol-water Mixtures

    Institute of Scientific and Technical Information of China (English)

    Ma Lin; He Weiren; Huang Aimin; Li Lishuo; Wei Qiaona; Huang Zilun

    2011-01-01

    Circular dichroism, intrinsic fluorescence of protein and exogenous fluorescence probe of 8-anilino-l-naphtha-lenesulfonic acid hemimagnesium salt (ANS) was used to investigate the mechanism of conformational change of silk fibroin (SF) in aqueous alcohol including methanol and ethanol. The conformational transition of SF from ran-dom coil to β-sheet was found to be of a close relationship with the microstructure of the solvent. The alcohol-water mixture at low concentration had little effect on the solvation of the peptide unit, as the inherent water structure was conserved. At high alcohol concentration, the transition from the tetrahedral-like water structure to the chain-like alcohol structure in the mixtures induced a β-sheet conformation of SF, as a result of the formation of intramolecu-lar hydrogen bond between the peptide units in order to eliminate the thermodynamic unfavorite from the contact to the solvent molecules. Meanwhile, the aggregating of hydrophobic side chains was decreased by the alcohol via the destruction of hydrogen bond network of water by alcohol and the binding of alcohol to hydrophobic group.

  6. A conformation-dependent stereochemical library improves crystallographic refinement even at atomic resolution

    International Nuclear Information System (INIS)

    A script was created to allow SHELXL to use the new CDL v.1.2 stereochemical library which defines the target values for main-chain bond lengths and angles as a function of the residue’s ϕ/ψ angles. Test refinements using this script show that the refinement behavior of structures at resolutions even better than 1 Å is substantially enhanced by the use of the new conformation-dependent ideal geometry paradigm. To utilize a new conformation-dependent backbone-geometry library (CDL) in protein refinements at atomic resolution, a script was written that creates a restraint file for the SHELXL refinement program. It was found that the use of this library allows models to be created that have a substantially better fit to main-chain bond angles and lengths without degrading their fit to the X-ray data even at resolutions near 1 Å. For models at much higher resolution (∼0.7 Å), the refined model for parts adopting single well occupied positions is largely independent of the restraints used, but these structures still showed much smaller r.m.s.d. residuals when assessed with the CDL. Examination of the refinement tests across a wide resolution range from 2.4 to 0.65 Å revealed consistent behavior supporting the use of the CDL as a next-generation restraint library to improve refinement. CDL restraints can be generated using the service at http://pgd.science.oregonstate.edu/cdl_shelxl/

  7. Conformational transitions of plasmid ds-DNA on ultrathin films of alkylamines on graphite

    Science.gov (United States)

    Falk, Caroline; Liang, Hua; Severin, Nikolai; Zhuang, Wei; Zauscher, Stefan; Rabe, Jürgen P.

    2015-03-01

    DNA replication is an important process in the human body. Replication of double-stranded (ds)-DNA requires its local melting into two single strands. DNA, when stretched in solution, overwinds and melts. This was argued to give insight onto the replication mechanism. It is difficult, however, to access the direct conformational changes during stretching in solution. Recent work demonstrated that this transition can be imaged with scanning force microscopy on a graphite surface that is coated with an alkylamine layer. ds-DNA can be controlled by an amphiphilic layer, since the DNA conformation depends on the amphiphile concentration. In particular we analyzed different DNA lengths on the same surface, and we found that at a specific concentration of octadecylamine the ds-DNA pUC19 plasmid ring splits into two single strands at one position. We will discuss methods to mark the DNA to determine the exact location at which the plasmid ring splits.

  8. Non vertical vibronic transitions in atom molecule collisions

    International Nuclear Information System (INIS)

    This thesis is mainly devoted to an experimental and theoretical study on vibronic transitions which occur in collisions between an alkali atom and several diatomic molecules. An experimental study on electron and ion production in repulsive Cs-CO and Cs-N2 collisions, and in Cs-NO and Cs-O2 non-repulsive collisions is presented. The experimental data are discussed in terms of some existing models. It is clear that a new consistent theory on vibronic transitions is needed to explain the experimental data. Such a theory is presented, and it is shown that some existing models are limiting cases of this theory. An experimental study on the relative probabilities for ion and electron production in collisions between a Na, K or Cs atom and an O2 or NO molecule is also described. These experiments suggest that the incident velocity of the alkali atoms has a predominant influence on the relative probabilities for ion and electron production in these collisions. (Auth.)

  9. Interface of transition metal oxides at the atomic scale

    Science.gov (United States)

    Shang, Tong-Tong; Liu, Xin-Yu; Gu, Lin

    2016-09-01

    Remarkable phenomena arise at well-defined heterostructures, composed of transition metal oxides, which is absent in the bulk counterpart, providing us a paradigm for exploring the various electron correlation effects. The functional properties of such heterostructures have attracted much attention in the microelectronic and renewable energy fields. Exotic and unexpected states of matter could arise from the reconstruction and coupling among lattice, charge, orbital and spin at the interfaces. Aberration-corrected scanning transmission electron microscopy (STEM) is a powerful tool to visualize the lattice structure and electronic structure at the atomic scale. In the present study some novel phenomena of oxide heterostructures at the atomic scale are summarized and pointed out from the perspective of electron microscopy.

  10. Laser Assisted Free-Free Transition in Electron - Atom Collision

    Science.gov (United States)

    Sinha, C.; Bhatia, A. K.

    2011-01-01

    Free-free transition is studied for electron-Hydrogen atom system in ground state at very low incident energies in presence of an external homogeneous, monochromatic and linearly polarized laser field. The incident electron is considered to be dressed by the laser in a non perturbative manner by choosing the Volkov solutions in both the channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the effect of electron exchange, short range as well as of the long range interactions. Laser assisted differential as well as elastic total cross sections are calculated for single photon absorption/emission in the soft photon limit, the laser intensity being much less than the atomic field intensity. A strong suppression is noted in the laser assisted cross sections as compared to the field free situations. Significant difference is noted in the singlet and the triplet cross sections.

  11. Resonantly enhanced Bragg-scattering spectroscopy of an atomic transition

    Science.gov (United States)

    Yang, Xudong; Qiao, Cuifang; Li, Chuanliang; Chen, Fenghua

    2016-07-01

    A novel resonantly enhanced Bragg-scattering (REBS) spectroscopy from a population difference grating (PDG) is reported. The PDG is formed by a standing-wave (SW) pump field, which periodically modulates the space population distributions of two levels in the 87Rb D1 line. Then, a probe beam, having identical frequency and orthogonal polarization with the SW pump field, is Bragg-scattered by the PDG. The research achievement shows that the Bragg-scattered light is strongest at an atomic transition, and forms an REBS spectrum with a high signal-to-noise ratio and sub-natural linewidth. The observed REBS can be applied in precise frequency measurements.

  12. Identifying allosteric fluctuation transitions between different protein conformational states as applied to Cyclin Dependent Kinase 2

    Directory of Open Access Journals (Sweden)

    Gu Jenny

    2007-02-01

    Full Text Available Abstract Background The mechanisms underlying protein function and associated conformational change are dominated by a series of local entropy fluctuations affecting the global structure yet are mediated by only a few key residues. Transitional Dynamic Analysis (TDA is a new method to detect these changes in local protein flexibility between different conformations arising from, for example, ligand binding. Additionally, Positional Impact Vertex for Entropy Transfer (PIVET uses TDA to identify important residue contact changes that have a large impact on global fluctuation. We demonstrate the utility of these methods for Cyclin-dependent kinase 2 (CDK2, a system with crystal structures of this protein in multiple functionally relevant conformations and experimental data revealing the importance of local fluctuation changes for protein function. Results TDA and PIVET successfully identified select residues that are responsible for conformation specific regional fluctuation in the activation cycle of Cyclin Dependent Kinase 2 (CDK2. The detected local changes in protein flexibility have been experimentally confirmed to be essential for the regulation and function of the kinase. The methodologies also highlighted possible errors in previous molecular dynamic simulations that need to be resolved in order to understand this key player in cell cycle regulation. Finally, the use of entropy compensation as a possible allosteric mechanism for protein function is reported for CDK2. Conclusion The methodologies embodied in TDA and PIVET provide a quick approach to identify local fluctuation change important for protein function and residue contacts that contributes to these changes. Further, these approaches can be used to check for possible errors in protein dynamic simulations and have the potential to facilitate a better understanding of the contribution of entropy to protein allostery and function.

  13. Notes on Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities

    OpenAIRE

    Hyun-Kyung Chung; Per Jönsson; Alexander Kramida

    2013-01-01

    Atomic structure and transition probabilities are fundamental physical data required in many fields of science and technology. Atomic physics codes are freely available to other community users to generate atomic data for their interest, but the quality of these data is rarely verified. This special issue addresses estimation of uncertainties in atomic structure and transition probability calculations, and discusses methods and strategies to assess and ensure the quality of theoretical atomic...

  14. Distinguishing Unfolding and Functional Conformational Transitions of Calmodulin Using Ultraviolet Resonance Raman Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Eric M.; Balakrishnan, G.; Squier, Thomas C.; Spiro, Thomas

    2014-06-14

    Calmodulin (CaM) is a ubiquitous moderator protein for calcium signaling in all eukaryotic cells. This small calcium-binding protein exhibits a broad range of structural transitions, including domain opening and folding-unfolding, that allow it to recognize a wide variety of binding partners in vivo. While the static structures of CaM associated with its various binding activities are fairly well known, it has been challenging to examine the dynamics of transition between these structures in real-time, due to a lack of suitable spectroscopic probes of CaM structure. In this paper, we examine the potential of ultraviolet resonance Raman (UVRR) spectroscopy for clarifying the nature of structural transitions in CaM. We find that the UVRR spectral change (with 229 nm excitation) due to thermal unfolding of CaM is qualitatively different from that associated with opening of the C-terminal domain in response to Ca2+ binding. This spectral difference is entirely due to differences in teritary contacts at the inter-domain tyrosine residue Tyr138, toward which other spectroscopic methods are not sensitive. We conclude that UVRR is ideally suited to identifying the different types of structural transitions in CaM and other proteins with conformation-sensitive tyrosine residues, opening a path to time-resolved studies of CaM dynamics using Raman spectroscopy.

  15. Ru nanostructure fabrication using an anodic aluminum oxide nanotemplate and highly conformal Ru atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Woo-Hee; Park, Sang-Joon; Son, Jong-Yeog; Kim, Hyungjun [Department of Material Science and Engineering, POSTECH Pohang University of Science and Technology, San 31, Hyoja-Dong, Nam-Gu, Pohang 790-784 (Korea, Republic of)

    2008-01-30

    We fabricated metallic nanostructures directly on Si substrates through a hybrid nanoprocess combining atomic layer deposition (ALD) and a self-assembled anodic aluminum oxide (AAO) nanotemplate. ALD Ru films with Ru(DMPD)(EtCp) as a precursor and O{sub 2} as a reactant exhibited high purity and low resistivity with negligible nucleation delay and low roughness. These good growth characteristics resulted in the excellent conformality for nanometer-scale vias and trenches. Additionally, AAO nanotemplates were fabricated directly on Si and Ti/Si substrates through a multiple anodization process. AAO nanotemplates with various hole sizes (30-100 nm) and aspect ratios (2:1-20:1) were fabricated by controlling the anodizing process parameters. The barrier layers between AAO nanotemplates and Si substrates were completely removed by reactive ion etching (RIE) using BCl{sub 3} plasma. By combining the ALD Ru and the AAO nanotemplate, Ru nanostructures with controllable sizes and shapes were prepared on Si and Ti/Si substrates. The Ru nanowire array devices as a platform for sensor devices exhibited befitting properties of good ohmic contact and high surface/volume ratio.

  16. Ru nanostructure fabrication using an anodic aluminum oxide nanotemplate and highly conformal Ru atomic layer deposition.

    Science.gov (United States)

    Kim, Woo-Hee; Park, Sang-Joon; Son, Jong-Yeog; Kim, Hyungjun

    2008-01-30

    We fabricated metallic nanostructures directly on Si substrates through a hybrid nanoprocess combining atomic layer deposition (ALD) and a self-assembled anodic aluminum oxide (AAO) nanotemplate. ALD Ru films with Ru(DMPD)(EtCp) as a precursor and O(2) as a reactant exhibited high purity and low resistivity with negligible nucleation delay and low roughness. These good growth characteristics resulted in the excellent conformality for nanometer-scale vias and trenches. Additionally, AAO nanotemplates were fabricated directly on Si and Ti/Si substrates through a multiple anodization process. AAO nanotemplates with various hole sizes (30-100 nm) and aspect ratios (2:1-20:1) were fabricated by controlling the anodizing process parameters. The barrier layers between AAO nanotemplates and Si substrates were completely removed by reactive ion etching (RIE) using BCl(3) plasma. By combining the ALD Ru and the AAO nanotemplate, Ru nanostructures with controllable sizes and shapes were prepared on Si and Ti/Si substrates. The Ru nanowire array devices as a platform for sensor devices exhibited befitting properties of good ohmic contact and high surface/volume ratio. PMID:21817499

  17. Giant modification of atomic transition probabilities induced by a magnetic field: forbidden transitions become predominant

    International Nuclear Information System (INIS)

    The magnetic field-induced giant modification of probabilities for seven components of 6S1/2, Fg = 3 → 6P3/2, Fe = 5 transition of the Cs D2 line, forbidden by selection rules, is observed experimentally for the first time. For the case of excitation with circularly polarized laser radiation, the probability of a Fg = 3, mF = −3 → Fe = 5, mF = −2 transition becomes the largest of 25 transitions of the Fg = 3 → Fe = 2,3,4,5 group in a wide-range magnetic field of 200–3200 G. Moreover, the modification is the largest among D2 lines of alkali metals. A half-wave-thick cell (the length along the beam propagation axis L = 426 nm) filled with Cs has been used in order to achieve sub-Doppler resolution, which allows the large number of atomic transitions that appear in the absorption spectrum to be separated when an external magnetic field is applied. For B > 3000 G the group of seven transitions Fg = 3 → Fe = 5 is completely resolved and is located at the high frequency level of Fg= 3 → Fe = 2,3,4 transitions. The applied theoretical model describes very well the experimental curves. (letters)

  18. Chemisorption of ordered atomic layers on a model transition metal

    International Nuclear Information System (INIS)

    The effect of chemisorption of ordered atomic layers with p(1x1), p(2x1), c(2x2), p(2x2), p(4x1), and c(4x2) structures on the (001) surface of a tight-binding (model transition) metal is investigated within the Newns-Anderson model using the Hartree-Fock Green's function formalism and the phase shift technique. The self-consistent adatom charge q, the heat of adsorption ΔE, and the change in the electronic density of states during chemisorption are calculated for the two binding sites (on-site and centered fourfold-site). Particular attention is paid to the H/W (001) system and the results are compared with the available experimental results. It is shown that the long-range order and adsorption geometry of the overlayers are of great importance for the electronic properties of the chemisorbed systems. (author)

  19. Conformation Transition and Thermal Properties Study of Silk Fibroin and Poly (ε-Caprolactone Blends

    Directory of Open Access Journals (Sweden)

    M. Srisa-Ard

    2008-01-01

    Full Text Available In this study, influence of intermolecular interactions between Silk Fibroin (SF and Poly (ε-Caprolactone (PCL in homogeneous blend form on SF conformation changes and thermal properties of the blends was investigated and discussed. The SF/PCL blends were prepared by solution blending and precipitating method, respectively. Dimethylsulfoxide and isopropanol were used as a solvent and a non-solvent, respectively. The blends were characterized by Fourier Transform Infrared Spectroscopy (FTIR, Differential Scanning Calorimetry (DSC, Thermo Gravimetry (TG and Scanning Electron Microscopy (SEM. Conformation transition of SF component from β-sheet to random coil forms can be induced by blending with PCL. Melting temperature and heat of melting of the PCL decreased as increasing the SF ratio. Thermal stability of the SF can be enhanced by blending with PCL. FTIR, DSC and TG results suggested that intermolecular hydrogen bonds were formed between SF and PCL molecules in the blends. Homogeneous morphology of blends was illustrated by SEM micrographs.

  20. [Effect of divalent metal ions on DNA conformational transitions in water-ethanol solutions].

    Science.gov (United States)

    Kas'ianenko, N A; Pereviazko, I Iu; Blokova, M I; Zyrianova, I M

    2008-01-01

    The influence of different MgCl2 and MnCl2 concentrations on DNA conformational transitions in water-ethanol solutions was studied. It was shown that the presence of magnesium ions in solution at a concentration of 5 x 10(-4) M did not influence the decrease in the size of DNA without change in its persistent length at an alcohol concentration of about 17 % v/v. In contrast, manganese ions prevent this change in DNA parameters. At sufficiently high ethanol concentrations, the compaction of DNA followed by its precipitation takes place, which is accompanied by an increase of scattering in solution. As the concentration of Mg2+ and Mn2+ in solution increases, this process is observed at lower ethanol concentrations. PMID:18543765

  1. The conformational transitions in organic solution on the cress seed gum nanoparticles production.

    Science.gov (United States)

    Taheri, Afsaneh; Razavi, Seyed M A

    2015-09-01

    The seeds of Lepidium sativum (garden cress) were selected as a new hydrocolloid source to fabricate cress seed gum nanoparticles (CSGN) by the desolvation method. The intrinsic viscosity of the CSGN solutions was measured to evaluate the conformational differences of the CSG resulted by the various production conditions. The intrinsic viscosity of CSGN solutions was estimated by using various models, i.e. Huggins, Kraemer, Tanglertpaibul-Rao and Higiro, and then the intrinsic viscosity was an objective function aimed at optimizing the conditions for the solubilization of CSG nanoparticles by the response surface method. The results indicated that among the conditions for the preparation of nanoparticles, acetone and gum concentrations had significant effects on the intrinsic viscosity of nanoparticles. Hereby, CSG served as a source of anionic polyelectrolyte molecules in dilute solutions with acetone-water mixtures. This compound goes on to display a coil-globule transition above a certain threshold of acetone. PMID:26143122

  2. Enhancing coherence in molecular spin qubits via atomic clock transitions

    Science.gov (United States)

    Shiddiq, Muhandis; Komijani, Dorsa; Duan, Yan; Gaita-Ariño, Alejandro; Coronado, Eugenio; Hill, Stephen

    2016-03-01

    Quantum computing is an emerging area within the information sciences revolving around the concept of quantum bits (qubits). A major obstacle is the extreme fragility of these qubits due to interactions with their environment that destroy their quantumness. This phenomenon, known as decoherence, is of fundamental interest. There are many competing candidates for qubits, including superconducting circuits, quantum optical cavities, ultracold atoms and spin qubits, and each has its strengths and weaknesses. When dealing with spin qubits, the strongest source of decoherence is the magnetic dipolar interaction. To minimize it, spins are typically diluted in a diamagnetic matrix. For example, this dilution can be taken to the extreme of a single phosphorus atom in silicon, whereas in molecular matrices a typical ratio is one magnetic molecule per 10,000 matrix molecules. However, there is a fundamental contradiction between reducing decoherence by dilution and allowing quantum operations via the interaction between spin qubits. To resolve this contradiction, the design and engineering of quantum hardware can benefit from a ‘bottom-up’ approach whereby the electronic structure of magnetic molecules is chemically tailored to give the desired physical behaviour. Here we present a way of enhancing coherence in solid-state molecular spin qubits without resorting to extreme dilution. It is based on the design of molecular structures with crystal field ground states possessing large tunnelling gaps that give rise to optimal operating points, or atomic clock transitions, at which the quantum spin dynamics become protected against dipolar decoherence. This approach is illustrated with a holmium molecular nanomagnet in which long coherence times (up to 8.4 microseconds at 5 kelvin) are obtained at unusually high concentrations. This finding opens new avenues for quantum computing based on molecular spin qubits.

  3. Enhancing coherence in molecular spin qubits via atomic clock transitions.

    Science.gov (United States)

    Shiddiq, Muhandis; Komijani, Dorsa; Duan, Yan; Gaita-Ariño, Alejandro; Coronado, Eugenio; Hill, Stephen

    2016-03-17

    Quantum computing is an emerging area within the information sciences revolving around the concept of quantum bits (qubits). A major obstacle is the extreme fragility of these qubits due to interactions with their environment that destroy their quantumness. This phenomenon, known as decoherence, is of fundamental interest. There are many competing candidates for qubits, including superconducting circuits, quantum optical cavities, ultracold atoms and spin qubits, and each has its strengths and weaknesses. When dealing with spin qubits, the strongest source of decoherence is the magnetic dipolar interaction. To minimize it, spins are typically diluted in a diamagnetic matrix. For example, this dilution can be taken to the extreme of a single phosphorus atom in silicon, whereas in molecular matrices a typical ratio is one magnetic molecule per 10,000 matrix molecules. However, there is a fundamental contradiction between reducing decoherence by dilution and allowing quantum operations via the interaction between spin qubits. To resolve this contradiction, the design and engineering of quantum hardware can benefit from a 'bottom-up' approach whereby the electronic structure of magnetic molecules is chemically tailored to give the desired physical behaviour. Here we present a way of enhancing coherence in solid-state molecular spin qubits without resorting to extreme dilution. It is based on the design of molecular structures with crystal field ground states possessing large tunnelling gaps that give rise to optimal operating points, or atomic clock transitions, at which the quantum spin dynamics become protected against dipolar decoherence. This approach is illustrated with a holmium molecular nanomagnet in which long coherence times (up to 8.4 microseconds at 5 kelvin) are obtained at unusually high concentrations. This finding opens new avenues for quantum computing based on molecular spin qubits. PMID:26983539

  4. Monte Carlo algorithm for calculating moments of atomic transition arrays

    International Nuclear Information System (INIS)

    A new method for calculating moments of atomic transition arrays is described. It is based on the collective vector method described in earlier publications. In this new approach a single collective state vector is generated from a single parent state vector encompassing the entire parent basis. The amplitudes of the basis vectors comprising the parent state vector are randomized. Thus it is representative of the entire parent manifold. We show that a statistical estimate of the transition moments of the array is given by a suitable combination of moments of the matrix element of the E1 (electric dipole) operator between the representative parent state vector and the collective state vector derived from it. Although the detailed characteristics of the dispersion in these statistical results are determined by the detailed characteristics of the Hamiltonian and the model space, we find that overall the dispersion decreases inversely as the square root of the dimension of the model space. This is in keeping with results obtained earlier for the Hamiltonian moments of nuclear systems and means, speaking broadly, the larger the problem the more accurate the method

  5. Finite-size scaling and conformal symmetry around the (2+1)-dimensional SU(2) deconfinement phase transition

    International Nuclear Information System (INIS)

    Conformal invariance at a second-order phase transition yields an exact finite-size scaling theory on a two-dimensional cylinderical geometry. We combine this two-dimensional conformal field theory with a numerical investigation of the deconfinement phase transition of (2 + 1)-dimensional SU(2) lattice gauge theory. Results of this study and a more general finite-size scaling analysis on square lattices yield excellent agreement with d = 2 Ising critical behavior, as has been conjectured on the basis of universality. (orig.)

  6. Finite size scaling and conformal symmetry around the (2+1)-dimensional SU(2) deconfinement phase transition

    International Nuclear Information System (INIS)

    Conformal invariance at a 2nd order phase transition yields an exact finite size scaling theory on a 2-dimensional cylindrical geometry. We combine this two-dimensional conformal field theory with a numerical investigation of the deconfinement phase transition of (2+1)-dimensional SU(2) lattice gauge theory. Results of this study and a more general finite size scaling analysis on square lattices yield excellent agreement with d=2 Ising critical behavior, as has been conjectured on the basis of universality. (orig.)

  7. Growth of highly conformal ruthenium-oxide thin films with enhanced nucleation by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ji-Yoon; Yeo, Seungmin [School of Materials Science and Engineering, Yeungnam University, Gyeongsan-si 712-749 (Korea, Republic of); Cheon, Taehoon [School of Materials Science and Engineering, Yeungnam University, Gyeongsan-si 712-749 (Korea, Republic of); Center for Core Research Facilities, Daegu Gyeongbuk Institute of Science and Technology, Dalseong-gun, Daegu 711-873 (Korea, Republic of); Kim, Soo-Hyun, E-mail: soohyun@ynu.ac.kr [School of Materials Science and Engineering, Yeungnam University, Gyeongsan-si 712-749 (Korea, Republic of); Kim, Min-Kyu; Kim, Hyungjun [School of Electrical and Electronic Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of); Hong, Tae Eun [Busan Center, Republic of Korea Basic Science Institute, 1275 Jisadong, Gangseogu, Busan 618-230 (Korea, Republic of); Lee, Do-Joong [School of Engineering, Brown University, Providence, RI 02912 (United States)

    2014-10-15

    Highlights: • Highly conformal RuO{sub 2} thin films were deposited using a zero-valent Ru precursor by atomic layer deposition (ALD). • Effects of deposition conditions on the formation of RuO{sub 2} phase were elucidated. • The performance as a bottom electrode of a metal–insulator-metal capacitor was evaluated. • The formation of a rutile-structured TiO{sub 2} on top of the ALD-RuO{sub 2} was demonstrated. - Abstract: Highly conformal and conductive RuO{sub 2} thin films were deposited without nucleation delay using atomic layer deposition (ALD) by zero-valent metallorganic precursor, (ethylbenzyl)(1,3-cyclohexadienyl)Ru(0) (EBCHDRu, C{sub 14}H{sub 18}Ru) and molecular oxygen (O{sub 2}) as a precursor and reactant, respectively. RuO{sub 2} thin films could be successfully prepared by controlling the process parameters, such as a reactant flow rate, a reactant pulsing time, a precursor pulsing time, and a deposition temperature. X-ray diffractometry, X-ray photoelectron spectroscopy, and secondary ion mass spectrometry analysis revealed that the formation of a RuO{sub 2} phase became favorable with increasing both the reactant flow rate and the pulsing time and with decreasing the precursor pulsing time and the deposition temperature. With the optimized pulsing conditions, the RuO{sub 2} film deposited at 225 °C had a tetragonal structure and exhibited excellent properties such as the low resistivity of 118 μΩ-cm, the high density of 6.85 g/cm{sup 3} close to the bulk value, and the negligible roughness of 0.33 nm. The growth rate of ALD-RuO{sub 2} was as high as 0.186 nm/cycle on the SiO{sub 2} substrate and the number of incubation cycles was negligible as 2. The film showed excellent step coverage of ∼100% onto 25-nm-width trench structures with an aspect ratio of 4.5. The ALD-RuO{sub 2} was highly stable up to annealing at 700 °C in both O{sub 2} and N{sub 2} ambient. Finally, the ALD-RuO{sub 2} film was evaluated as a bottom electrode of a

  8. Electric and magnetic dipole allowed transitions of atoms for three-dimensionally isotropic left handedness in a mixed atomic vapor

    Science.gov (United States)

    Shen, Jian Qi

    2014-03-01

    Since previous negative-index atomic media based on quantum optical approaches are highly lossy, a proposal for realizing a three-dimensionally isotropic left-handed atomic vapor medium is suggested based on a mechanism of incoherent gain assisted atomic transitions. Two three-level atomic systems are utilized for producing simultaneously negative permittivity and negative permeability, respectively, in the same frequency band. We suggest that fine and hyperfine level transitions of atoms (e.g., a hyperfine level transition in a hydrogen atomic system and a fine level transition in an alkali-metal atomic system) would be applicable to realization of such a negatively refracting atomic vapor. The attractive features of the present scenario include: i) three-dimensionally isotropic negative indices; ii) incoherent gain wave amplification in the negative-index atomic vapor; iii) tunable negative indices depending upon external fields. Such a left-handed quantum optical medium can serve as a supporting substrate for lossy negative-index materials for loss compensation. It can also be used in designing new quantum optical and photonic devices (e.g., a subwavelength focusing system and a negative-index superlens for perfect imaging) because of its attractive properties of three-dimensional isotropy and high-gain wave amplification.

  9. Transition from 2-D radiotherapy to 3-D conformal and intensity modulated radiotherapy

    International Nuclear Information System (INIS)

    Cancer is one of the leading causes of death globally and radiotherapy is currently an essential component in the management of cancer patients, either alone or in combination with surgery or chemotherapy, both for cure or palliation. It is now recognized that safe and effective radiotherapy service needs not only substantial capital investment in radiotherapy equipment and specially designed facilities but also continuous investment in maintenance and upgrading of the equipment to comply with the technical progress, but also in training the staff. The recent IAEA-TECDOC publication 'Setting up a Radiotherapy Programme: Clinical, Medical Physics, Radiation Protection and Safety Aspects' provides general guidelines for designing and implementing radiotherapy services in Member States. Advances in computer technology have enabled the possibility of transitioning from basic 2- dimensional treatment planning and delivery (2-D radiotherapy) to a more sophisticated approach with 3-dimensional conformal radiotherapy (3-D CRT). Whereas 2-D radiotherapy can be applied with simple equipment, infrastructure and training, transfer to 3-D conformal treatments requires more resources in technology, equipment, staff and training. A novel radiation treatment approach using Intensity Modulated Radiation Therapy (IMRT) that optimizes the delivery of radiation to irregularly shaped tumour volumes demands even more sophisticated equipment and seamless teamwork, and consequentially more resources, advanced training and more time for treatment planning and verification of dose delivery than 3-D CRT. Whereas 3-D CRT can be considered as a standard, IMRT is still evolving. Due to the increased interest of Member States to the modern application of radiotherapy the IAEA has received a number of requests for guidance coming from radiotherapy departments that wish to upgrade their facilities to 3-D CRT and IMRT through Technical Cooperation programme. These requests are expected to increase

  10. Thermoelectric material including conformal oxide layers and method of making the same using atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Jung Young; Ahn, Dongjoon; Salvador, James R.; Meisner, Gregory P.

    2016-06-07

    A thermoelectric material includes a substrate particle and a plurality of conformal oxide layers formed on the substrate particle. The plurality of conformal oxide layers has a total oxide layer thickness ranging from about 2 nm to about 20 nm. The thermoelectric material excludes oxide nanoparticles. A method of making the thermoelectric material is also disclosed herein.

  11. Chiral phase transition at finite temperature and conformal dynamics in large Nf QCD

    CERN Document Server

    Miura, Kohtaroh

    2011-01-01

    We investigate the chiral phase transition at finite temperature (T) in colour SU(Nc=3) Quantum Chromodynamics (QCD) with six species of fermions (Nf=6) in the fundamental representation by using lattice QCD with improved staggered fermions. By considering lattices with several temporal extensions Nt, we observe asymptotic scaling for Nt > 4. We then extract the dimensionless ratio Tc/Lambda_L (Lambda_L = Lattice Lambda-parameter) for Nf = 6 and Nf = 8, the latter relying on our earlier results. Further, we collect the critical couplings beta^c for the chiral phase transition at Nf = 0 (quenched), and Nf = 4 at a fixed Nt = 6. The results are consistent with enhanced fermionic screening at larger Nf. The Tc/Lambda_L depends very mildly on Nf in the Nf = 0 - 4 region, starts increasing at Nf = 6, and becomes significantly larger at Nf = 8, close to the edge of the conformal window. We discuss interpretations of these results as well as their possible interrelation with preconformal dynamics in the light of a f...

  12. Quantum chemical study of conformational preferences of intermediates and transition states in the alkaline hydrolysis of dimethyl phosphate

    International Nuclear Information System (INIS)

    The phosphate diester is a basic structure in DNA and RNA. The mechanism of phosphate diester hydrolysis is important for understanding the decomposition reactions of nucleic acids. In this study, we have explored the reaction pathway of alkaline hydrolysis of dimethyl phosphate, which is the simplest phosphate diester, with a hydroxide ion. Since the conformations of the intermediates and transition states reportedly influence the reaction mechanism of transacylation of methyl acetate with methoxide, we considered the conformational preferences on the alkaline hydrolysis of dimethyl phosphate, by using the most stable conformer as a reactant. Upon the reaction with hydroxide, a concerted reaction pathway was obtained in the gas phase, whereas a stepwise reaction pathway was obtained in water. As compared to the earlier study, our computation shows more stable conformations in the hydrolysis reactions than the previous study

  13. Special Issue on Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities

    OpenAIRE

    Per Jönsson; Hyun-Kyung Chung

    2013-01-01

    There exist several codes in the atomic physics community to generate atomic structure and transition probabilities freely and readily distributed to researchers outside atomic physics community, in plasma, astrophysical or nuclear physics communities. Users take these atomic physics codes to generate the necessary atomic data or modify the codes for their own applications. However, there has been very little effort to validate and verify the data sets generated by non-expert users. [...

  14. Origin of the transition voltage in gold–vacuum–gold atomic junctions

    KAUST Repository

    Wu, Kunlin

    2012-12-13

    The origin and the distance dependence of the transition voltage of gold-vacuum-gold junctions are investigated by employing first-principles quantum transport simulations. Our calculations show that atomic protrusions always exist on the electrode surface of gold-vacuum-gold junctions fabricated using the mechanically controllable break junction (MCBJ) method. The transition voltage of these gold-vacuum-gold junctions with atomically sharp electrodes is determined by the local density of states (LDOS) of the apex gold atom on the electrode surface rather than by the vacuum barrier shape. More specifically, the absolute value of the transition voltage roughly equals the rising edge of the LDOS peak contributed by the 6p atomic orbitals of the gold atoms protruding from the electrode surface, whose local Fermi level is shifted downwards when a bias voltage is applied. Since the LDOS of the apex gold atom depends strongly on the exact shape of the electrode, the transition voltage is sensitive to the variation of the atomic configuration of the junction. For asymmetric junctions, the transition voltage may also change significantly depending on the bias polarity. Considering that the occurrence of the transition voltage requires the electrode distance to be larger than a critical value, the interaction between the two electrodes is actually rather weak. Consequently, the LDOS of the apex gold atom is mainly determined by its local atomic configuration and the transition voltage only depends weakly on the electrode distance as observed in the MCBJ experiments. © 2013 IOP Publishing Ltd.

  15. Schlieren imaging of nano-scale atom-surface inelastic transition using a Fresnel biprism atom interferometer

    Science.gov (United States)

    Grucker, J.; Baudon, J.; Perales, F.; Dutier, G.; Bocvarski, V.; Karam, J.-C.; Vassilev, G.; Ducloy, M.

    2008-05-01

    Surface-induced exo-energetic inelastic transitions among atomic Zeeman states in a magnetic field (“van der Waals Zeeman” transitions) are useable as tuneable beam splitters. A transversally coherent atom beam impinging a pair of opposite surfaces (e.g. 2 edges of a slit or of an ensemble of periodic slits) gives rise to two coherently diffracted wave packets. Within the wave packet overlap, non-localised interference fringes of the Young-slit type are predicted. From the diffraction pattern observed in the Fraunhofer regime (Schlieren image), detailed information about the transition amplitude on a scale of a few nanometers should be derived.

  16. Derivation of the dipole approximation from the exact transition probabilities for hydrogen atoms

    International Nuclear Information System (INIS)

    The usual dipole approximation for the transition probabilities for hydrogen atoms is derived from the exact transition probabilities by considering j = 1 photons only, neglecting retardation, and using an identity derived from the wave equation for the radial wave function for the atom

  17. Blocking of diffusion transitions of metal atoms at excitation of weakly attenuating plasmons

    CERN Document Server

    Gorelov, B M; Ogenko, V M; Shalyapina, G M

    2001-01-01

    One studies blocking transitions of metal atoms in YBa sub 2 Cu sub 3 O sub 7 high-temperature superconductor at excitation of weakly attenuating acoustic plasmons and at thermodesorption of 01 atoms. Ni and Au atoms were as diffusates. YBa sub 2 Cu sub 3 O sub 7 sub - subdelta specimens were irradiated by 9.4 GHz frequency and 10 sup 4 W power pulsed UHF-field. Temperature dependences of diffusion coefficient of Ni and Au atoms prior and subsequent to UHF irradiation and thermodesorption of 0 atoms are analyzed. It is pointed out that subsequent to UHF irradiation resistance of a specimen increases near transition into superconducting state. One makes a conclusion that blocking of space and surface transitions of Ni and Au atoms results from accumulation a large number of interstitial atoms in the surface layer of crystallites

  18. Inelastic transitions of atoms and molecules induced by van der Waals interaction with a surface

    Science.gov (United States)

    Baudon, J.; Hamamda, M.; Boustimi, M.; Bocvarski, V.; Taillandier-Loize, T.; Dutier, G.; Perales, F.; Ducloy, M.

    2012-05-01

    Inelastic processes occuring in thermal-velocity metastable atoms and molecules passing at a mean distance (1-100 nm) are investigated. These processes are caused by the quadrupolar part of the van der Waals interaction: fine-structure transitions in atoms (Ar∗, Kr∗), rovibrational transitions in N2∗(3Σu+), transitions among magnetic sub-levels in the presence of a magnetic field.

  19. Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states.

    Science.gov (United States)

    Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

    2016-04-21

    Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments. PMID:27389209

  20. Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

    Science.gov (United States)

    Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

    2016-04-01

    Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

  1. Polyelectrolyte conformational transition in aqueous solvent mixture influenced by hydrophobic interactions and hydrogen bonding effects: PAA-water-ethanol.

    Science.gov (United States)

    Sappidi, Praveenkumar; Natarajan, Upendra

    2016-03-01

    Molecular dynamics simulations of poly(acrylic acid) PAA chain in water-ethanol mixture were performed for un-ionized and ionized cases at different degree-of-ionization 0%, 80% and 100% of PAA chain by Na(+) counter-ions and co-solvent (ethanol) concentration in the range 0-90vol% ethanol. Aspects of structure and dynamics were investigated via atom pair correlation functions, number and relaxation of hydrogen bonds, nearest-neighbor coordination numbers, and dihedral angle distribution function for back-bone and side-groups of the chain. With increase in ethanol concentration, chain swelling is observed for un-ionized chain (f=0) and on the contrary chain shrinkage is observed for partially and fully ionized cases (i.e., f=0.8 and 1). For un-ionized PAA, with increase in ethanol fraction ϕeth the number of PAA-ethanol hydrogen bonds increases while PAA-water decreases. Increase in ϕeth leads to PAA chain expansion for un-ionized case and chain shrinkage for ionized case, in agreement with experimental observations on this system. For ionized-PAA case, chain shrinkage is found to be influenced by intermolecular hydrogen bonding with water as well as ethanol. The localization of ethanol molecules near the un-ionized PAA backbone at higher levels of ethanol is facilitated by a displacement of water molecules indicating presence of specific ethanol hydration shell, as confirmed by results of the RDF curves and coordination number calculations. This behavior, controlled by hydrogen bonding provides a significant contribution to such a conformational transition behavior of the polyelectrolyte chain. The interactions between counter-ions and charges on the PAA chain also influence chain collapse. The underlying origins of polyelectrolyte chain collapse in water-alcohol mixtures are brought out for the first time via explicit MD simulations by this study. PMID:26803232

  2. X-ray transition yields of low-Z kaonic atoms produced in Kapton

    Energy Technology Data Exchange (ETDEWEB)

    Bazzi, M. [INFN, Laboratori Nazionali di Frascati, C.P. 13, Via E. Fermi 40, I-00044 Frascati (Roma) (Italy); Beer, G. [Department of Physics and Astronomy, University of Victoria, P.O. Box 1700 STN CNC, Victoria, BC V8W 2Y2 (Canada); Berucci, C. [INFN, Laboratori Nazionali di Frascati, C.P. 13, Via E. Fermi 40, I-00044 Frascati (Roma) (Italy); Stefan-Meyer-Institut für subatomare Physik, Boltzmanngasse 3, 1090 Wien (Austria); Bombelli, L. [Politecnico di Milano, Dipartimento di Elettronica e Informazione, Piazza L. da Vinci 32, I-20133 Milano (Italy); Bragadireanu, A.M. [INFN, Laboratori Nazionali di Frascati, C.P. 13, Via E. Fermi 40, I-00044 Frascati (Roma) (Italy); IFIN-HH, Institutul National pentru Fizica si Inginerie Nucleara Horia Hulubei, Reactorului 30, Magurele (Romania); Cargnelli, M. [Stefan-Meyer-Institut für subatomare Physik, Boltzmanngasse 3, 1090 Wien (Austria); Curceanu, C.; D' Uffizi, A. [INFN, Laboratori Nazionali di Frascati, C.P. 13, Via E. Fermi 40, I-00044 Frascati (Roma) (Italy); Fiorini, C. [Politecnico di Milano, Dipartimento di Elettronica e Informazione, Piazza L. da Vinci 32, I-20133 Milano (Italy); Ghio, F. [INFN Sezione di Roma I and Instituto Superiore di Sanita, I-00161 Roma (Italy); Guaraldo, C. [INFN, Laboratori Nazionali di Frascati, C.P. 13, Via E. Fermi 40, I-00044 Frascati (Roma) (Italy); Hayano, R.S. [University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo (Japan); Iliescu, M. [INFN, Laboratori Nazionali di Frascati, C.P. 13, Via E. Fermi 40, I-00044 Frascati (Roma) (Italy); Ishiwatari, T., E-mail: tomoichi.ishiwatari@assoc.oeaw.ac.at [Stefan-Meyer-Institut für subatomare Physik, Boltzmanngasse 3, 1090 Wien (Austria); Iwasaki, M. [RIKEN, Institute of Physical and Chemical Research, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); and others

    2013-10-23

    The X-ray transition yields of kaonic atoms produced in Kapton polyimide (C{sub 22}H{sub 10}N{sub 2}O{sub 5}) were measured for the first time in the SIDDHARTA experiment. X-ray yields of the kaonic atoms with low atomic numbers (Z=6,7, and 8) and transitions with high principal quantum numbers (n=5–8) were determined. The relative yields of the successive transitions in the same atoms and the yield ratios of carbon-to-nitrogen (C:N) and carbon-to-oxygen (C:O) for the same transitions were also determined. These X-ray yields provide important information for understanding the capture ratios and cascade mechanisms of kaonic atoms produced in a compound material, such as Kapton.

  3. X-ray transition yields of low-Z kaonic atoms produced in Kapton

    Science.gov (United States)

    Bazzi, M.; Beer, G.; Berucci, C.; Bombelli, L.; Bragadireanu, A. M.; Cargnelli, M.; Curceanu, C.; d'Uffizi, A.; Fiorini, C.; Ghio, F.; Guaraldo, C.; Hayano, R. S.; Iliescu, M.; Ishiwatari, T.; Iwasaki, M.; Kienle, P.; Levi Sandri, P.; Longoni, A.; Marton, J.; Okada, S.; Pietreanu, D.; Ponta, T.; Quaglia, R.; Romero Vidal, A.; Sbardella, E.; Scordo, A.; Shi, H.; Sirghi, D. L.; Sirghi, F.; Tatsuno, H.; Tudorache, A.; Tudorache, V.; Vazquez Doce, O.; Widmann, E.; Zmeskal, J.

    2013-10-01

    The X-ray transition yields of kaonic atoms produced in Kapton polyimide (C22H10N2O5) were measured for the first time in the SIDDHARTA experiment. X-ray yields of the kaonic atoms with low atomic numbers (Z=6,7, and 8) and transitions with high principal quantum numbers (n=5-8) were determined. The relative yields of the successive transitions in the same atoms and the yield ratios of carbon-to-nitrogen (C:N) and carbon-to-oxygen (C:O) for the same transitions were also determined. These X-ray yields provide important information for understanding the capture ratios and cascade mechanisms of kaonic atoms produced in a compound material, such as Kapton.

  4. X-ray transition yields of low-Z kaonic atoms produced in Kapton

    International Nuclear Information System (INIS)

    The X-ray transition yields of kaonic atoms produced in Kapton polyimide (C22H10N2O5) were measured for the first time in the SIDDHARTA experiment. X-ray yields of the kaonic atoms with low atomic numbers (Z=6,7, and 8) and transitions with high principal quantum numbers (n=5–8) were determined. The relative yields of the successive transitions in the same atoms and the yield ratios of carbon-to-nitrogen (C:N) and carbon-to-oxygen (C:O) for the same transitions were also determined. These X-ray yields provide important information for understanding the capture ratios and cascade mechanisms of kaonic atoms produced in a compound material, such as Kapton

  5. Local Softening as a Universal Feature of Conformational Transitions of Biological Macromolecules

    OpenAIRE

    Qu, Hao

    2012-01-01

    Conformational changes are essential to biological macromolecules because they are tightly coupled to function and dynamics of these macromolecules. In cells, under most occasions, the macromolecules are deformed rather than in free states as in solution, due to mechanical stresses exposed. It is therefore of great interest and importance to understand conformational changes associated with the macromolecules. More in details, the conformational changes of two types of macromolecules, DNA and...

  6. Magnetic anisotropies of late transition metal atomic clusters

    OpenAIRE

    Fernández-Seivane, Lucas; Ferrer, Jaime

    2006-01-01

    We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum and gold, using Density Functional Theory. Our results highlight the absolute need to include self-consistently the spin orbit interaction in any simulation of the magnetic properties of small atomic clusters, and a complete lack of universality in the magnetic anisotropy of small-sized atomic clusters.

  7. Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Yuqi; Wang, Jinan; Shao, Qiang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn; Zhu, Weiliang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [ACS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 (China); Shi, Jiye, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [UCB Pharma, 216 Bath Road, Slough SL1 4EN (United Kingdom)

    2015-03-28

    The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much less computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.

  8. Critically evaluated atomic transition probabilities for Ba I and Ba II

    International Nuclear Information System (INIS)

    Atomic transition probabilities for allowed and forbidden lines of Ba I and Ba II are tabulated, based on a critical evaluation of recent literature sources. The data are presented in multiplet format and are ordered by increasing excitation energies. (author)

  9. COMPREHENSIVE SPECTROSCOPIC DATA TABULATIONS AND PROGRESS IN THE COMPILATION OF ATOMIC TRANSITION PROBABILITIES

    OpenAIRE

    Wiese, W.

    1991-01-01

    The critical data compilation work as well as the bibliographical efforts of two data centers on atomic spectroscopy at the National Institute of Standards and Technology (formerly the National Bureau of Standards) are briefly reviewed. A complete listing of all current compilations on wavelengths, energy levels and transition probabilities is given. A recently completed large tabulation of atomic transition probabilities for the Fe-group elements comprising about 18000 lines is discussed in ...

  10. Some theoretical aspects of the group-IIIA-ion atomic clocks: Intercombination transition probabilities

    International Nuclear Information System (INIS)

    The main focus of this paper is the theoretical study of the 3P1→1S0 intercombination transition probabilities of the group-IIIA ions that are excellent candidates for high-accuracy atomic clocks. The importance of relativistic effects on the intercombination transition probabilities is made apparent by comparing their calculated values with those of the allowed 1P1→1S0 transition probabilities. In striking contrast to the allowed transition probabilities, the intercombination transition probabilities exhibit a strong Z dependence

  11. Quantum phase transition in an atomic Bose gas with a Feshbach resonance

    International Nuclear Information System (INIS)

    We show that in an atomic Bose gas near a Feshbach resonance a quantum phase transition occurs between a phase with only a molecular Bose-Einstein condensate and a phase with both an atomic and a molecular Bose-Einstein condensate. We show that the transition is characterized by an Ising order parameter. We also determine the phase diagram of the gas as a function of magnetic field and temperature: the quantum critical point extends into a line of finite temperature Ising transitions

  12. X-ray transition yields of low-Z kaonic atoms produced in Kapton

    CERN Document Server

    Bazzi, M; Berucci, C; Bombelli, L; Bragadireanu, A M; Cargnelli, M; Curceanu, C; d'Uffizi, A; Fiorini, C; Ghio, F; Guaraldo, C; Hayano, R S; Iliescu, M; Ishiwatari, T; Iwasaki, M; Kienle, P; Sandri, P Levi; Longoni, A; Marton, J; Okada, S; Pietreanu, D; Ponta, T; Quaglia, R; Vidal, A Romero; Sbardella, E; Scordo, A; Shi, H; Sirghi, D L; Sirghi, F; Tatsuno, H; Tudorache, A; Tudorache, V; Doce, O Vazquez; Widmann, E; Zmeskal, J

    2013-01-01

    The X-ray transition yields of kaonic atoms produced in Kapton polyimide (C22H10N2O5) were measured for the first time in the SIDDHARTA experiment. X-ray yields of the kaonic atoms with low atomic numbers (Z = 6, 7, and 8) and transitions with high principal quantum numbers (n = 5-8) were determined. The relative yield ratios of the successive transitions and those of carbon-to-nitrogen (C:N) and carbon-to-oxygen (C:O) were also determined. These X-ray yields provide important information for understanding the capture ratios and cascade mechanisms of kaonic atoms produced in a compound material, such as Kapton.

  13. Role of the Subunits Interactions in the Conformational Transitions in Adult Human Hemoglobin: an Explicit Solvent Molecular Dynamics Study

    CERN Document Server

    Yusuff, Olaniyi K; Bussi, Giovanni; Raugei, Simone

    2012-01-01

    Hemoglobin exhibits allosteric structural changes upon ligand binding due to the dynamic interactions between the ligand binding sites, the amino acids residues and some other solutes present under physiological conditions. In the present study, the dynamical and quaternary structural changes occurring in two unligated (deoxy-) T structures, and two fully ligated (oxy-) R, R2 structures of adult human hemoglobin were investigated with molecular dynamics. It is shown that, in the sub-microsecond time scale, there is no marked difference in the global dynamics of the amino acids residues in both the oxy- and the deoxy- forms of the individual structures. In addition, the R, R2 are relatively stable and do not present quaternary conformational changes within the time scale of our simulations while the T structure is dynamically more flexible and exhibited the T\\rightarrow R quaternary conformational transition, which is propagated by the relative rotation of the residues at the {\\alpha}1{\\beta}2 and {\\alpha}2{\\b...

  14. Off-resonant transitions in the collective dynamics of multi-level atomic ensembles

    DEFF Research Database (Denmark)

    Miroshnychenko, Yevhen; Mølmer, Klaus

    2013-01-01

    We study the contributions of off-resonant transitions to the dynamics of a system of N multi-level atoms sharing one excitation and interacting with the quantized vector electromagnetic field. The rotating wave approximation significantly simplifies the derivation of the equations of motion...... describing the collective atomic dynamics, but it leads to an incorrect expression for the dispersive part of the atom–atom interaction terms. For the case of two-level atoms and a scalar electromagnetic field, it turns out that the atom–atom interaction can be recovered correctly if integrals over the...... photon mode frequencies are extended to incorporate negative values. We explicitly derive the atom–atom interaction for multi-level atoms, coupled to the full vector electromagnetic field, and we recover also in this general case the validity of the results obtained by the extension to negative...

  15. Direct visualization of flow-induced conformational transitions of single actin filaments in entangled solutions

    CERN Document Server

    Kirchenbuechler, Inka; Kurniawan, Nicholas A; Koenderink, Gijsje H; Lettinga, M Paul

    2015-01-01

    While semi-flexible polymers and fibers are an important class of material due to their rich mechanical properties, it remains unclear how these properties relate to the microscopic conformation of the polymers. Actin filaments constitute an ideal model polymer system due to their micron-sized length and relatively high stiffness that allow imaging at the single filament level. Here we study the effect of entanglements on the conformational dynamics of actin filaments in shear flow. We directly measure the full three-dimensional conformation of single actin filaments, using confocal microscopy in combination with a counter-rotating cone-plate shear cell. We show that initially entangled filaments form disentangled orientationally ordered hairpins, confined in the flow-vorticity plane. In addition, shear flow causes stretching and shear alignment of the hairpin tails, while the filament length distribution remains unchanged. These observations explain the strain-softening and shear-thinning behavior of entangl...

  16. Laboratory atomic transition data for precise optical quasar absorption spectroscopy

    CERN Document Server

    Murphy, Michael T

    2013-01-01

    Quasar spectra reveal a rich array of important astrophysical information about galaxies which intersect the quasar line of sight. They also enable tests of the variability of fundamental constants over cosmological time and distance-scales. Key to these endeavours are the laboratory frequencies, isotopic and hyperfine structures of various metal-ion transitions. Here we review and synthesize the existing information about these quantities for 43 transitions which are important for measuring possible changes in the fine-structure constant, alpha, using optical quasar spectra, i.e. those of Na, Mg, Al, Si, Ca, Cr, Mn, Fe, Ni and Zn. We also summarize the information currently missing that precludes more transitions being used. We present an up-to-date set of coefficients, q, which define the sensitivity of these transitions to variations in alpha. New calculations of isotopic structures and q coefficients are performed for SiII and TiII, including SiII 1808 and TiII 1910.6/1910.9 for the first time. Finally, s...

  17. Transitioning from 2-D Radiation Therapy to 3-D Conformal Radiation Therapy and Intensity Modulated Radiation Therapy: Training Material

    International Nuclear Information System (INIS)

    The technology of radiation oncology has advanced very rapidly in recent years. However, the sophistication of technology available in individual radiation therapy centres varies dramatically throughout the world. Treatment capabilities with planar imaging and limited cross-sectional imaging support have been labelled as two dimensional radiation therapy (2-D RT). With increased use of more advanced cross-sectional imaging, the introduction of more complex dose calculation capabilities for treatment planning and more sophisticated treatment delivery procedures, three dimensional conformal radiation therapy (3-D CRT) can be provided. Further sophistication in treatment planning and treatment delivery capabilities enables intensity modulated radiation therapy (IMRT). Recognizing that huge disparities exist across the world, and in an attempt to aid in advancing institutional capabilities, the IAEA published ‘Transition from 2-D Radiotherapy to 3-D Conformal and Intensity Modulated Radiotherapy’ (IAEA-TECDOC-1588) in May 2008. Divided into two parts — on CRT and on IMRT — the publication provides guidelines on the transition from 2-D RT through 3-D CRT to IMRT. It is recognized that 3-D CRT is the standard of care in most radiation treatment processes and that IMRT technologies are still evolving. The publication provides clear guidelines and highlights the milestones to be achieved when transitioning from 2-D RT to 3-D CRT and IMRT. While IAEA-TECDOC-1588 provides comprehensive guidelines and milestones, the present publication provides training materials to aid professionals in the continuing education required for the implementation of more advanced treatment capabilities, especially 3-D CRT. These materials are based on the results of two consultants meetings organized by the IAEA in 2009 and 2010, primarily focused on providing guidance on what training materials were available or needed to be developed, with a special emphasis on transitioning from 2-D

  18. Probing an Excited-State Atomic Transition Using Hyperfine Quantum Beat Spectroscopy

    CERN Document Server

    Wade, Christopher G; Keaveney, James; Adams, Charles S; Weatherill, Kevin J

    2014-01-01

    We describe a method to observe the dynamics of an excited-state transition in a room temperature atomic vapor using hyperfine quantum beats. Our experiment using cesium atoms consists of a pulsed excitation of the D2 transition, and continuous-wave driving of an excited-state transition from the 6P$_{3/2}$ state to the 7S$_{1/2}$ state. We observe quantum beats in the fluorescence from the 6P$_{3/2}$ state which are modified by the driving of the excited-state transition. The Fourier spectrum of the beat signal yields evidence of Autler-Townes splitting of the 6P$_{3/2}$, F = 5 hyperfine level and Rabi oscillations on the excited-state transition. A detailed model provides qualitative agreement with the data, giving insight to the physical processes involved.

  19. Transition Properties of Low Lying States in Atomic Indium

    CERN Document Server

    Sahoo, B K

    2011-01-01

    We present here the results of our relativistic many-body calculations of various properties of the first six low-lying excited states of indium. The calculations were performed using the relativistic coupled-cluster method in the framework of the singles, doubles and partial triples approximation. We obtain a large lifetime ~10s for the [4p^6]5s^2 5p_{3/2} state, which had not been known earlier. Our precise results could be used to shed light on the reliability of the lifetime measurements of the excited states of atomic indium that we have considered in the present work.

  20. Clock-transition spectrum of 171Yb atoms in a one-dimensional optical lattice

    International Nuclear Information System (INIS)

    An optical atomic clock with 171Yb atoms is devised and tested. By using a two-stage Doppler cooling technique, the 171Yb atoms are cooled down to a temperature of 6±3 μK, which is close to the Doppler limit. Then, the cold 171Yb atoms are loaded into a one-dimensional optical lattice with a wavelength of 759 nm in the Lamb—Dicke regime. Furthermore, these cold 171Yb atoms are excited from the ground-state 1S0 to the excited-state 3P0 by a clock laser with a wavelength of 578 nm. Finally, the 1S0–3P0 clock-transition spectrum of these 171Yb atoms is obtained by measuring the dependence of the population of the ground-state 1S0 upon the clock-laser detuning. (general)

  1. Distinct conformations of the kinesin Unc104 neck regulate a monomer to dimer motor transition

    OpenAIRE

    Al-Bassam, Jawdat; Cui, Yujia; Klopfenstein, Dieter; Carragher, Bridget O.; Vale, Ronald D.; Milligan, Ronald A.

    2003-01-01

    Caenhorhabditis elegans Unc104 kinesin transports synaptic vesicles at rapid velocities. Unc104 is primarily monomeric in solution, but recent motility studies suggest that it may dimerize when concentrated on membranes. Using cryo-electron microscopy, we observe two conformations of microtubule-bound Unc104: a monomeric state in which the two neck helices form an intramolecular, parallel coiled coil; and a dimeric state in which the neck helices form an intermolecular coiled coil. The intram...

  2. Conformation and dynamics of biopharmaceuticals: transition of mass spectrometry-based tools from academe to industry

    OpenAIRE

    Kaltashov, Igor A.; Bobst, Cedric E.; Abzalimov, Rinat R.; Berkowitz, Steven A; Houde, Damian

    2009-01-01

    Mass spectrometry plays a very visible role in biopharmaceutical industry, although its use in development, characterization and quality control of protein drugs is mostly limited to the analysis of covalent structure (amino acid sequence and post-translational modifications). Despite the centrality of protein conformation to biological activity, stability and safety of biopharmaceutical products, the expanding arsenal of mass spectrometry-based methods that are currently available to probe h...

  3. The substrate-driven transition to an inward-facing conformation in the functional mechanism of the dopamine transporter.

    Directory of Open Access Journals (Sweden)

    Jufang Shan

    Full Text Available BACKGROUND: The dopamine transporter (DAT, a member of the neurotransmitter:Na(+ symporter (NSS family, terminates dopaminergic neurotransmission and is a major molecular target for psychostimulants such as cocaine and amphetamine, and for the treatment of attention deficit disorder and depression. The crystal structures of the prokaryotic NSS homolog of DAT, the leucine transporter LeuT, have provided critical structural insights about the occluded and outward-facing conformations visited during the substrate transport, but only limited clues regarding mechanism. To understand the transport mechanism in DAT we have used a homology model based on the LeuT structure in a computational protocol validated previously for LeuT, in which steered molecular dynamics (SMD simulations guide the substrate along a pathway leading from the extracellular end to the intracellular (cytoplasmic end. METHODOLOGY/PRINCIPAL FINDINGS: Key findings are (1 a second substrate binding site in the extracellular vestibule, and (2 models of the conformational states identified as occluded, doubly occupied, and inward-facing. The transition between these states involve a spatially ordered sequence of interactions between the two substrate-binding sites, followed by rearrangements in structural elements located between the primary binding site and the cytoplasmic end. These rearrangements are facilitated by identified conserved hinge regions and a reorganization of interaction networks that had been identified as gates. CONCLUSIONS/SIGNIFICANCE: Computational simulations supported by information available from experiments in DAT and other NSS transporters have produced a detailed mechanistic proposal for the dynamic changes associated with substrate transport in DAT. This allosteric mechanism is triggered by the binding of substrate in the S2 site in the presence of the substrate in the S1 site. Specific structural elements involved in this mechanism, and their roles in the

  4. Two-colour three-photon transitions in a hydrogen atom embedded in Debye plasmas

    International Nuclear Information System (INIS)

    We sketch two-colour three-photon bound-bound transitions in hydrogen atoms embedded in weakly coupled plasmas. In the present context, analytical wavefunctions are used for initial and final states along with the pseudostate summation technique for intermediate states. The analytical wavefunctions are obtained from the modified wavefunctions for the screening Coulomb potential (Debye model) using the Ritz variation method. The resonance enhancement frequencies are varied with the Debye length. The results reveal plasma effects on the three-photon bound-bound transition amplitudes for the plasma-imbedded hydrogen atom.

  5. Hyperfine-induced electric dipole contributions to the electric octupole and magnetic quadrupole atomic clock transitions

    CERN Document Server

    Dzuba, V A

    2016-01-01

    Hyperfine-induced electric dipole contributions may significantly increase probabilities of otherwise very weak electric octupole and magnetic quadrupole atomic clock transitions (e.g. transitions between $s$ and $f$ electron orbitals). These transitions can be used for exceptionally accurate atomic clocks, quantum information processing and search for dark matter. They are very sensitive to new physics beyond the Standard Model, such as temporal variation of the fine structure constant, the Lorentz invariance and Einstein equivalence principle violation. We formulate conditions under which the hyperfine-induced electric dipole contribution dominates. Due to the hyperfine quenching the electric octupole clock transition in $^{173}$Yb$^+$ is two orders of magnitude stronger than that in currently used $^{171}$Yb$^+$. Some enhancement is found in $^{143}$Nd$^{13+}$, $^{149}$Pm$^{14+}$, $^{147}$Sm$^{14+}$, and $^{147}$Sm$^{15+}$ ions.

  6. Observation of Aubry-type transition in finite atom chains via friction.

    Science.gov (United States)

    Bylinskii, Alexei; Gangloff, Dorian; Counts, Ian; Vuletić, Vladan

    2016-07-01

    The highly nonlinear many-body physics of a chain of mutually interacting atoms in contact with a periodic substrate gives rise to complex static and dynamical phenomena, such as structural phase transitions and friction. In the limit of an infinite chain incommensurate with the substrate, Aubry predicted a transition with increasing substrate potential, from the chain's intrinsic arrangement free to slide on the substrate, to a pinned arrangement favouring the substrate pattern. So far, the Aubry transition has not been observed. Here, using spatially resolved position and friction measurements of cold trapped ions in an optical lattice, we observed a finite version of the Aubry transition and the onset of its hallmark fractal atomic arrangement. Notably, the observed critical lattice depth for few-ion chains agrees well with the infinite-chain prediction. Our results elucidate the connection between competing ordering patterns and superlubricity in nanocontacts-the elementary building blocks of friction. PMID:26998915

  7. The Calculations of Oscillator Strengths and Transition Probabilities for Atomic Fluorine

    OpenAIRE

    ÇELİK, Gültekin; KILIÇ, H. Şükür; Akin, Erhan

    2006-01-01

    Oscillator strengths for transitions between individual lines belonging to some doublet and quartet terms, and multiplet transition probabilities of atomic fluorine have been calculated using weakest bound electron potential model theory (WBEPMT). In the determination of relevant parameters, we employed numerical non-relativistic Hartree-Fock (NRHF) wave functions for expectation values of radii and the necessary energy values have been taken from experimental energy data in the liter...

  8. Mean field dynamics of superfluid-insulator phase transition in a gas of ultra cold atoms

    OpenAIRE

    Zakrzewski, Jakub

    2004-01-01

    A large scale dynamical simulation of the superfluid to Mott insulator transition in the gas of ultra cold atoms placed in an optical lattice is performed using the time dependent Gutzwiller mean field approach. This approximate treatment allows us to take into account most of the details of the recent experiment [Nature 415, 39 (2002)] where by changing the depth of the lattice potential an adiabatic transition from a superfluid to a Mott insulator state has been reported. Our simulations re...

  9. M1 and E2 transitions in the ground-state configuration of atomic manganese

    International Nuclear Information System (INIS)

    Using the multiconfiguration Hartree-Fock approximation within the framework of the Breit-Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree-Fock (HFR) approximation, we have calculated the forbidden transition (M1 and E2) parameters such as transition energies, logarithmic weighted oscillator strengths and transition probabilities between the fine-structure levels in the ground-state configuration of 3d54s2 for atomic manganese (Mn I, Z = 25). A discussion of these calculations for manganese using MCHF+BP and HFR methods is given here. (author)

  10. 1 and 2 transitions in the ground-state configuration of atomic manganese

    Indian Academy of Sciences (India)

    S Kabakçi; B Karaçoban Usta; L Özdemir

    2015-10-01

    Using the multiconfiguration Hartree–Fock approximation within the framework of the Breit–Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree–Fock (HFR) approximation, we have calculated the forbidden transition (1 and 2) parameters such as transition energies, logarithmic weighted oscillator strengths and transition probabilities between the fine-structure levels in the ground-state configuration of 3d5 4s2 for atomic manganese (Mn I, Z =25). A discussion of these calculations for manganese using MCHF+BP and HFR methods is given here.

  11. Transition rates and transition rate diagrams in atomic emission spectroscopy: A review

    International Nuclear Information System (INIS)

    In low pressure plasmas with low electron densities, such as glow discharges, radiative de-excitation is a major de-excitation process of most excited states. Their relative de-excitation rates can be determined by emission spectroscopy, making it possible to study excitation processes in these discharges. This is in contrast to denser plasmas, in which such considerations are usually based on relative populations of excited states and concepts related to thermodynamic equilibrium. In the approach using reaction rates rather than populations, a convenient tool is the recently introduced formalism of transition rate diagrams. This formalism is reviewed, its relevance to different plasmas is discussed and some recent results on glow discharge excitation of manganese, copper and iron ions are presented. The prospects for the use of this formalism for the comparison of rate constants and cross sections for charge transfer reactions with argon ions of elements of interest in analytical glow discharge spectroscopy are discussed. - Highlights: • Radiative deexcitation is a major deexcitation process in some plasmas. • Rates of radiative transitions can be presented in transition rate diagrams. • Transition rate diagrams can be calculated based on emission spectra. • Transition rate diagrams can indicate collisional excitation processes. • Transition rate diagrams of Fe II, Cu II, Mn II in a glow discharge plasma are reviewed

  12. Interfacing transitions of different alkali atoms and telecom bands using one narrowband photon pair source

    CERN Document Server

    Schunk, Gerhard; Strekalov, Dmitry V; Förtsch, Michael; Sedlmeir, Florian; Schwefel, Harald G L; Göbelt, Manuela; Christiansen, Silke; Leuchs, Gerd; Marquardt, Christoph

    2015-01-01

    Photon-atom coupling, in particular for proposed quantum repeater schemes, requires pure and versatile sources of quantum light. Here we demonstrate coupling to alkali dipole transitions in the near-infrared with a tunable source of photon pairs generated via spontaneous parametric down-conversion in a whispering-gallery mode resonator (WGMR). We have developed novel wavelength tuning mechanisms, which allow for a coarse step-wise central wavelength tuning from 790 nm to 1630 nm as well as continuous tuning with MHz resolution. We demonstrate the compatibility of our source with atomic transitions, such as the D1 line of rubidium at 795 nm (idler at 1608 nm) and cesium at 895\\,nm (idler at 1312 nm). At the cesium D1 transition, we exemplarily show a continuous scanning of the signal wavelength over the Doppler-broadened absorption line, and finally a heralded single photon spectroscopy of the atomic decay. Providing this flexibility in connecting various atomic transitions with telecom wavelengths, we demonst...

  13. Orientational invariance of the rotational transition probability in the sudden approximation. [atom-molecule collisions

    Science.gov (United States)

    Stallcop, J. R.

    1974-01-01

    Semiclassical collisions of an atom with a rigid-rotor molecule are examined in the sudden approximation. The rotational transition probability is shown to be invariant with respect to the choice of orientation for the molecular coordinate system; this fact contradicts recently reported results of a computer analysis. The present analysis may lead to an improved interpretation of recent molecular beam measurements.

  14. On cross sections of intercombination transitions between high-excited levels in electron-atom collisions

    International Nuclear Information System (INIS)

    The cross sections of intercombination transitions (ICT) between high-excited levels of atoms during the collisions of the latter with electrons are considered. A method is proposed for calculating ICT cross sections which are orbital quantum number totals. A comparison with the cross section calculated within the scope of quasiclassic approach is performed. Both methods yield close results

  15. Structural fluctuation and atom-permutation in transition-metal clusters

    International Nuclear Information System (INIS)

    The atomic structure and thermodynamic properties of transition-metal clusters containing N atoms are investigated for N=6 and 7 using the method of molecular dynamics, where Gupta's potential taking into account many-body interaction is employed. The caloric curve (total energy-temperature curve) and the structural fluctuations are studied. The 'fluctuating state' is found for N=6 in the region of the temperature near below the melting point, where clusters undergo structural transition from one isomer to others without making any topological change. The fluctuating state differs from the coexistence state in that the former involves no atomic diffusion, and goes to a structural phase transition of the bulk when N is increased. On the other hand, the motion of atom-permutation is found in the low-temperature region of the liquid state, being induced by the cooperative motion of two atoms. It is discussed that such a motion easily occurs along the surface and may be considered to be one of the characteristics of small clusters. The fluctuating state is discussed in relation to the structural fluctuation of gold clusters observed experimentally. (orig.)

  16. Thermodynamic Analysis of the Conformational Transition in Aqueous Solutions of Isotactic and Atactic Poly(Methacrylic Acid and the Hydrophobic Effect

    Directory of Open Access Journals (Sweden)

    Ksenija Kogej

    2016-04-01

    Full Text Available The affinity of amphiphilic compounds for water is important in various processes, e.g., in conformational transitions of biopolymers, protein folding/unfolding, partitioning of drugs in the living systems, and many others. Herein, we study the conformational transition of two isomer forms of poly(methacrylic acid (PMA, isotactic (iPMA and atactic (aPMA, in water. These isomers are chemically equivalent and differ only in the arrangement of functional groups along the chain. A complete thermodynamic analysis of the transition of the PMA chains from the compact to the extended form (comprising the conformational transition in water in the presence of three alkali chlorides is conducted by determining the free energy, enthalpy, and entropy changes of the process as a function of temperature, and therefrom also the heat capacity change. The heat capacity change of the transition is positive (+20 J/K mol for aPMA and negative (−50 J/K mol for iPMA. This result suggests a different affinity of PMA isomers for water. The conformational transition of iPMA is parallel to the transfer of polar solutes into water, whereas that of aPMA agrees with the transfer of nonpolar solutes into water.

  17. Hyperfine-induced electric dipole contributions to the electric octupole and magnetic quadrupole atomic clock transitions

    Science.gov (United States)

    Dzuba, V. A.; Flambaum, V. V.

    2016-05-01

    Hyperfine-induced electric dipole contributions may significantly increase probabilities of otherwise very weak electric octupole and magnetic quadrupole atomic clock transitions (e.g., transitions between s and f electron orbitals). These transitions can be used for exceptionally accurate atomic clocks, quantum information processing, and the search for dark matter. They are very sensitive to new physics beyond the standard model, such as temporal variation of the fine-structure constant, the Lorentz invariance, and Einstein equivalence principle violation. We formulate conditions under which the hyperfine-induced electric dipole contribution dominates and perform calculations of the hyperfine structure and E3, M2 and the hyperfine-induced E1 transition rates for a large number of atoms and ions of experimental interest. Due to the hyperfine quenching the electric octupole clock transition in +173Yb is 2 orders of magnitude stronger than that in currently used +171Yb. Some enhancement is found in 13+143Nd, 14+149Pm, 14+147Sm, and 15+147Sm ions.

  18. Anthrax Edema Factor: An Ion-Adaptive Mechanism of Catalysis with Increased Transition-State Conformational Flexibility.

    Science.gov (United States)

    Jara, Gabriel E; Martínez, Leandro

    2016-07-14

    Edema Factor (EF) is one of three major toxins of anthrax. EF is an adenylyl cyclase that disrupts cell signaling by accelerating the conversion of ATP into cyclic-AMP. EF has a much higher catalytic rate than that of mammalian adenylyl cyclases (mACs). Crystal structures were obtained for mACs and EF, but the molecular basis for different catalytic activities remained poorly understood. In particular, the arrangement of the active site in EF is unclear in what concerns the number of ions present and the conformation of the substrate. Here, we use quantum mechanics-molecular mechanics simulations to estimate the free-energy profiles for the reaction catalyzed by EF and a mAC. We found that EF catalysis is possible, and faster than that of mACs, in both one and two Mg(2+)-ion-binding modes, providing adaptive plasticity to host-cell environments. In both enzymes, the reaction mechanisms are highly associative. However, mechanistic differences exist. In the mAC, the nucleophile oxygen (ATP-O3') is consistently coordinated to one of the Mg(2+) ions, increasing its acidity. In EF, on the other hand, this coordination is eventual and not essential for the reaction to proceed. The persistent coordination of O3' to the ion is favored in mACs by a greater ion partial charge. In EF, the reduced acidity of the O3' oxygen is compensated by the presence of the His351 residue for proton abstraction. As proton transfer in EF does not require persistent attachment of the substrate to an ion, the substrate (ATP) and transition state display greater conformational flexibilities. These greater flexibilities allow the sampling of lower-energy conformations and might represent an entropic advantage for catalytic efficiency. PMID:27260163

  19. Molecular dynamics simulation of phosphorylation-induced conformational transitions in the mycobacterium tuberculosis response regulator PrrA

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Guo [Los Alamos National Laboratory; Mcmahon, Benjamin H [Los Alamos National Laboratory; Tung, Chang - Shung [Los Alamos National Laboratory

    2008-01-01

    Phosphorylation-activated modulation of response regulators (RR) is predominantly used by bacteria as a strategy in regulating their two-component signaling (TCS) systems, the underlying molecular mechanisms are however far from fully understood. In this work we have conducted a molecular dynamics (MD) simulation of the phosphorylation-induced conformational transitions of RRs with the Mycobacterium Tuberculosis PrrA as a particular example. Starting from the full-length inactive structure of PrrA we introduced a local disturbance by phosphorylating the conserved aspartic acid residue, Asp-58, in the regulatory domain. A Go-model-type algorithm packaged with AMBER force fields was then applied to simulate the dynamics upon phosphorylation. The MD simulation shows that the phosphorylation of Asp-58 facilitates PrrA, whose inactive state has a compact conformation with a closed interdomain interface, to open up with its interdomain separation being increased by an average of about 1.5 {angstrom} for a simulation of 20 ns. The trans-activation loop, which is completely buried within the interdomain interface in the inactive PrrA, is found to become more exposed with the phosphorylated structure as well. These results provide more structural details of how the phosphorylation of a local aspartate activates PrrA to undergo a global conformational rearrangement toward its extended active state. This work also indicates that MD simulations can serve as a fast tool to unravel the regulation mechanisms of all RRs, which is especially valuable when the structures of full-length active RRs are currently unavailable.

  20. Study on the clock-transition spectrum of cold 171Yb ytterbium atoms

    International Nuclear Information System (INIS)

    We present a detailed study of the clock-transition spectrum of cold 171Yb ytterbium atoms in a 1D optical lattice. A typical clock-transition spectrum with a carrier-sideband structure is observed. After minimizing the power broadening effect and compensating the stray magnetic field, the carrier linewidth is narrowed to about 16 Hz for a 60 ms interrogation time. By increasing the interrogation time to 150 ms, the linewidth is further reduced to 6.8 Hz. By applying the bias magnetic field parallel to the clock-laser polarization, a two-peak spectrum corresponding to two π transitions is obtained. Finally, spin polarization of atoms to a single desired Zeeman sublevel of the ground state is also demonstrated. The presented results will be very useful for developing better optical lattice clocks. (letter)

  1. Tracking Transitions in Spider Wrapping Silk Conformation and Dynamics by (19)F Nuclear Magnetic Resonance Spectroscopy.

    Science.gov (United States)

    Sarker, Muzaddid; Orrell, Kathleen E; Xu, Lingling; Tremblay, Marie-Laurence; Bak, Jessi J; Liu, Xiang-Qin; Rainey, Jan K

    2016-05-31

    Aciniform silk protein (AcSp1) is the primary component of wrapping silk, the toughest of the spider silks because of a combination of high tensile strength and extensibility. Argiope trifasciata AcSp1 contains a core repetitive domain with at least 14 homogeneous 200-amino acid units ("W" units). Upon fibrillogenesis, AcSp1 converts from an α-helix-rich soluble state to a mixed α-helical/β-sheet conformation. Solution-state nuclear magnetic resonance (NMR) spectroscopy allowed demonstration of variable local stability within the W unit, but comprehensive characterization was confounded by spectral overlap, which was exacerbated by decreased chemical shift dispersion upon denaturation. Here, (19)F NMR spectroscopy, in the context of a single W unit (W1), is applied to track changes in structure and dynamics. Four strategic positions in the W unit were mutated to tryptophan and biosynthetically labeled with 5-fluorotryptophan (5F-Trp). Simulated annealing-based structure calculations implied that these substitutions should be tolerated, while circular dichroism (CD) spectroscopy and (1)H-(15)N chemical shift displacements indicated minimal structural perturbation in W1 mutants. Fiber formation by W2 concatemers containing 5F-Trp substitutions in both W units demonstrated retention of functionality, a somewhat surprising finding in light of sequence conservation between species. Each 5F-Trp-labeled W1 exhibited a unique (19)F chemical shift, line width, longitudinal relaxation time constant (T1), and solvent isotope shift. Perturbation to (19)F chemical shift and nuclear spin relaxation parameters reflected changes in the conformation and dynamics at each 5F-Trp site upon addition of urea and dodecylphosphocholine (DPC). (19)F NMR spectroscopy allowed unambiguous localized tracking throughout titration with each perturbant, demonstrating distinct behavior for each perturbant not previously revealed by heteronuclear NMR experiments. PMID:27153372

  2. Tables of Transition Probabilities and Branching Ratios for Electric Dipole Transitions Between Arbitrary Levels of Hydrogen-Like Atoms

    Science.gov (United States)

    Omidvar, K.

    1980-01-01

    Branching ratios in hydrogen-like atoms due to electric-dipole transitions are tabulated for the initial principal and angular momentum quantum number n, lambda, and final principal and angular momentum quantum numbers n, lambda. In table 1, transition probabilities are given for transitions n, lambda, yields n, where sums have been made with respect to lambda. In this table, 2 or = n' or = 10, o or = lambda' or = n'-1, and 1 or = n or = n'-1. In addition, averages with respect to lambda' and sums with respect to n, and lifetimes are given. In table 2, branching ratios are given for transitions n' lambda' yields ni, where sums have been made with respect to lambda. In these tables, 2 or = n' or = 10, 0 or = lambda', n'-1, and 1 or = n or = n'-1. Averages with respect to lambda' are also given. In table 3, branching ratios are given for transitions n' lambda' yields in lambda, where 1 or = n or = 5, 0 or = lambda or = n-1, n n' or = 15, and 0 or = lambda' or = n(s), where n(s), is the smaller of the two numbers n'-1 and 6. Averages with respect to lambda' are given.

  3. Inhomogeneous broadening of optical transitions of 87Rb atoms in an optical nanofiber trap

    CERN Document Server

    Lee, J; Hoffman, J E; Orozco, L A; Rolston, S L

    2014-01-01

    We experimentally demonstrate optical trapping of 87Rb atoms using a two-color evanescent field around an optical nanofiber. In our trapping geometry, a blue-detuned traveling wave whose polarization is nearly parallel to the polarization of a red-detuned standing wave produce significant vector light shifts that lead to broadening of the absorption profile of a near-resonant beam at the trapping site. A model that includes scalar, vector, and tensor light shifts of the probe transition $5S_{1/2}$-$5P_{3/2}$ from the trapping beams; weighted by the temperature-dependent position of the atoms in the trap qualitatively describe the observed asymmetric profile, and explained differences with previous experiments that used Cs atoms. The model provides a consistent way to extract the number of atoms in the trap.

  4. Generation of multi-atom W states via Raman transition in an optical cavity

    International Nuclear Information System (INIS)

    A simple scheme is proposed to generate the W state of N λ-type neutral atoms trapped in an optical cavity via Raman transition. Conditional on no photon leakage from the cavity, the N-qubit W state can be prepared perfectly by turning on a classical coupling field for an appropriate time. Compared with the previous ones, our scheme requires neither individual laser addressing of the atoms, nor demand for controlling N atoms to go through an optical cavity simultaneously with a constant velocity. We investigate the influence of cavity decay using the quantum jump approach and show that the preparation time decreases and the success probability increases with atom number because of a collective enhancement of the coupling. (general)

  5. Bose-Einstein condensation transition studies for atoms confined in Laguerre-Gaussian laser modes

    CERN Document Server

    Akin, T G; Dribus, Ben; Marzuola, Jeremy; Johnson, Lise; Alexander, Jason; Abraham, E R I

    2011-01-01

    Multiply-connected traps for cold, neutral atoms fix vortex cores of quantum gases. Laguerre-Gaussian laser modes are ideal for such traps due to their phase stability. We report theoretical calculations of the Bose-Einstein condensation transition properties and thermal characteristics of neutral atoms trapped in multiply connected geometries formed by Laguerre-Gaussian LG{p}{l} beams. Specifically, we consider atoms confined to the anti-node of a LG{0}{1} laser mode detuned to the red of an atomic resonance frequency, and those confined in the node of a blue-detuned LG{1}{1} beam. We compare the results of using the full potential to those approximating the potential minimum with a simple harmonic oscillator potential. We find that deviations between calculations of the full potential and the simple harmonic oscillator can be up to 3%-8% for trap parameters consistent with typical experiments.

  6. NiCo2O4@TiN Core-shell Electrodes through Conformal Atomic Layer Deposition for All-solid-state Supercapacitors

    KAUST Repository

    Wang, Ruiqi

    2016-03-04

    Ternary transition metal oxides such as NiCo2O4 show great promise as supercapacitor electrode materials. However, the unsatisfactory rate performance of NiCo2O4 may prove to be a major hurdle to its commercial usage. Herein, we report the development of NiCo2O4@TiN core–shell nanostructures for all-solid-state supercapacitors with significantly enhanced rate capability. We demonstrate that a thin layer of TiN conformally grown by atomic layer deposition (ALD) on NiCo2O4 nanofiber arrays plays a key role in improving their electrical conductivity, mechanical stability, and rate performance. Fabricated using the hybrid NiCo2O4@TiN electrodes, the symmetric all-solid-state supercapacitor exhibited an impressive stack power density of 58.205 mW cm−3 at a stack energy density of 0.061 mWh cm−3. To the best of our knowledge, these values are the highest of any NiCo2O4-based all-solid-state supercapacitor reported. Additionally, the resulting NiCo2O4@TiN all-solid-state device displayed outstanding cycling stability by retaining 70% of its original capacitance after 20,000 cycles at a high current density of 10 mA cm−2. These results illustrate the promise of ALD-assisted hybrid NiCo2O4@TiN electrodes for sustainable and integrated energy storage applications.

  7. Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges.

    Science.gov (United States)

    Duan, Xidong; Wang, Chen; Pan, Anlian; Yu, Ruqin; Duan, Xiangfeng

    2015-12-21

    The discovery of graphene has ignited intensive interest in two-dimensional layered materials (2DLMs). These 2DLMs represent a new class of nearly ideal 2D material systems for exploring fundamental chemistry and physics at the limit of single-atom thickness, and have the potential to open up totally new technological opportunities beyond the reach of existing materials. In general, there are a wide range of 2DLMs in which the atomic layers are weakly bonded together by van der Waals interactions and can be isolated into single or few-layer nanosheets. The van der Waals interactions between neighboring atomic layers could allow much more flexible integration of distinct materials to nearly arbitrarily combine and control different properties at the atomic scale. The transition metal dichalcogenides (TMDs) (e.g., MoS2, WSe2) represent a large family of layered materials, many of which exhibit tunable band gaps that can undergo a transition from an indirect band gap in bulk crystals to a direct band gap in monolayer nanosheets. These 2D-TMDs have thus emerged as an exciting class of atomically thin semiconductors for a new generation of electronic and optoelectronic devices. Recent studies have shown exciting potential of these atomically thin semiconductors, including the demonstration of atomically thin transistors, a new design of vertical transistors, as well as new types of optoelectronic devices such as tunable photovoltaic devices and light emitting devices. In parallel, there have also been considerable efforts in developing diverse synthetic approaches for the rational growth of various forms of 2D materials with precisely controlled chemical composition, physical dimension, and heterostructure interface. Here we review the recent efforts, progress, opportunities and challenges in exploring the layered TMDs as a new class of atomically thin semiconductors. PMID:26479493

  8. Observation of parity-time symmetry breaking transitions in a dissipative Floquet system of ultracold atoms

    CERN Document Server

    Li, Jiaming; Liu, Ji; de Melo, Leonardo; Joglekar, Yogesh N; Luo, Le

    2016-01-01

    Open physical systems with balanced loss and gain exhibit a transition, absent in their solitary counterparts, which engenders modes that exponentially decay or grow with time and thus spontaneously breaks the parity-time PT symmetry. This PT-symmetry breaking is induced by modulating the strength or the temporal profile of the loss and gain, but also occurs in a pure dissipative system without gain. It has been observed that, in classical systems with mechanical, electrical, and electromagnetic setups with static loss and gain, the PT-symmetry breaking transition leads to extraordinary behavior and functionalities. However, its observation in a quantum system is yet to be realized. Here we report on the first quantum simulation of PT-symmetry breaking transitions using ultracold Li-6 atoms. We simulate static and Floquet dissipative Hamiltonians by generating state-dependent atom loss in a noninteracting Fermi gas, and observe the PT-symmetry breaking transitions by tracking the atom number for each state. W...

  9. Characterization of graphene and transition metal dichalcogenide at the atomic scale

    International Nuclear Information System (INIS)

    Edge structures and atomic defects are of fundamental importance since they can significantly affect the physical and chemical properties of low-dimensional materials, such as nanoribbons, and therefore merit thorough investigations at the atomic level. Recent developments of direct imaging and analytical techniques using an aberration-corrected scanning transmission electron microscope (STEM) have provided direct access to information on the local atomic structure and the chemical composition at the atomic scale. In this review, we report on the discrimination of single atoms including dopant atoms on a monolayered transition-metal dichalcogenide (TMD) nanoribbon and a single nitrogen adatom on graphene by time-resolved annular dark-field (ADF) imaging and spatially resolved electron energy loss spectroscopy (EELS). We also show that in situ scanning transmission electron microscopy can be used to monitor the structural transformation between semiconducting (2H) and metallic (1T) phases in monolayer MoS2, and can enable direct observation of in-plane graphene growth at a step edge of a bi-layer graphene and domain boundary formation during growth with atomic-resolution. (author)

  10. Characterization of Graphene and Transition Metal Dichalcogenide at the Atomic Scale

    Science.gov (United States)

    Liu, Zheng; Lin, Yung-Chang; Warner, Jamie H.; Teng, Po-Yuan; Yeh, Chao-Hui; Chiu, Po-Wen; Iijima, Sumio; Suenga, Kazu

    2015-12-01

    Edge structures and atomic defects are of fundamental importance since they can significantly affect the physical and chemical properties of low-dimensional materials, such as nanoribbons, and therefore merit thorough investigations at the atomic level. Recent developments of direct imaging and analytical techniques using an aberration-corrected scanning transmission electron microscope (STEM) have provided direct access to information on the local atomic structure and the chemical composition at the atomic scale. In this review, we report on the discrimination of single atoms including dopant atoms on a monolayered transition-metal dichalcogenide (TMD) nanoribbon and a single nitrogen adatom on graphene by time-resolved annular dark-field (ADF) imaging and spatially resolved electron energy loss spectroscopy (EELS). We also show that in situ scanning transmission electron microscopy can be used to monitor the structural transformation between semiconducting (2H) and metallic (1T) phases in monolayer MoS2, and can enable direct observation of in-plane graphene growth at a step edge of a bi-layer graphene and domain boundary formation during growth with atomic-resolution.

  11. Observation of four-wave mixing in caesium atoms using a noncycling transition

    Institute of Scientific and Technical Information of China (English)

    Wang Li-Rong; Ma Jie; Zhao Jian-Ming; Xiao Lian-Tuan; Jia Suo-Tang

    2006-01-01

    In this paper the generation of four-wave mixing (FWM) signal using a noncycling transition of caesium atoms is investigated when the pumping laser is locked to the transition 6S1/2F = 4 → 6P3/2F' = 4, and meanwhile the probe frequency is scanned across the 6S1/2F = 4 → 6P3/2 transition. The efficiency of the four-wave mixing signal as a function of the intensity of the pumping beams and the detuning of the pumping beams is also studied. In order to increase the detection efficiency, a repumping laser which is resonant with 6S1/2F = 3 → 6P3/2F' = 4 transition is used. A theoretical model is also introduced, and the theoretical results are in qualitative agreement with experimental ones.

  12. Conformation of Organic Chain in Phase Transition of Hybrid(Cl2H25NH3)2MnCl4

    Institute of Scientific and Technical Information of China (English)

    GUO Liling; SUN Yubing; MEI Ao; DAI Yadong; LIU Hanxing

    2008-01-01

    The structural change in phase transition of hybrid(C12H25NH3)2MnCl4 was investigated.The temperature and the structures of the phase transition is investigated by thermal gravimetry(TG)and differential scanning calorimetry(DSC),infrared spectrum(IR)and X-ray diffraction(XRD).The results suggest that the phase transition is reversible and the structural change arises from the conformation change of the organic chain.The interlayer distance increases when the hybrid transforms from low temperature phase to high temperature phase.This is explained by the diffusion of gauche-bond along the organic chains and they move away from each other when the phase transition occurs.Combining the experimental data with theoretical calculation,we propose that organic chain of the hybrid in high temperature phase is the conformation of gauche-bond alternating with trans bond(noted as GTG'TGTG'TGTG'T).

  13. Dicke-like quantum phase transition and vacuum entanglement with two coupled atomic ensembles

    Science.gov (United States)

    Zheng, Shi-Biao

    2011-09-01

    We study the coherent cooperative phenomena of the system composed of two interacting atomic ensembles in the thermodynamic limit. Remarkably, the system exhibits the Dicke-like quantum phase transition and entanglement behavior although the governing Hamiltonian is fundamentally different from the spin-boson Dicke Hamiltonian, offering the opportunity for investigating collective matter-light dynamics with pure matter waves. The model can be realized with two Bose-Einstein condensates or atomic ensembles trapped in two optical cavities coupled to each other. The interaction between the two separate samples is induced by virtual photon exchange.

  14. Dicke-like quantum phase transition and vacuum entanglement with two coupled atomic ensembles

    CERN Document Server

    Zheng, Shi-Biao

    2012-01-01

    We study the coherent cooperative phenomena of the system composed of two interacting atomic ensembles in the thermodynamic limit. Remarkably, the system exhibits the Dicke-like quantum phase transition and entanglement behavior although the governing Hamiltonian is fundamentally different from the spin-boson Dicke Hamiltonian, offering the opportunity for investigating collective matter-light dynamics with pure matter waves. The model can be realized with two Bose-Einstein condensates or atomic ensembles trapped in two optical cavities coupled to each other. The interaction between the two separate samples is induced by virtual photon exchange.

  15. Dicke-like quantum phase transition and vacuum entanglement with two coupled atomic ensembles

    Energy Technology Data Exchange (ETDEWEB)

    Zheng Shibiao [Department of Physics, Fuzhou University, Fuzhou 350002 (China)

    2011-09-15

    We study the coherent cooperative phenomena of the system composed of two interacting atomic ensembles in the thermodynamic limit. Remarkably, the system exhibits the Dicke-like quantum phase transition and entanglement behavior although the governing Hamiltonian is fundamentally different from the spin-boson Dicke Hamiltonian, offering the opportunity for investigating collective matter-light dynamics with pure matter waves. The model can be realized with two Bose-Einstein condensates or atomic ensembles trapped in two optical cavities coupled to each other. The interaction between the two separate samples is induced by virtual photon exchange.

  16. Dicke-like quantum phase transition and vacuum entanglement with two coupled atomic ensembles

    International Nuclear Information System (INIS)

    We study the coherent cooperative phenomena of the system composed of two interacting atomic ensembles in the thermodynamic limit. Remarkably, the system exhibits the Dicke-like quantum phase transition and entanglement behavior although the governing Hamiltonian is fundamentally different from the spin-boson Dicke Hamiltonian, offering the opportunity for investigating collective matter-light dynamics with pure matter waves. The model can be realized with two Bose-Einstein condensates or atomic ensembles trapped in two optical cavities coupled to each other. The interaction between the two separate samples is induced by virtual photon exchange.

  17. K-LL Auger transition probabilities for elements with low and intermediate atomic numbers

    Science.gov (United States)

    Chen, M. H.; Crasemann, B.

    1973-01-01

    Radiationless K-LL transition probabilities have been calculated nonrelativistically in j-j coupling and in intermediate coupling, without and with configuration interaction, for elements with atomic numbers from 13 to 47. The system is treated as a coupled two-hole configuration. The single-particle radial wave functions required in the calculation of radial matrix elements, and in the calculation of mixing coefficients in the intermediate-coupling scheme, were obtained from Green's atomic independent-particle model. Comparison with previous theoretical work and with experimental data is made. The effects of intermediate coupling, configuration interaction, and relativity are noted.

  18. DFT Conformation and Energies of Amylose Fragments at Atomic Resolution Part I: Syn Forms of Alpha-Maltotetraose

    Science.gov (United States)

    DFT optimization studies of ninety syn '-maltotetraose (DP-4) amylose fragments have been carried out at the B3LYP/6-311++G** level of theory. The DP-4 fragments studied include V-helix, tightly bent conformations, a boat, and a 1C4 conformer. The standard hydroxymethyl rotamers (gg, gt, tg) were ...

  19. Spin-statistic selection rules for multiphoton transitions: Application to helium atoms

    Science.gov (United States)

    Zalialiutdinov, T.; Solovyev, D.; Labzowsky, L.; Plunien, G.

    2016-01-01

    A theoretical investigation of the three-photon transition rates 2 1P1→2 1S0,1 1S0 and 2 3P2→2 1S0,1 1S0 for the helium atom is presented. Photon energy distributions and precise values of the nonrelativistic transition rates are obtained with employment of correlated wave functions of the Hylleraas type. The possible experiments for the tests of the Bose-Einstein statistics for multiphoton systems are discussed.

  20. Spin-Statistic Selection Rules for Multiphoton Transitions: Application to Helium Atom

    CERN Document Server

    Zalialiutdinov, T; Labzowsky, L; Plunien, G

    2016-01-01

    A theoretical investigation of the three-photon transition rates $ 2^1P_1\\rightarrow 2^1S_0\\;,1^1S_0 $ and $ 2^3P_2\\rightarrow 2^1S_0\\;,1^1S_0 $ for the helium atom is presented. Photon energy distributions and precise values of the nonrelativistic transition rates are obtained with employment of correlated wave functions of the Hylleraas type. The possible experiments for the tests of the Bose-Einstein statistics for multiphoton systems are discussed.

  1. Network representation of conformational transitions between hidden intermediates of Rd-apocytochrome b562

    Science.gov (United States)

    Duan, Mojie; Liu, Hanzhong; Li, Minghai; Huo, Shuanghong

    2015-10-01

    The folding kinetics of Rd-apocytochrome b562 is two-state, but native-state hydrogen exchange experiments show that there are discrete partially unfolded (PUF) structures in equilibrium with the native state. These PUF structures are called hidden intermediates because they are not detected in kinetic experiments and they exist after the rate-limiting step. Structures of the mimics of hidden intermediates of Rd-apocytochrome b562 are resolved by NMR. Based upon their relative stability and structural features, the folding mechanism was proposed to follow a specific pathway (unfolded → rate-limiting transition state → PUF1 → PUF2 → native). Investigating the roles of equilibrium PUF structures in folding kinetics and their interrelationship not only deepens our understanding of the details of folding mechanism but also provides guides in protein design and prevention of misfolding. We performed molecular dynamics simulations starting from a hidden intermediate and the native state of Rd-apocytochrome b562 in explicit solvent, for a total of 37.18 μs mainly with Anton. We validated our simulations by detailed comparison with experimental data and other computations. We have verified that we sampled the post rate-limiting transition state region only. Markov state model was used to analyze the simulation results. We replace the specific pathway model with a network model. Transition-path theory was employed to calculate the net effective flux from the most unfolded state towards the most folded state in the network. The proposed sequential folding pathway via PUF1 then more stable, more native-like PUF2 is one of the routes in our network, but it is not dominant. The dominant path visits PUF2 without going through PUF1. There is also a route from PUF1 directly to the most folded state in the network without visiting PUF2. Our results indicate that the PUF states are not necessarily sequential in the folding. The major routes predicted in our network are

  2. Adsorption of Alkali, Alkaline Earth and Transition Metal Atoms on Silicene

    OpenAIRE

    Sahin, Hasan; Peeters, Francois M.

    2013-01-01

    The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, workfuncti...

  3. Invited review: Mechanisms of GTP hydrolysis and conformational transitions in the dynamin superfamily.

    Science.gov (United States)

    Daumke, Oliver; Praefcke, Gerrit J K

    2016-08-01

    Dynamin superfamily proteins are multidomain mechano-chemical GTPases which are implicated in nucleotide-dependent membrane remodeling events. A prominent feature of these proteins is their assembly- stimulated mechanism of GTP hydrolysis. The molecular basis for this reaction has been initially clarified for the dynamin-related guanylate binding protein 1 (GBP1) and involves the transient dimerization of the GTPase domains in a parallel head-to-head fashion. A catalytic arginine finger from the phosphate binding (P-) loop is repositioned toward the nucleotide of the same molecule to stabilize the transition state of GTP hydrolysis. Dynamin uses a related dimerization-dependent mechanism, but instead of the catalytic arginine, a monovalent cation is involved in catalysis. Still another variation of the GTP hydrolysis mechanism has been revealed for the dynamin-like Irga6 which bears a glycine at the corresponding position in the P-loop. Here, we highlight conserved and divergent features of GTP hydrolysis in dynamin superfamily proteins and show how nucleotide binding and hydrolysis are converted into mechano-chemical movements. We also describe models how the energy of GTP hydrolysis can be harnessed for diverse membrane remodeling events, such as membrane fission or fusion. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 580-593, 2016. PMID:27062152

  4. First observation of the strongly forbidden transition 1S0 - 3P0 in Strontium, for an atomic clock with trapped atoms

    International Nuclear Information System (INIS)

    This thesis reports the first results towards the realization of an optical clock using trapped strontium atoms. This set up would combine advantages of the different approaches commonly used to develop an atomic frequency standard. The first part describes the cold atoms source which is implemented. A magneto-optical trap operating on the 1S0-1P1 transition at 461 nm is loaded from an atomic beam decelerated by a Zeeman slower. The 461 nm laser is obtained by sum-frequency mixing in a potassium titanyl phosphate (KTP) crystal. The second part is devoted to the different stages developed to achieve the direct excitation of the 1S0-3P0 clock transition in 87Sr. This line has a theoretical natural width of 10-3 Hz. Before this detection, we obtained an estimate of the resonance frequency by measuring absolute frequencies of several allowed optical transitions. (author)

  5. Precision spectroscopy of the 2S-4P transition in atomic hydrogen

    Science.gov (United States)

    Maisenbacher, Lothar; Beyer, Axel; Khabarova, Ksenia; Matveev, Arthur; Pohl, Randolf; Udem, Thomas; Hänsch, Theodor W.; Kolachevsky, Nikolai

    2015-05-01

    A precision measurement of the 2S-4P transition in atomic hydrogen, when combined with the precisely known 1S-2S transition frequency, can be used to determine the value of the r.m.s.proton charge radius rp. We report on our progress towards an absolute frequency measurement, using a cryogenic beam of atoms optically excited to the metastable 2S state. This strongly suppresses the first order Doppler shift, which is further reduced using actively stabilized counter-propagating laser beams for the 2S-4P (one-photon) excitation. We experimentally verify this suppression using time-of-flight resolved detection. We present a theoretical and experimental study of interference effects due to spontaneous emission and the corresponding line center shifts, using a segmented detector to spatially resolved the emission pattern. An experimental scheme to suppress this systematic shift and extract the unperturbed transition frequency is shown and future measurements of transitions to higher nL states are discussed.

  6. Inner-shell magnetic dipole transition in Tm atom as a candidate for optical lattice clocks

    CERN Document Server

    Sukachev, D; Tolstikhina, I; Kalganova, E; Vishnyakova, G; Khabarova, K; Tregubov, D; Golovizin, A; Sorokin, V; Kolachevsky, N

    2016-01-01

    We consider a narrow magneto-dipole transition in the $^{169}$Tm atom at the wavelength of $1.14\\,\\mu$m as a candidate for a 2D optical lattice clock. Calculating dynamic polarizabilities of the two clock levels $[\\text{Xe}]4f^{13}6s^2 (J=7/2)$ and $[\\text{Xe}]4f^{13}6s^2 (J=5/2)$ in the spectral range from $250\\,$nm to $1200\\,$nm, we suggest the "magic" wavelength for the optical lattice at $807\\,$nm. Frequency shifts due to black-body radiation (BBR), the van der Waals interaction, the magnetic dipole-dipole interaction and other effects which can perturb the transition frequency are calculated. The transition at $1.14\\,\\mu$m demonstrates low sensitivity to the BBR shift corresponding to $8\\times10^{-17}$ in fractional units at room temperature which makes it an interesting candidate for high-performance optical clocks. The total estimated frequency uncertainty is less than $5 \\times 10^{-18}$ in fractional units. By direct excitation of the $1.14\\,\\mu$m transition in Tm atoms loaded into an optical dipole ...

  7. Atomic data from the Iron Project. LIII. Relativistic allowed and forbidden transition probabilities for Fe XVII

    CERN Document Server

    Nahar, S N; Chen, G X; Pradhan, A K; Nahar, Sultana N.; Eissner, Werner; Chen, Guo-Xin; Pradhan, Anil K.

    2003-01-01

    An extensive set of fine structure levels and corresponding transition probabilities for allowed and forbidden transitions in Fe XVII is presented. A total of 490 bound energy levels of Fe XVII of total angular momenta 0 <= J <= 7 of even and odd parities with 2 <= n <= 10, 0 <= l <= 8, 0 <= L <= 8, and singlet and triplet multiplicities, are obtained. They translate to over 2.6 x 10^4 allowed (E1) transitions that are of dipole and intercombination type, and about 3000 forbidden transitions that include electric quadrupole (E2), magnetic dipole (M1), electric octopole (E3), and magnetic quadrupole (M2) type representing the most detailed calculations to date for the ion. Oscillator strengths f, line strengths S, and coefficients A of spontaneous emission for the E1 type transitions are obtained in the relativistic Breit-Pauli R-matrix approximation. A valus for the forbidden transitions are obtained from atomic structure calculations using codes SUPERSTRUCTURE and GRASP. The energy le...

  8. Laser-excitation technique for the measurement of absolute transition probabilities of weak atomic lines

    Science.gov (United States)

    Kwong, H. S.; Smith, P. L.; Parkinson, W. H.

    1982-01-01

    A new technique is presented for the measurement of transition probabilities for weak allowed, intersystem, and forbidden lines. The method exploits the fact that oscillator strength is proportional to the number of stimulated absorptions and emissions produced by a narrow-band laser pulse of known energy which is in resonance with an atomic transition. The method is tested for a particular transition of Mg I with a known oscillator strength value and of appropriate magnitude. The number densities are measured using a Mach-Zehnder interferometer and the hook method for the lower level population and by measuring an absorption-equivalent width for the other. The apparatus consisted of a high-power tunable laser and a magnesium oven to produce excited Mg vapor, and a laser-plasma background continuum. The results are in good agreement with theoretical and other experimental data.

  9. Giant atomic displacement at a magnetic phase transition in metastable Mn3O4

    Energy Technology Data Exchange (ETDEWEB)

    Hirai, Shigeto [Stanford University; Moreira Dos Santos, Antonio F [ORNL; Shapiro, Max C [Stanford University; Molaison, Jamie J [ORNL; Pradhan, Neelam [ORNL; Guthrie, Malcolm [Carnegie Institution of Washington; Tulk, Christopher A [ORNL; Fisher, Ian R [Stanford University; Mao, Wendy [Stanford University

    2013-01-01

    We present x-ray, neutron scattering, and heat capacity data that reveal a coupled first-order magnetic and structural phase transition of the metastable mixed-valence postspinel compound Mn3O4 at 210 K. Powder neutron diffraction measurements reveal a magnetic structure in which Mn3+ spins align antiferromagnetically along the edge-sharing a axis, with a magnetic propagation vector k = [1/2,0,0]. In contrast, the Mn2+ spins, which are geometrically frustrated, do not order until a much lower temperature. Although the Mn2+ spins do not directly participate in the magnetic phase transition at 210 K, structural refinements reveal a large atomic shift at this phase transition, corresponding to a physical motion of approximately 0.25 angstrom, even though the crystal symmetry remains unchanged. This "giant" response is due to the coupled effect of built-in strain in the metastable postspinel structure with the orbital realignment of the Mn3+ ion.

  10. Application of equilibrium binding model for analysis of conformational transitions in poly(rA)poly(rU) complexes with metal ions

    OpenAIRE

    Sorokin V. A.; Gladchenko G. O.; Usenko E. L.; Egupov S. A.; Blagoi Yu. P.

    2010-01-01

    Aim. The study is aimed at generalization of the previous experimental results on the metal ion (Mg2+, Ni2+, Cd2+) effects on conformation transitions in poly(rA)·poly(rU). The objective was to find out how the type of a metal ion-polynucleotide complex influences the phase transitions and to estimate the constants (K) of ions binding to polymers of different structures. Methods. The K values were obtained upon theoretical and experimental transition temperature fitting by the least-square me...

  11. Circular dichroism studies of the B goes to A conformational transition in seven small DNA restriction fragments containing the Escherichia coli lactose control region.

    OpenAIRE

    Hillen, W; Wells, R D

    1980-01-01

    The B goes to A conformational transition caused by high ethanol concentrations was studied for seven DNA restriction fragments with overlapping and known sequences. Since the DNAs are homogeneous and range in GC content from 44-63%, they permit an evaluation of the influence of DNA sequence and base composition on the B goes to A transition. Moreover, their small size (80-301 bp) minimizes precipitation artifacts. The B- form spectra (in low salt) and the transition toward the C- form (in et...

  12. Atom-photon entanglement in the system with competing k-photon and l-photon transitions

    Institute of Scientific and Technical Information of China (English)

    Wu Qin; Fang Mao-Fa; Hu Yao-Hua

    2007-01-01

    We have investigated the evolution of the atomic quantum entropy and the entanglement of atom-photon in the system with competing k-photon and l-photon transitions by means of fully quantum theory, and examined the effects of competing photon numbers (k and l), the relative coupling strength between the atom and the two-mode field(λ/g),and the initial photon number of the field on the atomic quantum entropy and the entanglement of atom-photon.The results show that the multiphoton competing transitions or the large relative coupling strength can lead to the strong entanglement between atoms and photons. The maximal atom-photon entanglement can be prepared via the appropriate selection of system parameters and interaction time.

  13. Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

    International Nuclear Information System (INIS)

    The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc—Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μB among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  14. Ballistic thermal transport in monolayer transition-metal dichalcogenides: Role of atomic mass

    Science.gov (United States)

    Ma, Jinlong; Li, Wu; Luo, Xiaobing

    2016-02-01

    We investigate the ballistic thermal transport of monolayer transition-metal dichalcogenides (TMDs), which is crucial for the thermal management of their potential applications in nanoelectronics. We find the thermal conductance is mainly affected by the atomic masses of TMDs. As a consequence, the temperature dependences of thermal conductances of different TMDs cross: At low temperatures below ˜50 K, the thermal conductance increases with the atomic mass, while it exhibits the opposite trend at high temperatures. The crossing behavior of temperature dependent thermal conductance is characteristic of the atomic mass effect, and TMDs provide a model system demonstrating that the thermal conductance can be effectively manipulated via the atomic mass by selecting appropriate atom. In addition, we clarify that in any two dimensional system such as monolayer TMDs and graphene, due to quadratic dispersion of the out-of-plane modes, the thermal conductance and specific heat in the low temperature limit are proportional to T3/2 and T, respectively. Mainly because of much smaller group velocities of in-plane acoustic phonons, the high temperature thermal conductances of monolayer TMDs are much smaller than graphene. However, due to comparable group velocities of out-of-plane acoustic phonons, below 100 K thermal conductances of monolayer TMDs are rather comparable to graphene if taking the same layer thickness for comparison.

  15. Effects of different metal cations on conformational transitions in PolyrA PolyrU under concentration and temperature changes

    CERN Document Server

    Blagoi, Yu P; Usenko, E L; Sorokin, V A

    2009-01-01

    By the theory based on the equilibrium binding model, phase diagrams have been calculated for the poly rA poly rU system in the presence of Mg2+, Ni2+, Cd2+, with Na+ 0.1 M. Binding constants (KA, KU, KAU, KA2U) have been determined, the best agreement with the early experimental results being observed. Calculations of diagrams with Mg2+ are shown to permit obtaining satisfactory results if steady mean constants of ion binding to polynucleotides of all the mentioned structures are used. But in the cases with Ni2+ and Cd2+, constants dependences on ion concentrations must be taken into account, especially with high ion contents in the presence of which compaction of molecules of single-stranded poly A emerges. It has been revealed that the main factor being responsible for differences in diagrams for Ni2+ and Cd2+ is a significant variation of their constants of binding to poly A. Temperature dependences of conformational transitions obtained by UV spectroscopy for low polymer concentrations are compared with ...

  16. Time-of-flight measurements in atomic beam devices using adiabatic high frequency transitions and sextupole magnets

    International Nuclear Information System (INIS)

    Atomic beam devices are frequently equipped with sextupole magnets to focus the beam or to act as spin filters in combination with RF-transitions for manipulating the hyperfine population within the atomic beam. A useful tool for the analysis of sextupole systems, the application of time-of-flight (TOF) measurements is presented. TOF measurements are enabled without mechanical beam chopper by utilizing adiabatic radio frequency transitions to select atoms within a certain time interval. This method is especially interesting for the use in atomic beam devices that are already equipped with RF-transitions and sextupole magnets and where space limitations or the required quality of the vacuum do not allow the installation of a mechanical chopper. The measurements presented here were performed with the atomic beam polarimeter of the HERMES polarized deuterium target and the results have been used to optimize the sextupole system of the polarimeter

  17. Theoretical studies of atomic transitions. Progress report, March 15, 1982-March 14, 1985

    International Nuclear Information System (INIS)

    Allowed and forbidden transitions have been studied for a number of atomic systems, of interest in fusion research, using the multiconfiguration Hartree-Fock method with relativistic corrections in the Breit-Pauli approximation. To perform these studies, an atomic structure software package has been designed with computers such as the VAX 11/780 in mind. Numerical procedures are being developed which will extend the program capability to continuum functions which arise in photo-ionization calculations. Extensive studies have been performed of fine-structure splittings and transition rates (E2 and M1) for the ground configurations of the Boron, Nitrogen and Oxygen sequences within the MCHF + BP approximation. Allowed 2s → 2p transitions for the latter were also considered. Calculations for the Carbon sequence are in progress. In an attempt to improve the level of accuracy for few electron systems, programs were developed which would include the mass polarization correction, arising from the finite mass of the nucleus. A revised MCHF program has removed the restriction on the l-quantum number. Some preliminary results for He and Li II have been obtained. Unlike many studies which report results for an isoelectronic sequence, thereby providing fragments of information about a number of spectra, moderately accurate calculations of energy levels and lifetimes were performed for a large portion of a single spectrum. Some 30 quartet levels of Be II were determined. This lead to the identification of a number of lines that had been observed in fast-ion beam experiments

  18. Atomic data from plasma based measurements and compilations of transition probabilities

    Energy Technology Data Exchange (ETDEWEB)

    Griesmann, U.; Bridges, J.M.; Roberts, J.R.; Wiese, W.L.; Fuhr, J.R. [National Inst. of Standards and Technology, Gaithersburg, MD (United States)

    1996-12-31

    High efficiency electrical light sources used in lighting applications are based on electrical discharges in plasmas. The systematic search for improved lighting plasmas increasingly relies on plasma discharge modeling with computers and requires better and more comprehensive knowledge of basic atomic data such as radiative transition probabilities and collision cross sections. NIST has ongoing research programs aimed at the study of thermal equilibrium plasmas such as high pressure electric arcs and non-equilibrium plasmas in radio-frequency discharges and high current hallow cathode lamps. In emission experiments the authors have measured branching fractions and determined absolute transition probabilities for spectral lines in Ne I, Ne II, F I, O I and O II. Some measurements were aimed specifically at transitions where significant disagreement among advanced calculations exists. The experimental data thus serve as benchmarks for new critical data compilations at NIST which are largely based on comprehensive, sophisticated atomic structure calculations. Typical results of the recent measurements and of the new NIST data compilations will be shown.

  19. Phase transitions due to interaction between photons and atoms in a cavity system

    CERN Document Server

    Shirai, Tatsuhiko; Miyashita, Seiji

    2012-01-01

    We survey phenomena of a cavity system in which many atoms coherently interact with a single quantized photon mode driven by the AC external field in a dissipative environment. It has been known that a strongly external field causes the so-called optical bistability which is a non-equilibrium phase transition for the balance of excitation and dissipation. On the other hand, a strong interaction causes the Dicke transition, which is a phase transition with a spontaneous appearance of excitations of atoms and photons in the equilibrium system as a consequence of the cooperative phenomena. We study the phenomena in full range of the strength of the interaction and the external field, and present a phase diagram of the stationary state. For the strong interaction region, in order to realize the ground state, appropriate form of the dissipative mechanism in the master equation is necessary instead of the conventional Lindblad form. We provide such an extended master equation. Moreover, the rotating wave approximat...

  20. Dynamic polarizability and electric multipolar transitions in two electron atoms under exponential cosine screened coulomb potential

    Science.gov (United States)

    Chaudhuri, Supriya K.; Modesto-Costa, Lucas; Mukherjee, Prasanta K.

    2016-05-01

    Detailed investigations on the frequency dependent polarizabilities, transition energies, oscillator strengths, and transition probabilities of two electron systems He, B e2 +, C4 + , and O6 + under electric dipolar (E1) and quadrupolar (E2) excitations have been performed using exponential cosine screened coulomb potential with a view to understand the structural behaviour of such systems due to external confinement produced by plasma environment. Time dependent coupled Hartree-Fock theory within a variational framework has been adopted for studying the first three low lying excited states 1 s2:1Se→1 s n p :1Po (n = 2, 3, 4) and 1 s n d :1De (n = 3, 4, 5) under such excitations. Quantitatively, the effect of confinement produced by the external plasma has been taken care of by considering the change in atomic potential through plasma screening, directly related to the coupling strength of the plasma with the atomic charge cloud. With increased plasma screening, a gradual destabilisation of the energy levels with subsequent reduction of the ionization potential and number of excited states has been observed. Behavioral pattern of the frequency dependent polarizabilities, excitation energies, oscillator strengths, and transition probabilities under systematic increase of the screening has been investigated. Results have been compared thoroughly with those available for free systems and under confinement by exponential cosine screened and screened Coulomb potential.

  1. An exacting transition probability measurement - a direct test of atomic many-body theories

    CERN Document Server

    Dutta, T; Yum, D; Rebhi, R; Mukherjee, M

    2016-01-01

    A new protocol for measuring the branching fraction of hydrogenic atoms with only statistically limited uncertainty is proposed and demonstrated for the decay of the P$_{3/2}$ level of the barium ion, with precision below $0.5\\%$. Heavy hydrogenic atoms like the barium ion are test beds for fundamental physics such as atomic parity violation and they also hold the key to understanding nucleo-synthesis in stars. To draw definitive conclusion about possible physics beyond the standard model by measuring atomic parity violation in the barium ion it is necessary to measure the dipole transition probabilities of low-lying excited states with precision better than $1\\%$. Furthermore, enhancing our understanding of the $\\it{barium-puzzle}$ in barium stars requires branching fraction data for proper modelling of nucleo-synthesis. Our measurements are the first to provide a direct test of quantum many-body calculations on the barium ion with precision below one percent and more importantly with no known systematic unc...

  2. Phase transitions and pairing signature in strongly attractive Fermi atomic gases

    International Nuclear Information System (INIS)

    We investigate pairing and quantum phase transitions in the one-dimensional two-component Fermi atomic gas in an external field. The phase diagram, critical fields, magnetization, and local pairing correlation are obtained analytically via the exact thermodynamic Bethe ansatz solution. At zero temperature, bound pairs of fermions with opposite spin states form a singlet ground state when the external field Hc1. A completely ferromagnetic phase without pairing occurs when the external field H>Hc2. In the region Hc1c2, we observe a mixed phase of matter in which paired and unpaired atoms coexist. The phase diagram is reminiscent of that of type II superconductors. For temperatures below the degenerate temperature and in the absence of an external field, the bound pairs of fermions form hard-core bosons obeying generalized exclusion statistics

  3. Charge exchange transition probability for collisions between unlike ions and atoms within the adiabatic approximation

    Science.gov (United States)

    Xu, Y. J.; Khandelwal, G. S.; Wilson, John W.

    1989-01-01

    A simple formula for the transition probability for electron exchange between unlike ions and atoms is established within the adiabatic approximation by employing the Linear Combination of Atomic Orbitals (LCAO) method. The formula also involves an adiabatic parameter, introduced by Massey, and thus the difficulties arising from the internal energy defect and the adiabatic approximation are avoided. Specific reactions Li(+++) + H to Li(++) + H(+) and Be(4+) + H to Be(3+) + H(+) are considered as examples. The calculated capture cross section results of the present work are compared with the experimental data and with the calculation of other authors over the velocity range of 10(7) cm/sec to 10(8) cm/sec.

  4. Measurement of dipole matrix element of atomic Gd transitions using Rabi flopping

    International Nuclear Information System (INIS)

    Dipole matrix elements were measured for two transitions of the gadolinium atom by detecting the laser-induced fluorescence as a function of laser intensity using Rabi flopping. Those values are 2.7 x 10-19 and 3.0 x 10-19 esu·cm for 9D2-9F2(0-17381 cm-1) and 9D5-9D4(999-17931 cm-1), respectively. Optical Bloch equations for two-level atoms were calculated for each pair of magnetic sublevels, where the effects of inhomogeneous broadening and laser intensity fluctuation were included. Experimental results were well described by this model. This method is very useful for determining a dipole matrix element which is one of the basic parameters for laser isotope separation. (author)

  5. High-Resolution Photoassociation Spectroscopy of Ultracold Ytterbium Atoms by Using the Intercombination Transition

    International Nuclear Information System (INIS)

    We observed high-resolution photoassociation spectra of laser-cooled ytterbium (Yb) atoms in the spin-forbidden 1S0-3P1 intercombination line. The rovibrational levels in the 0u+ state were measured for red detunings of the photoassociation laser ranging from 2.9 MHz to 1.97 GHz with respect to the atomic resonance. The rotational splitting of the vibrational levels near the dissociation limit were fully resolved due to the sub-MHz linewidth of the spectra in contrast to previous measurements using the spin-allowed singlet transition. In addition, from a comparison between the spectra of 174Yb and those of 176Yb, a d-wave shape resonance for 174Yb is strongly suggested

  6. High-resolution photoassociation spectroscopy of ultracold ytterbium atoms by using the intercombination transition.

    Science.gov (United States)

    Tojo, Satoshi; Kitagawa, Masaaki; Enomoto, Katsunari; Kato, Yutaka; Takasu, Yosuke; Kumakura, Mitsutaka; Takahashi, Yoshiro

    2006-04-21

    We observed high-resolution photoassociation spectra of laser-cooled ytterbium (Yb) atoms in the spin-forbidden 1S0 - 3P1 intercombination line. The rovibrational levels in the 0u+ state were measured for red detunings of the photoassociation laser ranging from 2.9 MHz to 1.97 GHz with respect to the atomic resonance. The rotational splitting of the vibrational levels near the dissociation limit were fully resolved due to the sub-MHz linewidth of the spectra in contrast to previous measurements using the spin-allowed singlet transition. In addition, from a comparison between the spectra of 174Yb and those of 176Yb, a d-wave shape resonance for 174Yb is strongly suggested. PMID:16712155

  7. Atomic Structure of a Spinel-like Transition Al2O3 (100) Surface

    DEFF Research Database (Denmark)

    Jensen, Thomas Nørregaard; Meinander, Kristoffer; Helveg, Stig;

    2014-01-01

    We study a crystalline epitaxial alumina thin film with the characteristics of a spinel-type transition Al2O3(100) surface by using atom-resolved noncontact atomic force microscopy and density functional theory. It is shown that the films are terminated by an Al-O layer rich in Al vacancies...

  8. Theoretical studies of atomic transitions. Renewal progress report, April 1, 1994 - March 31, 1997

    International Nuclear Information System (INIS)

    With the aid of powerful workstations and our software modified for large-scale computation, considerable progress has been made during the last few years. This progress is in the form of increased accuracy for transition probability studies along with estimates of uncertainty, the study of nuclear effects on atomic properties such as hyperfine interactions and isotope shifts, the study of relativistic correlation in some large and small systems, and the extension of spline methods to regions of higher energy where multiple continuum channels are present. This paper highlights this research. The appendix lists grant related papers that appeared since 1994, papers presented at conferences, and the papers submitted

  9. High-resolution kaonic-atom x-ray spectroscopy with transition-edge-sensor microcalorimeters

    CERN Document Server

    Okada, S; Doriese, W B; Fowler, J W; Irwin, K D; Ishimoto, S; Sato, M; Schmidt, D R; Swetz, D S; Tatsuno, H; Ullom, J N; Yamada, S

    2014-01-01

    We are preparing for an ultra-high resolution x-ray spectroscopy of kaonic atoms using an x-ray spectrometer based on an array of superconducting transition-edge-sensor microcalorimeters developed by NIST. The instrument has excellent energy resolutions of 2 - 3 eV (FWHM) at 6 keV and a large collecting area of about 20 mm^2. This will open new door to investigate kaon-nucleus strong interaction and provide new accurate charged-kaon mass value.

  10. High-Resolution Kaonic-Atom X-ray Spectroscopy with Transition-Edge-Sensor Microcalorimeters

    Science.gov (United States)

    Okada, S.; Bennett, D. A.; Doriese, W. B.; Fowler, J. W.; Irwin, K. D.; Ishimoto, S.; Sato, M.; Schmidt, D. R.; Swetz, D. S.; Tatsuno, H.; Ullom, J. N.; Yamada, S.

    2014-09-01

    We are preparing for an ultra-high resolution X-ray spectroscopy of kaonic atoms using an X-ray spectrometer based on an array of superconducting transition-edge-sensor microcalorimeters developed by NIST. The instrument has excellent energy resolutions of 2-3 eV (FWHM) at 6 keV and a large collecting area of about 20 mm. This will open new door to investigate kaon-nucleus strong interaction and provide new accurate charged-kaon mass value.

  11. Two-electron one-photon transitions in atoms with 12 {<=} Z {<=} 80

    Energy Technology Data Exchange (ETDEWEB)

    Kadrekar, Riddhi; Natarajan, L, E-mail: ln@mu.ac.i [Department of Physics, University of Mumbai, Mumbai 400 098 (India)

    2010-08-14

    Relativistic configuration interaction results are presented for the K{alpha}{alpha} x-rays arising from the decay of doubly ionized K shell of atoms with 12 {<=} Z {<=} 80. The x-ray energies and dipole rates are calculated in the active space approximation using multi-configuration Dirac-Fock wavefunctions with the inclusion of the Breit interaction and quantum electrodynamics corrections. The calculations include all single and double excitations from core-valence interactions. The resulting length and velocity gauge transition rates are well converged and are in good agreement with the allowed transition, while the intercombination line rate is seen to be gauge dependent. Conclusions concerning the relative importance of correlation and the Breit interaction on the intensity ratios are obtained in some detail. The sensitivity of the relative intensities of the fine structure lines to the coupling variations in both length and velocity gauges is analysed. The calculated results are compared with previous experimental and theoretical data.

  12. Two-electron one-photon transitions in atoms with 12 ≤ Z ≤ 80

    International Nuclear Information System (INIS)

    Relativistic configuration interaction results are presented for the Kαα x-rays arising from the decay of doubly ionized K shell of atoms with 12 ≤ Z ≤ 80. The x-ray energies and dipole rates are calculated in the active space approximation using multi-configuration Dirac-Fock wavefunctions with the inclusion of the Breit interaction and quantum electrodynamics corrections. The calculations include all single and double excitations from core-valence interactions. The resulting length and velocity gauge transition rates are well converged and are in good agreement with the allowed transition, while the intercombination line rate is seen to be gauge dependent. Conclusions concerning the relative importance of correlation and the Breit interaction on the intensity ratios are obtained in some detail. The sensitivity of the relative intensities of the fine structure lines to the coupling variations in both length and velocity gauges is analysed. The calculated results are compared with previous experimental and theoretical data.

  13. To involvement the conformation of the adenine nucleotide translocase in opening the Tl(+)-induced permeability transition pore in Ca(2+)-loaded rat liver mitochondria.

    Science.gov (United States)

    Korotkov, Sergey M; Konovalova, Svetlana A; Brailovskaya, Irina V; Saris, Nils-Erik L

    2016-04-01

    The conformation of adenine nucleotide translocase (ANT) has a profound impact in opening the mitochondrial permeability transition pore (MPTP) in the inner membrane. Fixing the ANT in 'c' conformation by phenylarsine oxide (PAO), tert-butylhydroperoxide (tBHP), and carboxyatractyloside as well as the interaction of 4,4'-diisothiocyanostilbene-2,2'-disulfonate (DIDS) with mitochondrial thiols markedly attenuated the ability of ADP to inhibit the MPTP opening. We earlier found (Korotkov and Saris, 2011) that calcium load of rat liver mitochondria in medium containing TlNO3 and KNO3 stimulated the Tl(+)-induced MPTP opening in the inner mitochondrial membrane. The MPTP opening as well as followed increase in swelling, a drop in membrane potential (ΔΨmito), and a decrease in state 3, state 4, and 2,4-dinitrophenol-uncoupled respiration were visibly enhanced in the presence of PAO, tBHP, DIDS, and carboxyatractyloside. However, these effects were markedly inhibited by ADP and membrane-penetrant hydrophobic thiol reagent, N-ethylmaleimide (NEM) which fix the ANT in 'm' conformation. Cyclosporine A additionally potentiated these effects of ADP and NEM. Our data suggest that conformational changes of the ANT may be directly involved in the opening of the Tl(+)-induced MPTP in the inner membrane of Ca(2+)-loaded rat liver mitochondria. Using the Tl(+)-induced MPTP model is discussed in terms finding new transition pore inhibitors and inducers among different chemical and natural compounds. PMID:26835787

  14. Semi-empirical studies of atomic transition probabilities, oscillator strengths and radiative lifetimes in Hf II

    International Nuclear Information System (INIS)

    Over the past few years, laser induced fluorescence and Fourier Transform techniques have been applied to measure radiative lifetimes and branching fractions in Hf II in order to derive oscillator strengths and transition probabilities. In the present work, we propose to compare for the first time these experimental data to computed values obtained by two different semi-empirical approaches, respectively based on a parametrization of the oscillator strengths and on a pseudo-relativistic Hartree–Fock model including core-polarization effects. The overall agreement between all sets of data is found to be good. We furthermore give radial integrals of the main atomic transitions in this study: 〈5d6s6p|r1|5d26s〉=0.1504 (0.0064), 〈6s26p|r1|5d6s2〉=1.299 (0.012), 〈5d26p|r1|5d26s〉=−0.298 (0.013), 〈5d26p|r1|5d3〉=2.025 (0.027). Finally a new set of oscillator strengths and transition probabilities is reported for many transitions in Hf II

  15. Analysis of phase transitions in spin-crossover compounds by using atom - phonon coupling model

    Energy Technology Data Exchange (ETDEWEB)

    Gindulescu, A; Linares, J [GEMaC, CNRS-UMR 8635, Universite de Versailles St. Quentin en Yvelines, 78035 Versailles (France); Rotaru, A; Dimian, M [Stefan cel Mare University, Electrical Engineering and Computer Science, Suceava (Romania); Nasser, J, E-mail: jlinares@physique.uvsq.fr, E-mail: aurelian.rotaru@gmail.com [Lab. LISV, Universite de Versailles St. Quentin en Yvelines, 78035 Versailles (France)

    2011-01-01

    The spin - crossover compounds (SCO) have become of great interest recently due to their potential applications in memories, sensors, switches, and display devices. These materials are particularly interesting because upon application of heat, light, pressure or other physical stimulus, they feature a phase transition between a low-spin (LS) diamagnetic ground state and a high-spin (HS) paramagnetic state, accompanied in some cases by color change. The phase transition can be discontinuous (with hysteresis), in two steps or gradual. Our analysis is performed by using the atom - phonon coupling (APC) model which considers that neighboring molecules are connected through a spring characterized by an elastic constant depending on molecules electronic state. By associating a fictitious spin to each molecule that has -1 and +1 eigenvalues corresponding to LS and HS levels respectively, an Ising type model can be developed for the analysis of metastable states and phase transitions in spin-crossover compounds. This contribution is aimed at providing a review of our recent results in this area, as well as novel aspects related to SCO compounds behavior at low temperature. In the framework of the APC model, we will discuss about the existence of metastable and unstable states, phase transitions and hysteresis phenomena, as well as their dependence on sample size.

  16. Dynamics and Conformational Energetics of a Peptide Hormone: Vasopressin

    Science.gov (United States)

    Hagler, A. T.; Osguthorpe, D. J.; Dauber-Osguthorpe, P.; Hempel, J. C.

    1985-03-01

    A theoretical methodology for use in conjunction with experiment was applied to the neurohypophyseal hormone lysine vasopressin for elucidation of its accessible molecular conformations and associated flexibility, conformational transitions, and dynamics. Molecular dynamics and energy minimization techniques make possible a description of the conformational properties of a peptide in terms of the precise positions of atoms, their fluctuations in time, and the interatomic forces acting on them. Analysis of the dynamic trajectory of lysine vasopressin shows the ability of a flexible peptide hormone to undergo spontaneous conformational transitions. The excursions of an individual phenylalanine residue exemplify the dynamic flexibility and multiple conformational states available to small peptide hormones and their component residues, even within constraints imposed by a cyclic hexapeptide ring.

  17. Dynamic non-reciprocal meta-surfaces with arbitrary phase reconfigurability based on photonic transition in meta-atoms

    International Nuclear Information System (INIS)

    We introduce a distinct class of dynamic non-reciprocal meta-surfaces with arbitrary phase-reconfigurability. This meta-surface consists of an array of meta-atoms, each of which is subject to temporal refractive index modulation, which induces photonic transitions between the states of the meta-atom. We show that arbitrary phase profile for the outgoing wave can be achieved by controlling the phase of the modulation at each meta-atom. Moreover, such dynamic meta-surfaces exhibit non-reciprocal response without the need for magneto-optical effects. The use of photonic transition significantly enhances the tunability and the possible functionalities of meta-surfaces

  18. Atom-surface interaction at the nanometre scale: van der Waals-Zeeman transitions in a magnetic field

    Science.gov (United States)

    Hamamda, M.; Boustimi, M.; Bocvarski, V.; Taillandier-Loize, T.; Dutier, G.; Perales, F.; Baudon, J.; Ducloy, M.

    2012-04-01

    van der Waals-Zeeman transitions between magnetic states of metastable rare-gas atoms Ar*, Kr* and Xe* (3P2) induced by a solid surface in the presence of a magnetic field, are investigated theoretically and experimentally. By use of a Zeeman slower, metastable argon atoms with various velocities ranging from 170 to 560 m/s allow us to investigate the small impact parameter range (3-7 nm) within which these transitions occur, as well as the effect of atom polarisation on the sharing out of the M states.

  19. Dynamic non-reciprocal meta-surfaces with arbitrary phase reconfigurability based on photonic transition in meta-atoms

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Yu; Fan, Shanhui, E-mail: shanhui@stanford.edu [Ginzton Laboratory, Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States)

    2016-01-11

    We introduce a distinct class of dynamic non-reciprocal meta-surfaces with arbitrary phase-reconfigurability. This meta-surface consists of an array of meta-atoms, each of which is subject to temporal refractive index modulation, which induces photonic transitions between the states of the meta-atom. We show that arbitrary phase profile for the outgoing wave can be achieved by controlling the phase of the modulation at each meta-atom. Moreover, such dynamic meta-surfaces exhibit non-reciprocal response without the need for magneto-optical effects. The use of photonic transition significantly enhances the tunability and the possible functionalities of meta-surfaces.

  20. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  1. Developing a New Atomic Physics Computer Program (HTAC) to Perform Atomic Structure and Transition Rate Calculations in Three Advanced Methods

    OpenAIRE

    Amani Tahat; Mahmoud Abu-Allaban; Safeia Hamasha

    2011-01-01

    In this study, a new atomic physics program (HTAC) is introduced and tested. It is a utility program designed to automate the computation of various atomic structure and spectral data. It is the first comprehensive code that enables performing atomic calculations based on three advanced theories: the fully relativistic configuration interactions approach, the multi-reference many body perturbation theory and the R-Matrix method. It has been designed to generate tabulated atomic data files tha...

  2. Quantum fluctuation and phase transition in a harmonic two-electron atomic model with variable dimensionality

    International Nuclear Information System (INIS)

    Witten's generalization to arbitrary dimension has afforded new insight into the correlated motion of quantum particles [Phys. Today 33, (7), 38 (1980)]. We have used a classically based method to understand the resultant dimensionality dependence of the ground-state energy of the helium atom in the approximation which regards the quantum fluctuations of the system as being harmonic oscillations about a classical, correlated state of minimum effective potential energy. Making an analogy with thermal systems, this provides a ''phase diagram'' of a single helium atom that features a first-order melting transition, with inverse dimensionality playing the role of temperature. Our approximation gives an understanding of the high-dimensionality behavior of the quantum solution found with a perturbation theory expansion in inverse dimensionality by Goodson and Herschbach [Phys. Rev. Lett. 58, 1628 (1987)]. From comparison with variational quantum ground-state solutions by Loeser and Herschbach [J. Chem. Phys. 84, 3882 (1986)] for atomic numbers 2, 3, and 6 we find that the harmonic description improves with decreasing nuclear charge

  3. Design of Efficient Catalysts with Double Transition Metal Atoms on C2N Layer.

    Science.gov (United States)

    Li, Xiyu; Zhong, Wenhui; Cui, Peng; Li, Jun; Jiang, Jun

    2016-05-01

    Heterogeneous catalysis often involves molecular adsorptions to charged catalyst site and reactions triggered by catalyst charges. Here we use first-principles simulations to design oxygen reduction reaction (ORR) catalyst based on double transition metal (TM) atoms stably supported by 2D crystal C2N. It not only holds characters of low cost and high durability but also effectively accumulates surface polarization charges on TMs and later deliveries to adsorbed O2 molecule. The Co-Co, Ni-Ni, and Cu-Cu catalysts exhibit high adsorption energies and extremely low dissociation barriers for O2, as compared with their single-atom counterparts. Co-Co on C2N presents less than half the value of the reaction barrier of bulk Pt catalysts in the ORR rate-determining steps. These catalytic improvements are well explained by the dependences of charge polarization on various systems, which opens up a new strategy for optimizing TM catalytic performance with the least metal atoms on porous low-dimensional materials. PMID:27093364

  4. Atoms

    International Nuclear Information System (INIS)

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  5. An interface between the nuclear physics and the atomic physics; how to measure nuclear times observing atomic transitions

    International Nuclear Information System (INIS)

    Recent observations are related in which processes resulting from the ionization in ion-atom collisions are observed in coincidence with nuclear processes (where the incidence ion nucleus hits the target atom nucleus). The delay introduced by the nuclear reaction contaminates the results of the atomic collision and manifest itself either in the X rays (positrons) emitted in the joined atom system or in the X rays (Auger electrons) emitted by separeted atoms, after the collision. Both effects serve to obtain information on the reaction times (in general much less then 10-16 sec). Following this line, other experimental possibilities are discussed. (L.C.)

  6. Transition metal atom heat processing for writing of crystal lines in glass

    International Nuclear Information System (INIS)

    A technique for the writing of crystal line in glass has been developed, in which a continuous-wave Nd:YAG laser (wavelength: λ=1064 nm) is irradiated to the glasses containing transition metal (TM) ions such as Fe2+, Ni2+, and V4+. Laser energies are absorbed through d-d transitions of TM ions and dissipated to the lattice surrounding TM ions by nonradiative relaxation process, giving the increase in temperature in the laser irradiated region and inducing crystallization. This technique has been demonstrated for the writing of crystal lines consisting of nonlinear optical fresnoite-type Ba2TiGe2O8 and Ba2TiSi2O8 crystals in NiO-, Fe2O3-, and V2O5-doped (0.3-1 mol %) BaO-TiO2-GeO2 and BaO-TiO2-SiO2 glasses. It is confirmed that crystals in the crystal lines are highly oriented along the laser scanning direction. The technique developed in this study is proposed to be called ''transition metal atom heat processing.''

  7. Application of equilibrium binding model for analysis of conformational transitions in poly(rApoly(rU complexes with metal ions

    Directory of Open Access Journals (Sweden)

    Sorokin V. A.

    2010-09-01

    Full Text Available Aim. The study is aimed at generalization of the previous experimental results on the metal ion (Mg2+, Ni2+, Cd2+ effects on conformation transitions in poly(rA·poly(rU. The objective was to find out how the type of a metal ion-polynucleotide complex influences the phase transitions and to estimate the constants (K of ions binding to polymers of different structures. Methods. The K values were obtained upon theoretical and experimental transition temperature fitting by the least-square method with the root mean square deviation minimized through the procedure of the gradient descent in the multidimensional space. Results. Calcula- tions of diagrams with Mg2+ are shown to permit obtaining satisfactory results if concentration-independent, mean values of constants are used. For Ni2+ and Cd2+ the concentration dependence of K must be taken into account, especially for high ion contents at which compaction of single-stranded poly(rA emerges. It was revealed that the main factor responsible for the differences in diagrams with Ni2+ and Cd2+ is a significant distinction of their constants of binding to poly(rA and poly(rU. Conclusions. The model theory of equilibrium binding is capable to describe adequately conformation transitions in polynucleotides in the presence of metal ions.

  8. Oligomeric rare-earth metal cluster complexes with endohedral transition metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Steinberg, Simon; Zimmermann, Sina; Brühmann, Matthias; Meyer, Eva; Rustige, Christian; Wolberg, Marike; Daub, Kathrin; Bell, Thomas; Meyer, Gerd, E-mail: gerd.meyer@uni-koeln.de

    2014-11-15

    Comproportionation reactions of rare-earth metal trihalides (RX{sub 3}) with the respective rare-earth metals (R) and transition metals (T) led to the formation of 22 oligomeric R cluster halides encapsulating T, in 19 cases for the first time. The structures of these compounds were determined by single-crystal X-ray diffraction and are composed of trimers ((T{sub 3}R{sub 11})X{sub 15}-type, P6{sub 3}/m), tetramers ((T{sub 4}R{sub 16})X{sub 28}(R{sub 4}) (P-43m), (T{sub 4}R{sub 16})X{sub 20} (P4{sub 2}/nnm), (T{sub 4}R{sub 16})X{sub 24}(RX{sub 3}){sub 4} (I4{sub 1}/a) and (T{sub 4}R{sub 16})X{sub 23} (C2/m) types of structure) and pentamers ((Ru{sub 5}La{sub 14}){sub 2}Br{sub 39}, Cc) of (TR{sub r}){sub n} (n=2–5) clusters. These oligomers are further enveloped by inner (X{sup i}) as well as outer (X{sup a}) halido ligands, which possess diverse functionalities and interconnect like oligomers through i–i, i–a and/or a–i bridges. The general features of the crystal structures for these new compounds are discussed and compared to literature entries as well as different structure types with oligomeric T centered R clusters. Dimers and tetramers originating from the aggregation of (TR{sub 6}) octahedra via common edges are more frequent than trimers and pentamers, in which the (TR{sub r}) clusters share common faces. - Graphical abstract: Rare earth-metal cluster complexes with endohedral transition metal atoms (TR{sub 6}) may connect via common edges or faces to form dimers, trimers, tetramers and pentamers of which the tetramers are the most prolific. Packing effects and electron counts play an important role. - Highlights: • Rare-earth metal cluster complexes encapsulate transition metal atoms. • Oligomers are built via connection of octahedral clusters via common edges or faces. • Dimers through pentamers with closed structures are known. • Tetramers including a tetrahedron of endohedral atoms are the most prolific.

  9. On a Mechanism for Limiting the Frequency and Energy Characteristics of Lasers on Self-terminating Transitions of Metal Atoms

    Science.gov (United States)

    Yudin, N. A.; Yudin, N. N.

    2016-04-01

    Electrophysical approach to estimation of conditions for efficient pumping of active medium of lasers on selfterminating transitions of metal atoms in a gas discharge tube with electrodes in cold buffer zones is used. Existence of processes that enhance the effect of the well-known mechanism of limitation of radiation frequency and energy characteristics caused by the presence of a pre-pulse electron concentration in the discharge circuit of lasers on self-terminating transitions of metal atoms is demonstrated. The mechanism of influence of these processes on frequency and energy characteristics of lasers on self-terminating transitions of metal atoms and the technical methods of neutralization of these processes are considered. It is shown that the practical efficiency of a copper vapor laser can attain ~10% under conditions of neutralization of these processes.

  10. Calculations of hydrogen atom multiphoton energy level shifts, transition amplitudes and ionization probabilities

    International Nuclear Information System (INIS)

    Analyses of the resonant multiphoton ionization of atoms require knowledge of ac Stark energy shifts and of multiphoton, bound-to-bound state, transition amplitudes. In this paper, we consider the three-photon photoionization of hydrogen atoms at frequencies that are at and surrounding the two-photon 1s to 2s resonance. AC energy shift sums of both the 1s and 2s states are calculated as a function of the laser frequency along with two-photon 1s → 2s resonant transition amplitude sums. These quantities are calculated using an extended version of a method, which has often been employed in a variety of ways, of calculating these sums by expressing them in terms of solutions to a variety of differential equations that are derived from the different sums being evaluated. We demonstrate how exact solutions are obtained to these differential equations, which lead to exact evaluations of the corresponding sums. A variety of different cases are analysed, some involving analytic continuation, some involving real number analysis and some involving complex number analysis. A dc Stark sum calculation of the 2s state is carried out to illustrate the case where analytic continuation, pole isolation and pole subtraction are required and where the calculation can be carried out analytically; the 2s state, ac Stark shift sum calculations involve a case where no analytic continuation is required, but where the solution to the differential equation produces complex numbers owing to the finite photoionization lifetime of the 2s state. Results from these calculations are then used to calculate three-photon ionization probabilities of relevance to an analysis of the multiphoton ionization data published by Kyrala and Nichols (1991 Phys. Rev. A 44, R1450)

  11. Influence of transition metal atoms doping on structural, electronic and nonlinear optical properties of Mg12O12 nanoclusters: A DFT study

    Science.gov (United States)

    Shamlouei, Hamid Reza; Nouri, Amin; Mohammadi, Asghar; Tehrani, Abbas Dadkhah

    2016-03-01

    Using density functional theory, we investigated the effect of transition metal doping on structural, electronic, energetic, linear and nonlinear optical properties of Mg12O12 nanocluster. The result revealed that transition metal atoms doping lead to reduce the Eg and increase the dipole moment. The doping of transition metal atom on Mg12O12 nanocluster enhances its polarizability value. Also polarizability values for doped nanoclusters decrease as the atomic number of transition metal increase. The first hyperpolarizability value dramatically increases as substitute a magnesium atom with a transition metal atom. Among the transition metal atom doped nanocage, scandium has the largest first hyperpolarizability value (β◦≈47,872 au). The stability and remarkable values of β◦ (for Sc, Ti and V doped of nanocage) suggest that these compounds may be applicable as NLO material in industrial.

  12. Dipole-forbidden atomic transitions induced by superintense x-ray laser fields

    Science.gov (United States)

    Simonsen, Aleksander Skjerlie; Førre, Morten

    2016-06-01

    A hydrogen atom, initially prepared in the 2 s and/or 2 p (m =±1 ) states, is assumed irradiated by 0.8 keV (1.5 nm) photons in pulses of 1 -250 fs duration and intensities in the range 1020 to 1023W /cm2 . Solving the corresponding time-dependent Schrödinger equation from first principles, we show that the ionization and excitation dynamics of the laser-atom system is strongly influenced by interactions beyond the electric dipole approximation. A beyond-dipole two-photon Raman-like transition between the 2 s and 2 p (m =±1 ) states is found to completely dominate the underlying laser-matter interaction. It turns out that the large difference in the ionization rates of the 2 s and 2 p (m =±1 ) states is important in this context, effectively leading to a symmetry breaking in the corresponding (beyond-dipole) bound-bound dynamics with the result that a net population transfer between the states occurs throughout the laser-matter interaction period. Varying the x-ray exposure time as well as the laser intensity, we probe the phenomenon as the bound wave packet oscillates between having 2 s and 2 p (m =±1 ) character, eventually giving rise to a Rabi-like oscillation pattern in the populations.

  13. Controllable functionalization and wettability transition of graphene-based films by an atomic oxygen strategy

    International Nuclear Information System (INIS)

    Though chemical modification of graphene based on Hummers method has been most widely used to tailor its properties and interfacial characteristics, a method which could achieve definitive and controllable groups and properties is still highly required. Here, we demonstrate a high-vacuum oxidation strategy by atomic oxygen (AO) and investigate the AO induced functionalization and wettability transition in films made from basal-defect- and oxide-free graphene dispersions. These graphene-based films are neither graphene nor graphite, but graphene blocks constituted by numerous randomly stacked graphene flakes. It is found that AO induced functionalization of these films through the formation of epoxy groups, sp3 configuration, ether, and double and triple C–O groups. The films turn to be hydrophilic after exposed to AO. The contact angle increases with AO exposure time. This phenomenon is attributed to the lower surface roughness induced by collision and/or edge erosion of energetic ions to the film surface and is further explained by the Wenzel model. The demonstrated strategy can overcome limitations of Hummers method, provide possibility to gain functionalization and wettability transition in liquid-phase exfoliated basal-defect- and oxide-free graphene in the dry environment, and may extend the study and application of this material in spacecraft in low earth orbit

  14. Atomic force microscopy studies on phase transitions and surface morphology transformation of CMTC crystals

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, X.N.; Xu, D.; Yuan, D.R.; Sun, D.L.; Lu, M.K.; Jiang, M.H. [State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Jinan (China)

    2002-11-01

    Atomic force microscopy (AFM) has been used to investigate the phase transitions and surface morphology transformation of cadmium mercury thiocyanate (CMTC) crystals, which are highly efficient nonlinear optical (NLO) materials for generating blue-violet light by laser frequency doubling. Amorphous aggregates at the crystalline steps become greatly contracted and much more crystalloid after the crystal was kept for one day. Elimination of dangling bonds, which lower the surface free energy at the crystal surface, and structural adjustment inside the crystal are assumed to cause this phase transition. Surface morphology transformations were also observed in CMTC crystals during and after multiple scanning by AFM tips. We have visualized the continuous translation process from two-dimensional nuclei to trigonal microcrystals with almost equal sizes during multiple scanning. In other cases, however, the surface morphology did not change at all during scanning, but became greatly altered hours after scanning. These experimental results suggest that reconstruction is a characteristic growth phenomenon on CMTC crystal surfaces. Reconstruction probably results from the formation of intervening metastable phases that have the potential to arrive at more stable stages; however, multiple scanning of AFM tips greatly affects this translation process. (orig.)

  15. A comparison of the frequencies of the 1S-2S and 2S-4P transitions in atomic hydrogen

    International Nuclear Information System (INIS)

    The difference between the frequency of the 2S-4P1/2 transition and a quarter of the 1S-2S transition frequency in atomic hydrogen has been measured by high-resolution laser spectroscopy. The result is 4696.3 (2.0) MHz, from which the value 8168 (8) MHz is derived for the 1S Lamb shift. This is the first determination of this quantify from continuous wave spectroscopy without frequency standards. (author)

  16. Investigating the particle to fibre transition threshold during electrohydrodynamic atomization of a polymer solution.

    Science.gov (United States)

    Husain, O; Lau, W; Edirisinghe, M; Parhizkar, M

    2016-08-01

    Electrohydrodynamic atomization (EHDA) is a key research area for producing micro and nano-sized structures. This process can be categorized into two main operating regimes: electrospraying for particle generation and electrospinning for fibre production. Producing particles/fibres of the desired size or morphology depends on two main factors; properties of the polymeric solution used and the processing conditions including flow rate, applied voltage and collection distance. In this work the particle-fibre transition region was analyzed by changing the polymer concentration of PLGA poly (lactic-co-glycolic acid) in acetone between 2 and 25wt%. Subsequently the processing conditions were adjusted to study the optimum transition parameters. Additionally the EHDA configuration was also modified by adding a metallic plate to observe the deposition area. The diameter and the distance of the plate from the capillary tip were adjusted to investigate variations in particle and fibre morphologies as well. It was found that complete transition from particles to fibres occurs at 20wt% indicating concentration to be the dominant criterion. Low flow rates yielded fibres without beads. However the applied voltage and distance between the tip of the nozzle jetting the polymer solution and collector (working distance) did not yield definitive results. Reducing the collector distance and increasing applied voltages produces smooth as well as beaded fibres. Addition of a metal plate reduces particle size by ~1μm; the fibre size increases especially with increasing plate diameter while bead density and size reduces when the disc is fixed closer to the capillary tip. Additionally, the deposition area is reduced by 70% and 57% with the addition of metal plates of 30mm and 60mm, respectively. The results indicate that a metal plate can be utilized further to tune the particle/fibre size and morphology and this also significantly increases the yield of EHDA process which is currently a

  17. Conformal SiO2 coating of sub-100 nm diameter channels of polycarbonate etched ion-track channels by atomic layer deposition

    Directory of Open Access Journals (Sweden)

    Nicolas Sobel

    2015-02-01

    Full Text Available Polycarbonate etched ion-track membranes with about 30 µm long and 50 nm wide cylindrical channels were conformally coated with SiO2 by atomic layer deposition (ALD. The process was performed at 50 °C to avoid thermal damage to the polymer membrane. Analysis of the coated membranes by small angle X-ray scattering (SAXS reveals a homogeneous, conformal layer of SiO2 in the channels at a deposition rate of 1.7–1.8 Å per ALD cycle. Characterization by infrared and X-ray photoelectron spectroscopy (XPS confirms the stoichiometric composition of the SiO2 films. Detailed XPS analysis reveals that the mechanism of SiO2 formation is based on subsurface crystal growth. By dissolving the polymer, the silica nanotubes are released from the ion-track membrane. The thickness of the tube wall is well controlled by the ALD process. Because the track-etched channels exhibited diameters in the range of nanometres and lengths in the range of micrometres, cylindrical tubes with an aspect ratio as large as 3000 have been produced.

  18. Electronic Transitions in Conformationally Controlled Tetrasilanes with a Wide Range of SiSiSiSi Dihedral Angles

    Czech Academy of Sciences Publication Activity Database

    Tsuji, H.; Fogarty, H. A.; Ehara, M.; Fukuda, R.; Casher, D. L.; Tamao, K.; Nakatsuji, H.; Michl, Josef

    2014-01-01

    Roč. 20, č. 30 (2014), s. 9431-9441. ISSN 0947-6539 Institutional support: RVO:61388963 Keywords : conformational effects * electronic spectra * SAC-CI calculations * silicon * UV/ Vis spectroscopy Subject RIV: CC - Organic Chemistry Impact factor: 5.731, year: 2014

  19. Optical trapping of ultracold dysprosium atoms: transition probabilities, dynamic dipole polarizabilities and van der Waals $C_6$ coefficients

    CERN Document Server

    Li, Hui; Dulieu, Olivier; Nascimbene, Sylvain; Lepers, Maxence

    2016-01-01

    The efficiency of optical trapping of ultracold atoms depend on the atomic dynamic dipole polarizability governing the atom-field interaction. In this article, we have calculated the real and imaginary parts of the dynamic dipole polarizability of dysprosium in the ground and first excited level. Due to the high electronic angular momentum of those two states, the polarizabilities possess scalar, vector and tensor contributions that we have computed, on a wide range of trapping wavelengths, using the sum-over-state formula. Using the same formalism, we have also calculated the $C_6$ coefficients characterizing the van der Waals interaction between two dysprosium atoms in the two lowest levels. We have computed the energies of excited states and the transition probabilities appearing in the sums, using a combination of \\textit{ab initio} and least-square-fitting techniques provided by the Cowan codes and extended in our group. Regarding the real part of the polarizability, for field frequencies far from atomic...

  20. Vibrational properties of vacancy in bcc transition metals using embedded atom method potentials

    Indian Academy of Sciences (India)

    Vandana Gairola; P D Semalty; P N Ram

    2013-06-01

    The embedded atom method (EAM) potentials, with the universal form of the embedding function along with the Morse form of pair potential, have been employed to determine the potential parameters for three bcc transition metals: Fe, Mo, and W, by fitting to Cauchy pressure $(C_{12} − C_{44})/2$, shear constants $G_{v} = (C_{11} − C_{12} + 3C_{44})/5$ and 44, cohesive energy and the vacancy formation energy. The obtained potential parameters are used to calculate the phonon dispersion spectra of these metals. Large discrepancies are found between the calculated results of phonon dispersion using the EAM and the experimental phonon dispersion results. Therefore, to overcome this inadequacy of the EAM model, we employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy. The phonon dispersions calculated using potential parameters obtained from the MEAM show good agreement with experimental results compared to those obtained from the EAM. Using the calculated phonons, we evaluate the local density of states of the neighbours of vacancy using the Green’s function method. The local frequency spectrum of first neighbours of vacancy in Mo shows an increase at higher frequencies and a shift towards the lower frequencies whereas in Fe and W, the frequency spectrum shows a small decrease towards higher frequency and small shift towards lower frequency. For the second neighbours of vacancy in all the three metals, the local frequency spectrum is not much different from that of the host atom. The local density of states of the neighbours of the vacancy has been used to calculate the mean square displacements and the formation entropy of vacancy. The calculated mean square displacements of the first neighbours of vacancy are found to be higher than that of the host atom, whereas it is lower for the second neighbours. The calculated results of the formation entropy of the vacancy

  1. van der Waals - Zeeman transitions of metastable neon atoms passing through a micro-slit copper grating

    Science.gov (United States)

    Karam, J.-C.; Grucker, J.; Boustimi, M.; Perales, F.; Bocvarski, V.; Baudon, J.; Vassilev, G.; Robert, J.; Ducloy, M.

    2006-04-01

    Surface-induced transitions between Zeeman sub-levels of metastable neon atoms traversing a micro-slit copper grating are investigated. The quadrupolar part of the surface van der Waals interaction suddenly perturbs the evolution of the Zeeman sub-levels in a magnetic field B, giving rise to van der Waals - Zeeman transitions. Exothermal inelastic transitions are identified by the related deflection γ. In a diagram (γ, B1/2) the location of the inelastic peaks is fitted by straight lines of slopes proportional to |Δm|-1/2, where Δm is the magnetic number change.

  2. Critical Evaluation of Data on Atomic Energy Levels, Wavelengths, and Transition Probabilities

    International Nuclear Information System (INIS)

    All modern concepts of implementation of thermonuclear fusion for energy production involve high- temperature plasmas confined by different methods. These plasmas generally contain impurities of multiple chemical elements in various stages of ionization. These impurities can be used to control and diagnose the plasma conditions. In both cases, extensive kinetic modeling is required in order to produce a predictable response of plasma parameters to changes in impurity contents and extract the plasma parameters from observed spectra. This implies that a large quantity of atomic data must be precisely known. One of the primary goals of the Atomic Spectroscopy Data Center of the National Institute of Standards and Technology (NIST) is to provide such critically evaluated data to the fusion research community. I will describe the methods we are using in this compilation process. Our procedure begins with an exhaustive review of the literature for relevant data. This process makes use of our online bibliographic databases. The critical assessment of atomic wavelengths and their energy- level classifications is based on level schemes and theoretical interpretations that have survived examinations for consistency (experimental, isoelectronic, theoretical). Reliable line classifications are thus a primary output of our evaluations of the laboratory data and analysis. We include leading eigenvector percentages for the energy levels, where available, and references to theoretical calculations in our level compilations. These give an immediate indication whether large deviations from, for example, Russell-Saunders multiplet intensities can be expected and serve as a guide to the theoretical literature. Calculations are used to help discriminate between possible contradictory line classifications. Our critical assessment of atomic transition probabilities follows a well-developed systematic approach. This is a key element of our work, since practically all calculated data - the

  3. Ultrabright multikilovolt x-ray source: saturated amplification on noble gas transition arrays from hollow atom states

    Science.gov (United States)

    Rhodes, Charles K.; Boyer, Keith

    2004-02-17

    An apparatus and method for the generation of ultrabright multikilovolt x-rays from saturated amplification on noble gas transition arrays from hollow atom states is described. Conditions for x-ray amplification in this spectral region combine the production of cold, high-Z matter, with the direct, selective multiphoton excitation of hollow atoms from clusters using ultraviolet radiation and a nonlinear mode of confined, self-channeled propagation in plasmas. Data obtained is consistent with the presence of saturated amplification on several transition arrays of the hollow atom Xe(L) spectrum (.lambda..about.2.9 .ANG.). An estimate of the peak brightness achieved is .about.10.sup.29 .gamma..multidot.s.sup.-1.multidot.mm.sup.-2.multidot.mr.sup.-2 (0.1% Bandwidth).sup.-1, that is .about.10.sup.5 -fold higher than presently available synchotron technology.

  4. Conformational transitions and stop-and-go nanopore transport of single-stranded DNA on charged graphene

    Science.gov (United States)

    Shankla, Manish; Aksimentiev, Aleksei

    2014-10-01

    Control over interactions with biomolecules holds the key to applications of graphene in biotechnology. One such application is nanopore sequencing, where a DNA molecule is electrophoretically driven through a graphene nanopore. Here we investigate how interactions of single-stranded DNA and a graphene membrane can be controlled by electrically biasing the membrane. The results of our molecular dynamics simulations suggest that electric charge on graphene can force a DNA homopolymer to adopt a range of strikingly different conformations. The conformational response is sensitive to even very subtle nucleotide modifications, such as DNA methylation. The speed of DNA motion through a graphene nanopore is strongly affected by the graphene charge: a positive charge accelerates the motion, whereas a negative charge arrests it. As a possible application of the effect, we demonstrate stop-and-go transport of DNA controlled by the charge of graphene. Such on-demand transport of DNA is essential for realizing nanopore sequencing.

  5. First direct observation of hyperfine effects in muonic deuterium: Atomic hyperfine transition and resonant molecular formation

    International Nuclear Information System (INIS)

    Negative muons in hydrogen induce a rich phenomenology of mesoatomic and mesomolecular processes. On one hand the study of these reactions is of basic interest, because they are rare examples of 3 body Coulomb interactions among particles with comparable masses. On the other hand, the detailed understanding of these processes is essential for the interpretation of results concerning weak interaction. In this work a resonant formation process of the dμd mesomolecule from the upper F = 3/2 state of the μd atom was discovered, while detecting neutrons from muoncatalyzed fusion dμd→He3 + n + μ in cold deuterium gas. Since the molecular formation rates from the two hyperfine states (F = 1/2 and F = 3/2) are found to differ by nearly two orders of magnitude, it was possible for the first time to directly observe the lifetime of the F = 3/2 state. This yields the first accurate experimental value for the hyperfine transition rate lambda sub(d) = 42.6 (1.7) X 106 xs-1. Together with our experiment on fusion gammas in 1H/2H liquid mixtures this result gives the long missed knowledge about the μd hyperfine population in 1H and 1H/2H mixtures (at least at low temperatures). Using this information the two existing experiments on nuclear muoncapture in deuterium were reanalyzed leading to a striking discrepancy between the two experimental values. In addition, these results imply valuable insight into the three body Coulomb problem. The precision of the measured transition rate exceeds all previous experimental data on low energy scattering of μd atoms by one order of magnitude. The strong enhancement of the F = 3/2 molecular formation rate could be explained by a resonance mechanism occurring at low temperatures. These findings give rise to significant corrections to the published molecular formation rates and open new experimental possibilities for even more stringent tests of Coulomb three body calculations. (author)

  6. Conformational ensembles of neuromedin C reveal a progressive coil-helix transition within a binding-induced folding mechanism

    OpenAIRE

    Roca Adrover, Miquel; Sanchis, Pilar; Vilanova, Bartolome; Pauwels, Kris; Martorell, Gabriel; Pérez González, Juan Jesús

    2015-01-01

    Neuromedin C (NMC) is a peptide that regulates various processes in the central nervous system and gastrointestinal tract through its interaction with the bombesin receptor subtype-2 (BB2R). Hence, BB2R antagonists hold the potential to treat disorders that occur as a result of NMC dysfunction or misregulation. However, their efficient design requires a detailed understanding of the structural features of NMC, which hitherto are unknown. Herein, we describe the conformational ensembles of NMC...

  7. Residues Coevolution Guides the Systematic Identification of Alternative Functional Conformations in Proteins.

    Science.gov (United States)

    Sfriso, Pedro; Duran-Frigola, Miquel; Mosca, Roberto; Emperador, Agustí; Aloy, Patrick; Orozco, Modesto

    2016-01-01

    We present here a new approach for the systematic identification of functionally relevant conformations in proteins. Our fully automated pipeline, based on discrete molecular dynamics enriched with coevolutionary information, is able to capture alternative conformational states in 76% of the proteins studied, providing key atomic details for understanding their function and mechanism of action. We also demonstrate that, given its sampling speed, our method is well suited to explore structural transitions in a high-throughput manner, and can be used to determine functional conformational transitions at the entire proteome level. PMID:26688214

  8. Trends in Ground-State Entropies for Transition Metal Based Hydrogen Atom Transfer Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Mader, Elizabeth A.; Manner, Virginia W.; Markle, Todd F.; Wu, Adam; Franz, James A.; Mayer, James M.

    2009-03-10

    Reported herein are thermochemical studies of hydrogen atom transfer (HAT) reactions involving transition metal H-atom donors MIILH and oxyl radicals. [FeII(H2bip)3]2+, [FeII(H2bim)3]2+, [CoII(H2bim)3]2+ and RuII(acac)2(py-imH) [H2bip = 2,2’-bi-1,4,5,6-tetrahydro¬pyrimidine, H2bim = 2,2’-bi-imidazoline, acac = 2,4-pentandionato, py-imH = 2-(2’-pyridyl)¬imidazole)] each react with TEMPO (2,2,6,6-tetramethyl-1-piperidinoxyl) or tBu3PhO• (2,4,6-tri-tert-butylphenoxyl) to give the deprotonated, oxidized metal complex MIIIL, and TEMPOH or tBu3PhOH. Solution equilibrium measurements for the reactions of Co and Fe complexes with TEMPO show a large, negative ground-state entropy for hydrogen atom transfer: ΔSºHAT = -30 ± 2 cal mol-1 K-1 for the two iron complexes and -41 ± 2 cal mol-1 K-1 for [CoII(H2bim)3]2+. The ΔSºHAT for TEMPO + RuII(acac)2(py-imH) is much closer to zero, 4.9 ± 1.1 cal mol-1 K-1. Calorimetric measurements quantitatively confirm the enthalpy of reaction for [FeII(H2bip)3]2+ + TEMPO, thus also confirming ΔSºHAT. Calorimetry on TEMPOH + tBu3PhO• gives ΔHºHAT = 11.2 ± 0.5 kcal mol-1 which matches the enthalpy predicted from the difference in literature solution BDEs. An evaluation of the literature BDEs of both TEMPOH and tBu3PhOH is briefly presented and new estimates are included on the relative enthalpy of solvation for tBu3PhO• vs. tBu3PhOH. The primary contributor to the large magnitude of the ground-state entropy |ΔSºHAT| for the metal complexes is vibrational entropy, ΔSºvib. The common assumption that ΔSºHAT ≈ 0 for HAT reactions, developed for organic and small gas phase molecules, does not hold for transition metal based HAT reactions. The trend in magnitude of |ΔSºHAT| for reactions with TEMPO, RuII(acac)2(py-imH) << [FeII(H2bip)3]2+ = [FeII(H2bim)3]2+ < [CoII(H2bim)3]2+, is surprisingly well predicted by the trends for electron transfer half-reaction entropies, ΔSºET, in aprotic solvents. ΔSºET and

  9. Wafer-scale, conformal and direct growth of MoS2 thin films by atomic layer deposition

    Science.gov (United States)

    Jang, Yujin; Yeo, Seungmin; Lee, Han-Bo-Ram; Kim, Hyungjun; Kim, Soo-Hyun

    2016-03-01

    Molybdenum disulfide (MoS2) thin films were grown directly on SiO2 covered wafers by atomic layer deposition (ALD) at the deposition temperatures ranging from 175 to 225 °C using molybdenum hexacarbonyl [Mo(CO)6] and H2S plasma as the precursor and reactant, respectively. Self-limited film growth on the thermally-grown SiO2 substrate was observed with both the precursor and reactant pulsing time. The growth rate was ∼0.05 nm/cycle and a short incubation cycle of around 13 was observed at a deposition temperature of 175 °C. The MoS2 films formed nanocrystalline microstructure with a hexagonal crystal system (2H-MoS2), which was confirmed by X-ray diffraction and transmission electron microscopy. Single crystal MoS2 nanosheets, ∼20 nm in size, were fabricated by controlling the number of ALD cycles. The ALD-MoS2 thin films exhibited good stoichiometry with negligible C impurities, approximately 0.1 at.% from Rutherford backscattering spectrometry (RBS). X-ray photoelectron spectroscopy confirmed the formation of chemical bonding from MoS2. The step coverage of ALD-MoS2 was approximately 75% at a 100 nm sized trench. Overall, the ALD-MoS2 process made uniform deposition possible on the wafer-scale (4 in. in diameter).

  10. Thermodynamic analysis of conformational transitions in oligonucleotide complexes in presence of Na(+) and Mg(2+) ions, using "staggering zipper" model.

    Science.gov (United States)

    Blagoi, Yurii; Zozulya, Victor; Egupov, Sergey; Onishchenko, Vladimir; Gladchenko, Galina

    2007-05-01

    Curves of transitions in double (2-->1 transition) and triple (3-->2 transition) complexes of oligonucleotides dA(N1)with dT(N2) in solutions with Na(+) and Mg(2+) are calculated for the case of oligomer lengths from 10 to 500 nucleotides in the wide range of ion concentrations. The calculated curves of transitions and their differential analogs reflect rather exactly the position and form of experimental curves and describe dependences of transition temperatures on the length of molecules, their concentration, and ionic conditions. Values of the nucleation parameter beta for the systems studied are determined by comparison of the calculated and experimental data obtained in a number of works. The average beta value equal to 10(-3) l/mole is in an agreement with values reported for similar systems earlier. It is shown that disordering of duplex and triplex ends ("end fraying") has an essential influence on the form of melting curves, their asymmetry and the increase of the transition interval. PMID:17309076

  11. Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    International Nuclear Information System (INIS)

    Binding energy of the Mg12O12 nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg12O12 nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg12O12 nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg12O12 are preserved to some extent due to the interaction between the TM and Mg12O12 nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg11(TM)O12 complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping. - Highlights: • Binding energy of the Mg12O12 nanocage doped with transition metals was studied. • The most stable structures were determined near the minimum of the binding energy. • The encapsulated Ni atom has a larger binding energy than the other TM atoms. • Magnetic moment of the endohedrally doped TM atoms in the Mg12O12 are preserved

  12. ac Stark shift measurements of the clock transition in cold Cs atoms: Scalar and tensor light shifts of the D2 transition

    Science.gov (United States)

    Costanzo, G. A.; Micalizio, S.; Godone, A.; Camparo, J. C.; Levi, F.

    2016-06-01

    The ac Stark shift, or light shift, is a physical phenomenon that plays a fundamental role in many applications ranging from basic atomic physics to applied quantum electronics. Here, we discuss experiments testing light-shift theory in a cold-atom cesium fountain clock for the Cs D2 transition (i.e., 6 2S1 /2→6 2P3 /2 at 852 nm). Cold-atom fountains represent a nearly ideal system for the study of light shifts: (1) The atoms can be perturbed by a field of arbitrary character (e.g., coherent field or nonclassical field); (2) there are no trapping fields to complicate data interpretation; (3) the probed atoms are essentially motionless in their center-of-mass reference frame, T ˜ 1 μK; and (4) the atoms are in an essentially collisionless environment. Moreover, in the present work the resolution of the Cs excited-state hyperfine splittings implies that the D2 ac Stark shift contains a nonzero tensor polarizability contribution, which does not appear in vapor phase experiments due to Doppler broadening. Here, we test the linearity of the ac Stark shift with field intensity, and measure the light shift as a function of field frequency, generating a "light-shift curve." We have improved on the previous best test of theory by a factor of 2, and after subtracting the theoretical scalar light shift from the experimental light-shift curves, we have isolated and tested the tensor light shift for an alkali D2 transition.

  13. Precision spectroscopy of the 2S-4P1/2 transition in atomic hydrogen on a cold thermal beam of optically excited 2S atoms

    International Nuclear Information System (INIS)

    The 'proton size puzzle', i.e. the discrepancy between the values for the proton r.m.s. charge radius deduced from precision spectroscopy of atomic hydrogen and electron-proton-scattering on one side and the value deduced from muonic hydrogen spectroscopy on the other side, has been persisting for more than two years now. Although huge efforts have been put into trying to resolve this discrepancy from experimental and theoretical side, no convincing argument could be found so far. In this talk, we report on a unique precision spectroscopy experiment on atomic hydrogen, which is aiming to bring some light to the hydrogen part of the puzzle: In contrast to any previous high resolution experiment probing a transition frequency between the meta-stable 2S state and a higher lying nL state (n=3,4,6,8,12, L=S,P,D), our measurement of the 2S-4P1/2 transition frequency is the first experiment being performed on a cold thermal beam of hydrogen atoms optically excited to the 2S state. We will discuss how this helps to efficiently suppresses leading systematic effects of previous measurements and present the preliminary results we obtained so far.

  14. Atomic transition frequencies, isotope shifts, and sensitivity to variation of the fine structure constant for studies of quasar absorption spectra

    CERN Document Server

    Berengut, J C; Flambaum, V V; King, J A; Kozlov, M G; Murphy, M T; Webb, J K

    2010-01-01

    Theories unifying gravity with other interactions suggest spatial and temporal variation of fundamental "constants" in the Universe. A change in the fine structure constant, alpha, could be detected via shifts in the frequencies of atomic transitions in quasar absorption systems. Recent studies using 140 absorption systems from the Keck telescope and 153 from the Very Large Telescope, suggest that alpha varies spatially. That is, in one direction on the sky alpha seems to have been smaller at the time of absorption, while in the opposite direction it seems to have been larger. To continue this study we need accurate laboratory measurements of atomic transition frequencies. The aim of this paper is to provide a compilation of transitions of importance to the search for alpha variation. They are E1 transitions to the ground state in several different atoms and ions, with wavelengths ranging from around 900 - 6000 A, and require an accuracy of better than 10^{-4} A. We discuss isotope shift measurements that are...

  15. FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions

    International Nuclear Information System (INIS)

    FTIR spectra of 1-propanol in an argon matrix were studied in the range 11 to 30 K. Principal component analysis of dynamic FTIR spectra and nonlinear band shape fitting has been carried out. The peaks of monomer, open dimer, mixed propanol-water dimer and those of higher H-bond clusters have been resolved and analyzed. The attribution of certain FTIR peaks has been supported by proper density functional theory calculations. Analyzing dependences of the integral band intensities of various aggregates on temperature it has been deduced that in the initial stage of clustering monomers and dimers are the basic building blocks forming higher H-bond clusters. The peaks assigned to two conformers of monomers and mixed propanol-water dimers were investigated processing the temperature dependences of their integral intensities in Arrhenius plot. The obtained values of 0.18 kJ.mol-1 for propanol monomer and 0.26 kJ.mol-1 for mixed dimer are well comparable with the energy differences between the global minimum conformation of 1-propanol (Gt) and some other energetically higher structures (Tt or Tg).

  16. Demonstration of a Sagnac-Type Cold Atom Interferometer with Stimulated Raman Transitions

    Institute of Scientific and Technical Information of China (English)

    WANG Ping; LI Run-Bing; YAN Hui; WANG Jin; ZHAN Ming-Sheng

    2007-01-01

    @@ Cold-matter-wave Sagnac interferometers possess many advantages over their thermal atomic beam counterparts when they are used as precise inertial sensors. We report a realization of a Sagnac-type interferometer with cold atoms.

  17. Time-resolved fluorescence spectroscopy of matrix-isolated silver atoms after pulsed excitation of inner-shell transitions

    Science.gov (United States)

    Hebert, T.; Wiggenhauser, H.; Schriever, U.; Kolb, D. M.

    1990-02-01

    The energy dissipation in matrix-isolated silver atoms after pulsed vacuum ultraviolet (VUV) excitation of 4d-5p transitions has been studied by time-resolved fluorescence spectroscopy. The decay behavior of the various fluorescence bands has been analyzed and a model for the relaxation process proposed within the framework of a two-dimensional configuration-coordinate diagram. If minute quantities of Ag2 are present in the matrix, the analysis requires consideration of energy transfer between silver atoms and dimers.

  18. Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation

    Directory of Open Access Journals (Sweden)

    R.M. Balabai

    2016-06-01

    Full Text Available Within the methods of density functional theory and ab initio pseudopotential, we have obtained the spatial distributions of the density of valence electron and the electronic energy spectrum for the small clusters from the atoms of Cu, Ni, Co, O, Si with the aim to determine the mechanisms of their high catalytic activity. Electron’s levels of catalyst guide course of chemical reaction. We explored, that the organization of electronic states of nanocatalysts on the basis of transition metals possible control by changing the spatial organization of clusters and adding electronegative atoms.

  19. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    CERN Document Server

    Beterov, I I; Yakshina, E A; Ryabtsev, I I; Tretyakov, D B; Entin, V M; MacCormick, C; Piotrowicz, M J; Kowalczyk, A; Bergamini, S

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transitions between rubidium Rydberg states has been found.

  20. Spectroscopy of 1S0- 3P1 transition of magnesium atom in an external absorption cell

    Science.gov (United States)

    Bagayev, S. N.; Baraulya, V. I.; Bonert, A. E.; Goncharov, A. N.; Seydaliev, M. R.

    2001-09-01

    The results of saturated absorption spectroscopy of the intercombination 1S0- 3P1 transition of magnesium atoms at 457 nm in an external absorption cell are presented. A laser system based on a Ti:Sa laser with frequency doubling in a LBO nonlinear crystal was used in these experiments. Saturated absorption resonances of magnesium in an external cell at the 1S0- 3P1 transition have been obtained for the first time. Pressure broadening of resonances equal to 12.5±1.5 kHz/mTorr has been measured.

  1. Data supporting the involvement of the adenine nucleotide translocase conformation in opening the Tl(+)-induced permeability transition pore in Ca(2+)-loaded rat liver mitochondria.

    Science.gov (United States)

    Korotkov, Sergey M

    2016-06-01

    There we made available information about the effects of the adenine nucleotide translocase (ANT) 'c' conformation fixers (phenylarsine oxide (PAO), tert-butylhydroperoxide (tBHP), and carboxyatractyloside) as well as thiol reagent (4,4'-diisothiocyanostilbene-2,2'-disulfonate (DIDS)) on isolated rat liver mitochondria. We observed a decrease in A540 (mitochondrial swelling) and respiratory control rates (RCRADP [state 3/state 4] and RCRDNP [2,4-dinitrophenol-uncoupled state/basal state or state 4]), as well as an increase in Ca(2+)-induced safranin fluorescence (F485/590, arbitrary units), showed a dissipation in the inner membrane potential (ΔΨmito), in experiments with energized rat liver mitochondria, injected into the buffer containing 25-75 mM TlNO3, 125 mM KNO3, and 100 µM Ca(2+). The fixers and DIDS, in comparison to Ca(2+) alone, greatly increased A540 decline and the rate of Ca(2+)-induced ΔΨmito dissipation. These reagents also markedly decreased RCRADP and RCRDNP. The MPTP inhibitors (ADP, cyclosporin A, bongkrekic acid, and N-ethylmaleimide) fixing the ANT in 'm' conformation significantly hindered the above-mentioned effects of the fixers and DIDS. A more complete scientific analysis of these findings may be obtained from the manuscript "To involvement the conformation of the adenine nucleotide translocase in opening the Tl(+)-induced permeability transition pore in Ca(2+)-loaded rat liver mitochondria" (Korotkov et al., 2016 [1]). PMID:27054168

  2. Diode laser operating on an atomic transition limited by an isotope ⁸⁷Rb Faraday filter at 780 nm.

    Science.gov (United States)

    Tao, Zhiming; Hong, Yelong; Luo, Bin; Chen, Jingbiao; Guo, Hong

    2015-09-15

    We demonstrate an extended cavity Faraday laser system using an antireflection-coated laser diode as the gain medium and the isotope (87)Rb Faraday anomalous dispersion optical filter (FADOF) as the frequency selective device. Using this method, the laser wavelength works stably at the highest transmission peak of the isotope (87)Rb FADOF over the laser diode current from 55 to 140 mA and the temperature from 15°C to 35°C. Neither the current nor the temperature of the laser diode has significant influence on the output frequency. Compared with previous extended cavity laser systems operating at frequencies irrelevant to spectacular atomic transition lines, the laser system realized here provides a stable laser source with the frequency operating on atomic transitions for many practical applications. PMID:26371933

  3. Roughness of the SiC/SiO{sub 2} vicinal interface and atomic structure of the transition layers

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Peizhi; Li, Guoliang; Duscher, Gerd, E-mail: gduscher@utk.edu [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, Tennessee 37996 (United States); Sharma, Yogesh K.; Ahyi, Ayayi C.; Isaacs-Smith, Tamara; Williams, John R.; Dhar, Sarit [Department of Physics, Auburn University, Auburn, Alabama 36849 (United States)

    2014-11-01

    The SiC/SiO{sub 2} interface is generally considered to be the cause for the reduced electron mobility of SiC power devices. Previous studies have shown a correlation between the mobility and the transition layer width at the SiC/SiO{sub 2} interface. The authors investigated this interface with atomic resolution Z-contrast imaging and electron energy-loss spectroscopy, and discovered that this transition region was due to the roughness of the vicinal interface. The roughness of a vicinal interface consisted of atomic steps and facets deviating from the ideal off-axis cut plane. The authors conclude that this roughness is limiting the mobility in the channels of SiC MOSFETs.

  4. Structural Exploration and Conformational Transitions in MDM2 upon DHFR Interaction from Homo sapiens: A Computational Outlook for Malignancy via Epigenetic Disruption

    Science.gov (United States)

    Banerjee, Arundhati; Ray, Sujay

    2016-01-01

    Structural basis for exploration into MDM2 and MDM2-DHFR interaction plays a vital role in analyzing the obstruction in folate metabolism, nonsynthesis of purines, and further epigenetic regulation in Homo sapiens. Therefore, it leads to suppression of normal cellular behavior and malignancy. This has been earlier documented via yeast two-hybrid assays. So, with a novel outlook, this study explores the molecular level demonstration of the best satisfactory MDM2 model selection after performing manifold modeling techniques. Z-scores and other stereochemical features were estimated for comparison. Further, protein-protein docking was executed with MDM2 and the experimentally validated X-ray crystallographic DHFR. Residual disclosure from the best suited simulated protein complex disclosed 18 side chain and 3 ionic interactions to strongly accommodate MDM2 protein into the pocket-like zone in DHFR due to the positive environment by charged residues. Lysine residues from MDM2 played a predominant role. Moreover, evaluation from varied energy calculations, folding rate, and net area for solvent accessibility implied the active participation of MDM2 with DHFR. Fascinatingly, conformational transitions from coils to helices and β-sheets after interaction with DHFR affirm the conformational strength and firmer interaction of human MDM2-DHFR. Therefore, this probe instigates near-future clinical research and interactive computational investigations with mutations.

  5. Atomic screening effects on electron-neutrino angular correlation and β-decay asymmetry in allowed transitions

    International Nuclear Information System (INIS)

    Atomic screening effects on the electron-neutrino angular correlation coefficient a0 and the β asymmetry coefficient A0, in allowed transitions, are studied. It has long been known that the dominant screening effect on the spectrum is the replacement, in the factor which represents the phase space of the β particle, of W, the energy with which the β particle emerges, by W-V0, the energy with which it is born; V0 is the energy of interaction of the β particle at the origin with the potential generated there by the atomic electrons. [One also replaces the momentum p=p(W) by p'=p(W-V0).] One might well expect a similar result for screening effects on a0 and A0, which include the influence of the nuclear Coulomb potential---and this intuitive expectation is shown to be the case. One need merely replace the velocity of emergence v=v(W) in the correlation functions by the velocity at birth, v'=v(W-V0). As for the case of the spectrum, the effect can be obtained by using a static approximation, with the atomic electrons unaffected by the β particle, and with the screening potential treated to second order; the effect of virtual or real excitation of the atomic electrons is negligible. The screening effect is of order 10-4 for most superallowed and mirror image transitions (presently, both theory and experiment for superallowed transitions---with implications for electro-weak theory and the standard model---give ft values accurate to about one part in 103); it can be as large as 20% for some pure Gamow-Teller transitions, for which the nuclear matrix element does not enter into the analysis of a0 and A0

  6. Atomic force microscopy imaging of transition metal layered compounds: A two-dimensional stick–slip system

    OpenAIRE

    Kerssemakers, J.; De Hosson, J.Th.M.

    1995-01-01

    Various layered transition metal dichalcogenides were scanned with an optical-lever atomic force microscope (AFM). The microscopic images indicate the occurrence of strong lateral stick–slip effects. In this letter, two models are presented to describe the observations due to stick–slip, i.e., either as a static or as a dynamic phenomenon. Although both models describe correctly the observed shapes of the unit cell, details in the observed and simulated images point at dynamic nonequilibrium ...

  7. First application of superconducting transition-edge-sensor microcalorimeters to hadronic-atom x-ray spectroscopy

    CERN Document Server

    Okada, S; Curceanu, C; Doriese, W B; Fowler, J W; Gard, J; Gustafsson, F P; Hashimoto, T; Hayano, R S; Hirenzaki, S; Hays-Wehle, J P; Hilton, G C; Ikeno, N; Iliescu, M; Ishimoto, S; Itahashi, K; Iwasaki, M; Koike, T; Kuwabara, K; Ma, Y; Marton, J; Noda, H; O'Neil, G C; Outa, H; Reintsema, C D; Sato, M; Schmidt, D R; Shi, H; Suzuki, K; Suzuki, T; Swetz, D S; Tatsuno, H; Uhlig, J; Ullom, J N; Widmann, E; Yamada, S; Yamagata-Sekihara, J; Zmeskal, J

    2016-01-01

    High-resolution pionic-atom x-ray spectroscopy was performed with an x-ray spectrometer based on a 240-pixel array of superconducting transition-edge-sensor (TES) microcalorimeters at the piM1 beam line of the Paul Scherrer Institute. X-rays emitted by pionic carbon via the 4f->3d transition and the parallel 4d->3p transition were observed with a full-width-at-half-maximum energy resolution of 6.8 eV at 6.4 keV. Measured x-ray energies are consistent with calculated electromagnetic values which considered the strong-interaction effect assessed via the Seki-Masutani potential for the 3p energy level, and favor the electronic population of two filled 1s electrons in the K-shell. Absolute energy calibration with an uncertainty of 0.1 eV was demonstrated under a high-rate hadron beam condition of 1.45 MHz. This is the first application of a TES spectrometer to hadronic-atom x-ray spectroscopy and is an important milestone towards next-generation high-resolution kaonic-atom x-ray spectroscopy.

  8. Accurate measurement of the quadratic Zeeman coefficient of 87Rb clock transition based on the Ramsey atom interferometer

    International Nuclear Information System (INIS)

    The quadratic Zeeman coefficient was previously measured by using the single pulse spectroscopy method, in which the experimental resolution is limited by the line width of the spectrum of the clock transition. In this paper, an accurate measurement of the quadratic Zeeman coefficient is presented by using the Ramsey atom interferometer. The line width of the central Ramsey fringe of the 87Rb clock transition, which depends on the interrogation time, is much narrower than that of the single pulse spectroscopy method. The measurement uncertainty of less than 1 Hz G−2 is realized, which is much better than the other current existing results. The measured quadratic Zeeman coefficient of the 87Rb clock transition is 575.33±0.36 Hz G−2 by the Raman Ramsey atom interferometer, and 575.48 ± 0.30 Hz G−2 by the microwave Ramsey atom interferometer, which coincides well with the theoretical result of 575.15 Hz G−2 calculated by the Breit–Rabi formula. (paper)

  9. Transverse coherence of a natural metastable-atom nozzle beam : Scattering and van der Waals-Zeeman transitions

    Science.gov (United States)

    Baudon, J.; Karam, J.-C.; Boustimi, M.; Perales, F.; Bocvarski, V.; Vassilev, G.; Reinhardt, J.; Mainos, C.; Grucker, J.; Wipf, N.; Robert, J.

    2004-12-01

    By use of the resonant metastability-exchange process, a metastable-atom beam possessing all genuine qualities of a " natural " ground-state atom nozzle beam is prepared. Owing to the angular narrowness (0.35 mrad) and smallness of the effective source diameter (15 μm) of this beam, the scattering of metastable atoms by a silicon-nitride nano-slit grating is investigated in detail, in a partially coherent regime. The elastic scattering exhibits high-order diffraction peaks combined with a standard van der Waals deflection effect. When a static magnetic field is present, surface-induced exo-energetic transitions among Zeeman sub-levels are observed.

  10. An exacting transition probability measurement - a direct test of atomic many-body theories

    OpenAIRE

    Tarun Dutta; Debashis De Munshi; Dahyun Yum; Riadh Rebhi; Manas Mukherjee

    2016-01-01

    A new protocol for measuring the branching fraction of hydrogenic atoms with only statistically limited uncertainty is proposed and demonstrated for the decay of the P$_{3/2}$ level of the barium ion, with precision below $0.5\\%$. Heavy hydrogenic atoms like the barium ion are test beds for fundamental physics such as atomic parity violation and they also hold the key to understanding nucleo-synthesis in stars. To draw definitive conclusion about possible physics beyond the standard model by ...

  11. Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

    Science.gov (United States)

    D'Abramo, Marco; Aschi, Massimiliano; Amadei, Andrea

    2014-04-28

    Here, we extend a recently introduced theoretical-computational procedure [M. D'Alessandro, M. Aschi, C. Mazzuca, A. Palleschi, and A. Amadei, J. Chem. Phys. 139, 114102 (2013)] to include quantum vibrational transitions in modelling electronic spectra of atomic molecular systems in condensed phase. The method is based on the combination of Molecular Dynamics simulations and quantum chemical calculations within the Perturbed Matrix Method approach. The main aim of the presented approach is to reproduce as much as possible the spectral line shape which results from a subtle combination of environmental and intrinsic (chromophore) mechanical-dynamical features. As a case study, we were able to model the low energy UV-vis transitions of pyrene in liquid acetonitrile in good agreement with the experimental data. PMID:24784250

  12. Self-Doping of Ultrathin Insulating Films by Transition Metal Atoms

    OpenAIRE

    Li, Zhe; Chen, H. -Y. T; Schouteden, Koen; Lauwaet, K; Giordano, L.; Trioni, M. I.; Janssens, Ewald; Iancu, Violeta; Van Haesendonck, Chris; Lievens, Peter; Pacchioni, G.

    2014-01-01

    Single magnetic Co atoms are deposited on atomically thin NaCl films on Au(111). Two different adsorption sites are revealed by high-resolution scanning tunneling microscopy (STM), i.e., at Na and at Cl locations. Using density functional based simulations of the STM images, we show that the Co atoms substitute with either a Na or Cl atom of the NaCl surface, resulting in cationic and anionic Co dopants with a high thermal stability. The dependence of the magnetic coupling between neighboring...

  13. Light-pulse atom interferometric device

    Science.gov (United States)

    Biedermann, Grant; McGuinness, Hayden James Evans; Rakholia, Akash; Jau, Yuan-Yu; Schwindt, Peter; Wheeler, David R.

    2016-03-22

    An atomic interferometric device useful, e.g., for measuring acceleration or rotation is provided. The device comprises at least one vapor cell containing a Raman-active chemical species, an optical system, and at least one detector. The optical system is conformed to implement a Raman pulse interferometer in which Raman transitions are stimulated in a warm vapor of the Raman-active chemical species. The detector is conformed to detect changes in the populations of different internal states of atoms that have been irradiated by the optical system.

  14. Bonds Between Metal Atoms: A New Mode of Transition Metal Chemistry.

    Science.gov (United States)

    Cotton, F. Albert; Chisholm, Malcolm H.

    1982-01-01

    Discusses polynuclear metal clusters (containing two or more metal atoms bonded to one another as well as to nonmetallic elements), including their formation and applications. Studies of bonds between metal atoms reveal superconductors, organic-reaction catalysts, and photosensitive complexes that may play a role in solar energy. (JN)

  15. Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    Science.gov (United States)

    Javan, Masoud Bezi

    2015-07-01

    Binding energy of the Mg12O12 nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg12O12 nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg12O12 nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg12O12 are preserved to some extent due to the interaction between the TM and Mg12O12 nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg11(TM)O12 complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping.

  16. Phase Transitions of PYR14-TFSI as a Function of Pressure and Temperature: the Competition between Smaller Volume and Lower Energy Conformer.

    Science.gov (United States)

    Capitani, F; Trequattrini, F; Palumbo, O; Paolone, A; Postorino, P

    2016-03-24

    A detailed Raman study has been carried out on the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide (PYR14-TFSI) over a wide pressure (0-8 GPa) and temperature (100-300 K) range. The explored thermodynamic region allowed us to study the evolution of the system across different solid and liquid phases. Calculated Raman spectra remarkably helped in the spectral data analysis. In particular, the pressure behavior of the most intense Raman peak and the shape analysis of the ruby fluorescence (used as a local pressure gauge) allowed us to identify a liquid-solid transition around 2.2 GPa at T = 300 K. The low-frequency Raman signal as well as the absence of remarkable spectral shape modifications on crossing the above threshold and the comparison with the spectra of the crystalline phase suggest a glassy nature of the high-pressure phase. A detailed analysis of the pressure dependence of the relative concentration of two conformers of TFSI allowed us to obtain an estimate of the volume variation between trans-TFSI and the smaller cis-TFSI, which is the favored configuration on applying the pressure. Finally, the combined use of both visual inspection and Raman spectroscopy confirmed the peculiar sequence of phase transitions observed as a function of temperature at ambient pressure and the different spectral/morphological characteristics of the two crystalline phases. PMID:26937556

  17. Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation.

    Science.gov (United States)

    Sharma, Pragati; Roy, Sudip; Karimi-Varzaneh, Hossein Ali

    2016-02-25

    Microsecond atomic-scale molecular dynamics simulation has been employed to calculate the glass-transition temperature (Tg) of cis- and trans-1,4-polybutadiene (PB) and 1,4-polyisoprene (PI). Both all-atomistic and united-atom models have been simulated using force fields, already available in literature. The accuracy of these decade old force fields has been tested by comparing calculated glass-transition temperatures to the corresponding experimental values. Tg depicts the phase transition in elastomers and substantially affects various physical properties of polymers, and hence the reproducibility of Tg becomes very crucial from a thermodynamic point of view. Such validation using Tg also evaluates the ability of these force fields to be used for advanced materials like rubber nanocomposites, where Tg is greatly affected by the presence of fillers. We have calculated Tg for a total of eight systems, featuring all-atom and united-atom models of cis- and trans-PI and -PB, which are the major constituents of natural and synthetic rubber. Tuning and refinement of the force fields has also been done using quantum-chemical calculations to obtain desirable density and Tg. Thus, a set of properly validated force fields, capable of reproducing various macroscopic properties of rubber, has been provided. A novel polymer equilibration protocol, involving potential energy convergence as the equilibration criterion, has been proposed. We demonstrate that not only macroscopic polymer properties like density, thermal expansion coefficient, and Tg but also local structural characteristics like end-to-end distance (R) and radius of gyration (Rg) and mechanical properties like bulk modulus have also been equilibrated using our strategy. Complete decay of end-to-end vector autocorrelation function with time also supports proper equilibration using our strategy. PMID:26836395

  18. Highly-conformal p-type copper(I) oxide (Cu2O) thin films by atomic layer deposition using a fluorine-free amino-alkoxide precursor

    International Nuclear Information System (INIS)

    Highlights: • Atomic layer deposition (ALD) of Cu2O using a fluorine-free amino-alkoxide precursor. • The formation of pure and stoichiometric Cu2O thin film by ALD. • Remarkable step coverage at 25 nm trench (aspect ratio: 4.5) and 1.14-μm-high Si nanowires (aspect ratio: 7.6). • p-Type properties with a Hall mobility of 8.05 cm2/V s and optical band gap of 2.52 eV. - Abstract: A highly-conformal and stoichiometric p-type cuprous copper(I) oxide (Cu2O) thin films were grown using atomic layer deposition (ALD) by a fluorine-free amino-alkoxide Cu precursor, bis(1-dimethylamino-2-methyl-2-butoxy)copper (C14H32N2O2Cu), and water vapor (H2O). Among tested deposition temperatures ranging from 120 to 240 °C, a self-limited film growth was clearly confirmed for both precursor and reactant pulsing times at 140 °C. Between 140 and 160 °C, the process exhibited an almost constant growth rate of ∼0.013 nm/cycle and a negligible number of incubation cycles (approximately 6 cycles). The Cu2O films deposited at the optimal temperature (e.g. 140 °C) showed better properties in view of their crystallinity and roughness compared to the films deposited at higher temperatures. Rutherford backscattering spectrometry showed that the film deposited at 140 °C was almost stoichiometric (a ratio of Cu and O ∼2: 1.1) with negligible C and N impurities. X-ray photoelectron spectroscopy further revealed that Cu and O in the film mostly formed Cu2O bonding rather than CuO bonding. Plan-view transmission electron microscopy analysis showed formation of densely packed crystal grains with a cubic crystal structure of cuprous Cu2O. The step coverage of ALD-Cu2O film was remarkable, approximately 100%, over 1.14-μm-high Si nanowires with an aspect ratio (AR) of 7.6:1 and onto nano-trenches (top opening width: 25 nm) with an AR of 4.5:1. Spectroscopic ellipsometry was employed to determine optical constants, giving optical direct band gap of 2.52 eV. Finally, Hall measurement

  19. Protein Conformational Populations and Functionally Relevant Sub-states

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal, Pratul K [ORNL; Burger, Virginia [University of Pittsburgh School of Medicine, Pittsburgh PA; Savol, Andrej [University of Pittsburgh School of Medicine, Pittsburgh PA; Ramanathan, Arvind [ORNL; Chennubhotla, Chakra [University of Pittsburgh School of Medicine, Pittsburgh PA

    2013-01-01

    Functioning proteins do not remain fixed in a unique structure, but instead they sample a range of conformations facilitated by motions within the protein. Even in the native state, a protein exists as a collection of interconverting conformations driven by thermodynamic fluctuations. Motions on the fast time scale allow a protein to sample conformations in the nearby area of its conformational landscape, while motions on slower time scales give it access to conformations in distal areas of the landscape. Emerging evidence indicates that protein landscapes contain conformational substates with dynamic and structural features that support the designated function of the protein. Nuclear magnetic resonance (NMR) experiments provide information about conformational ensembles of proteins. X-ray crystallography allows researchers to identify the most populated states along the landscape, and computational simulations give atom-level information about the conformational substates of different proteins. This ability to characterize and obtain quantitative information about the conformational substates and the populations of proteins within them is allowing researchers to better understand the relationship between protein structure and dynamics and the mechanisms of protein function. In this Account, we discuss recent developments and challenges in the characterization of functionally relevant conformational populations and substates of proteins. In some enzymes, the sampling of functionally relevant conformational substates is connected to promoting the overall mechanism of catalysis. For example, the conformational landscape of the enzyme dihydrofolate reductase has multiple substates, which facilitate the binding and the release of the cofactor and substrate and catalyze the hydride transfer. For the enzyme cyclophilin A, computational simulations reveal that the long time scale conformational fluctuations enable the enzyme to access conformational substates that allow

  20. Conformal house

    DEFF Research Database (Denmark)

    Ryttov, Thomas Aaby; Sannino, Francesco

    2010-01-01

    fixed point. As a consistency check we recover the previously investigated bounds of the conformal windows when restricting to a single matter representation. The earlier conformal windows can be imagined to be part now of the new conformal house. We predict the nonperturbative anomalous dimensions at...... the infrared fixed points. We further investigate the effects of adding mass terms to the condensates on the conformal house chiral dynamics and construct the simplest instanton induced effective Lagrangian terms...

  1. Absolute Transition Probabilities of Lines in the Spectra of Astrophysical Atoms, Molecules, and Ions

    Science.gov (United States)

    Parkinson, W. H.; Smith, P. L.; Yoshino, K.

    1984-01-01

    Progress in the investigation of absolute transition probabilities (A-values or F values) for ultraviolet lines is reported. A radio frequency ion trap was used for measurement of transition probabilities for intersystem lines seen in astronomical spectra. The intersystem line at 2670 A in Al II, which is seen in pre-main sequence stars and symbiotic stars, was studied.

  2. Atomic data from the Iron Project.XLIII. Transition probabilities for Fe V

    OpenAIRE

    Nahar, Sultana N.; Delahaye, Franck; Pradhan, Anil K.; Zeippen, C. J.

    2000-01-01

    An extensive set of dipole-allowed, intercombination, and forbidden transition probabilities for Fe V is presented. The Breit-Pauli R-matrix (BPRM) method is used to calculate 1.46 x 10^6 oscillator strengths for the allowed and intercombination E1 transitions among 3,865 fine-structure levels dominated by configuration complexes with n

  3. Terbium luminescence-lifetime heterogeneity and protein equilibrium conformational dynamics.

    OpenAIRE

    Austin, R H; Stein, D. L.; Wang, J.

    1987-01-01

    The fluorescence decay of the rare earth terbium when bound to the protein calmodulin changes from a simple exponential decay to a complex nonexponential decay as the temperature is lowered below 200 K. We have fit the observed decay curves by assuming that the terbium emission is a forced electric dipole transition and proteins have a distribution of continuous conformational states. Quantitative fits to the data indicate that the root-mean-square configurational deviation of the atoms surro...

  4. DFT Conformation and Energies of Amylose Fragments at Atomic Resolution Part 2: “Band-flip” and “Kink” Forms of Alpha-Maltotetraose

    Science.gov (United States)

    In Part 2 of this series of DFT optimization studies of '-maltotetraose, we present results at the B3LYP/6-311++G** level of theory for conformations denoted “band-flips” and “kinks”. Recent experimental X-ray studies have found examples of amylose fragments with conformations distorted from the us...

  5. Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities: An Experimenter’s View

    Directory of Open Access Journals (Sweden)

    Elmar Träbert

    2014-03-01

    Full Text Available The interpretation of atomic observations by theory and the testing of computational predictions by experiment are interactive processes. It is necessary to gain experience with “the other side” before claims of achievement can be validated and judged. The discussion covers some general problems in the field as well as many specific examples, mostly organized by isoelectronic sequence, of what level of accuracy recently has been reached or which atomic structure or level lifetime problem needs more attention.

  6. Photo- and chemo ionization processes in the saturated rubidium vapors at resonant-excited atomic transition

    International Nuclear Information System (INIS)

    The mutual competition of the two-photon, associative, and penning ionization of the resonant-excited rubidium atoms in a dye-laser field has been investigated. For each ionization channel the ranges of laser intensities and rubidium vapor pressure are determined within the limits of that its contribution is predominant. On the basis of the data obtained the cross section of photo- and collision ionization processes of excited atoms are determined. (author)

  7. Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities: An Experimenter’s View

    OpenAIRE

    Elmar Träbert

    2014-01-01

    The interpretation of atomic observations by theory and the testing of computational predictions by experiment are interactive processes. It is necessary to gain experience with “the other side” before claims of achievement can be validated and judged. The discussion covers some general problems in the field as well as many specific examples, mostly organized by isoelectronic sequence, of what level of accuracy recently has been reached or which atomic structure or level lifetime problem need...

  8. Satellites to Delta n = 1 transitions between high-lying levels of multiply ionized atoms

    Science.gov (United States)

    Koenig, R.; Kolk, K.-H.; Koshelev, K. N.; Kunze, H.-J.

    1989-04-01

    In a theta pinch discharge satellites to Delta n = 1 transitions between high-lying levels are observed for the ions Si IX, Si X, and Si XI, but not for Si XII. They are identified as Delta n = 1 transitions between the corresponding levels of doubly excited systems. At high densities, the series of Rydberg levels above their respective thermal limit are collisionally coupled to their ionization limit. The intensity ratio of a transition to that of its satellite thus offers the unique possibility of measuring the ratio of the population density in the ground energy level of the next ionization stage to that in the lowest excited levels of this ion.

  9. Quantum theory of spectral line shifts and broadening for hyperfine atomic transitions in a buffer gas medium

    International Nuclear Information System (INIS)

    The problem is solved of the formation of hyperfine transition spectral lines of active atoms in the atmosphere of an inert buffer gas. As a basis the quantum kinetic equation for the density matrix of the emitting atom is used. The following assumptions are made in deriving and solving the equation: smallness of the collision time compared with the time of free flight, small probability of reorientation of electron and nuclear spins in each collision and a large number of collisions during the emission period. It is found that the width and shape of the line significantly depend on the intensity of the weak magnetic field which induces Zeeman splitting of the hyperfine sublevels. In a zero magnetic field the line width is comparable to the line shift. With increase of the field intensity up to a certain value 10-2-10 Oe an appreciable decrease of the width occurs and it becomes smaller than the shift by several orders of magnitude. In this case the line shape is approximately Lorentzian. The shifts and widths due to the combined action of the Doppler effect and collisions are expressed in terms of the exact quantum-mechanical scattering amplitudes. Quasiclassical expressions for them and quantum corrections due to the nonclassical nature of translational motion of the atoms, which may reach 10% for light atoms, are found

  10. Sub-doppler spectroscopy based on the transit relaxation of atomic particles in a thin gas cell

    International Nuclear Information System (INIS)

    This paper is the review of methods, achievements, and possibilities of the recently elaborated high-resolution laser spectroscopy based on sub-doppler absorption, fluorescence and polarization resonances (on centers of quantum transitions), which arise because of the specific optical selection of comparatively slow-speed atoms or molecules in a thin cell with a rarefied gas. It is considered two following mechanisms of such velocity selection of atomic particles connected with their flight durations between walls of the thin cell : 1) optical pumping of sublevels of the ground atomic term and 2) optical excitation of long-lived metastable quantum levels. Theoretical bases of elaborated spectroscopy methods are presented. In case of the optical pumping mechanism, experimental technique and results on the record of sub-doppler spectral structure of Cs and Rb atoms and on the frequency stabilization of diode lasers by given methods are described. Perspectives of further development and applications of this new direction of the high-resolution spectroscopy are discussed

  11. The influence of atomic coherence and dipole–dipole interaction on entanglement of two qubits with nondegenerate two-photon transitions

    Indian Academy of Sciences (India)

    E K Bashkirov; M S Mastyugin

    2015-01-01

    Considering two artificial identical atoms interacting with two-mode thermal field through non-degenerate two-photon transitions, this paper studies the influence of atomic coherence and dipole–dipole interaction on the entanglement of two qubits. It is found that the entanglement is greatly enhanced by these mechanisms.

  12. Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.

    Science.gov (United States)

    Yang, Zhong-Zhi; Wang, Jian-Jiang; Zhao, Dong-Xia

    2014-09-01

    To promote accuracy of the atom-bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, the reference charge is set up in the expression of the total energy potential function. We select over 700 model molecules most of which model metalloprotein molecules that come from Protein Data Bank. We set reference charges for different apparent valence states of transition metals and calibrate the parameters of reference charges, valence state electronegativities, and valence state hardnesses for ABEEMσπ through linear regression and least square method. These parameters can be used to calculate charge distributions of metalloproteins containing transition metal atoms (Sc-Zn, Y-Cd, and Lu-Hg). Compared the results of ABEEMσπ charge distributions with those obtained by ab initio method, the quite good linear correlations of the two kinds of charge distributions are shown. The reason why the STO-3G basis set in Mulliken population analysis for the parameter calibration is specially explained in detail. Furthermore, ABEEMσπ method can also quickly and quite accurately calculate dipole moments of molecules. Molecular dynamics optimizations of five metalloproteins as the examples show that their structures obtained by ABEEMσπ fluctuating charge polarizable force field are very close to the structures optimized by the ab initio MP2/6–311G method. This means that the ABEEMσπ/MM can now be applied to molecular dynamics simulations of systems that contain metalloproteins with good accuracy. PMID:25042901

  13. Spin-allowed and spin-forbidden transitions in excited He atoms induced by electron impact

    International Nuclear Information System (INIS)

    Cross sections σ and the corresponding Maxwellian rate coefficients have been calculated for spin-allowed and spin-forbidden n-n' transitions between excited states with the principal quantum number, n, n'=2,3 and 4 in He induced by electron impact. Calculations have been performed using the Coulomb-Born approximation with exchange (CBE) in the partial wave representation with orthogonalized wavefunctions of the initial and final states for the incident electron energies from threshold up to 2000 eV for spin-allowed transitions (ΔS=0) and up to 200 eV for spin-forbidden (intercombination, ΔS=1) transitions where the corresponding cross sections are still relatively large. The fitting parameters for σ and of spin-allowed transitions have been calculated as well. The results are compared with experimental data and other calculations available. (author). 23 refs, 4 figs, 2 tabs

  14. Spectroscopic data for atomic tungsten transitions of interest in fusion plasma research

    OpenAIRE

    Quinet, Pascal; Palmeri, P; Biémont, Emile

    2011-01-01

    Abstract Transition probabilities for W I lines of potential interest for fusion plasma diagnostics are reported in the present paper. They have been obtained using the relativistic Hartree-Fock approach including core-polarization effects. The accuracy of the results has been assessed through comparison between two different physical models and through detailed comparison with available experimental lifetimes and transition probabilities. These results represent the first complete set of ...

  15. Semiconductor-metal transition in thin VO2 films grown by ozone based atomic layer deposition

    OpenAIRE

    Rampelberg, Geert; Schaekers, Marc; Martens, Koen; Xie, Qi; Deduytsche, Davy; De Schutter, Bob; Blasco, Nicolas; Kittl, Jorge; Detavernier, Christophe

    2011-01-01

    Vanadium dioxide (VO2) has the interesting feature that it undergoes a reversible semiconductor-metal transition (SMT) when the temperature is varied near its transition temperature at 68°C.1 The variation in optical constants makes VO2 useful as a coating material for e.g. thermochromic windows,2 while the associated change in resistivity could be interesting for applications in microelectronics, e.g. for resistive switches and memories.3 Due to aggressive scaling and increasing integration ...

  16. NIR Laser Radiation Induced Conformational Changes and Tunneling Lifetimes of High-Energy Conformers of Amino Acids in Low-Temperature Matrices

    Science.gov (United States)

    Bazso, Gabor; Najbauer, Eszter E.; Magyarfalvi, Gabor; Tarczay, Gyorgy

    2013-06-01

    We review our recent results on combined matrix isolation FT-IR and NIR laser irradiation studies on glycine alanine, and cysteine. The OH and the NH stretching overtones of the low-energy conformers of these amino acids deposited in Ar, Kr, Xe, and N_{2} matrices were irradiated. At the expense of the irradiated conformer, other conformers were enriched and new, high-energy, formerly unobserved conformers were formed in the matrices. This enabled the separation and unambiguous assignment of the vibrational transitions of the different conformers. The main conversion paths and their efficiencies are described qualitatively showing that there are significant differences in different matrices. It was shown that the high-energy conformer decays in the matrix by H-atom tunneling. The lifetimes of the high-energy conformers in different matrices were measured. Based on our results we conclude that some theoretically predicted low-energy conformers of amino acids are likely even absent in low-energy matrices due to fast H-atom tunneling. G. Bazso, G. Magyarfalvi, G. Tarczay J. Mol. Struct. 1025 (Light-Induced Processes in Cryogenic Matrices Special Issue) 33-42 (2012). G. Bazso, G. Magyarfalvi, G. Tarczay J. Phys. Chem. A 116 (43) 10539-10547 (2012). G. Bazso, E. E. Najbauer, G. Magyarfalvi, G. Tarczay J. Phys. Chem. A in press, DOI: 10.1021/jp400196b. E. E. Najbauer, G. Bazso, G. Magyarfalvi, G. Tarczay in preparation.

  17. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    OpenAIRE

    Beterov, I. I.; Mansell, C. W.; Yakshina, E. A.; Ryabtsev, I. I.; Tretyakov, D. B.; Entin, V. M.; MacCormick, C.; Piotrowicz, M. J.; Kowalczyk, A.; S. Bergamini

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transi...

  18. Atomic-resolution STM study of a structural phase transition of steps on vicinal As/Ge(100)

    International Nuclear Information System (INIS)

    Scanning tunneling microscope images of arsenic-exposed vicinal Ge(100) surfaces show that most As/Ge steps are reconstructed and that a variety of different step structures exist. The entire family of reconstructed As/Ge steps can be divided into two types, which we have chosen to call ''single-row'' (SR) steps and ''double-row'' (DR) steps. By changing the sample preparation conditions, we are able to consistently change the ratio of SR/DR steps. In other words, we have observed a structural phase transition in the reconstruction of As/Ge steps at atomic resolution. (c) 1999 The American Physical Society

  19. Atomic Transition Frequencies, Isotope Shifts, and Sensitivity to Variation of the Fine Structure Constant for Studies of Quasar Absorption Spectra

    Science.gov (United States)

    Berengut, J. C.; Dzuba, V. A.; Flambaum, V. V.; King, J. A.; Kozlov, M. G.; Murphy, M. T.; Webb, J. K.

    Theories unifying gravity with other interactions suggest spatial and temporal variation of fundamental "constants" in the Universe. A change in the fine structure constant, α = {e}2/hslash c , could be detected via shifts in the frequencies of atomic transitions in quasar absorption systems. Recent studies using 140 absorption systems from the Keck telescope and 153 from the Very Large Telescope, suggest that α varies spatially (61). That is, in one direction on the sky α seems to have been smaller at the time of absorption, while in the opposite direction it seems to have been larger.

  20. Spectral distribution of the 2 → 1 two-photon transition in atoms and few-electron ions

    Indian Academy of Sciences (India)

    Ajay Kumar; S Trotsenko; A V Volotka; D Banaś; H F Beyer; H Bräuning; S Fritzsche; A Gumberidze; S Hagmann; S Hess; C Kozhuharov; R Reuschl; U Spillmann; M Trassinelli; G Weber; Th Stöhlker

    2011-02-01

    The two-photon decay of the 2 state to the ground state in dressed atoms and oneor two-electron ions has been studied for several decades. Relativistic calculations have shown an -dependence of the spectral shape of this two-photon transition in one- or two-electron ions. We have measured the spectral distribution of the 121 0 → 12 1 0 two-photon transition in He-like tin at the ESR storage ring using a new approach for such experiments. In this method, relativistic collisions of initially Li-like projectiles with a gaseous target were used to populate exclusively the first excited state, 12, of He-like tin, which provided a clean two-photon spectrum. The measured two-photon spectral distribution was compared with fully relativistic calculations. The obtained results show very good agreement with the calculations for He-like tin

  1. Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study

    Science.gov (United States)

    Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Zhao, Yiming; Wang, Sake; Yu, Jin; Du, Yanhui; Hao, Yitong

    2016-06-01

    The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μB, 2 μB, 1 μB and 0.99 μB magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices.

  2. Ligand field splittings in core level transitions for transition metal (TM) oxides: Tanabe-Sugano diagrams and (TM) dangling bonds in vacated O-atom defects

    International Nuclear Information System (INIS)

    Defect states in the forbidden band-gap below the conduction band edge are active as electron traps in nano-grain high-) transition metal (TM) oxides with thickness >0.3 nm, e.g., ZrO2 and HfO2. These oxides have received considerable attention as gate-dielectrics in complementary metal oxide semiconductor (CMOS) devices, and more recently are emerging as candidates for charge storage and memory devices. To provide a theoretical basis for device functionality, ab-initio many-electron theory is combined with X-ray absorption spectroscopy (XAS) to study O K edge and TM core level transitions. These studies identify ligand field splittings (ΔLF) for defect state features,. When compared with those obtained from O-atom and TM-atom core spectroscopic transitions, this provides direct information about defect state sun-nm bonding arrangements. comparisons are made for (i) elemental TiO2 and Ti2O3 with different formal ionic charges, Ti4+ and Ti3+ and for (ii) Magneli Phase alloys, TinO2n-1, n is an integer 9≥n>3, and (TiO2)x(HfO2)1−x alloys. The alloys display multi-valent behavior from (i) different ionic-charge states, (ii) local bond-strain, and (iii) metallic hopping transport. The intrinsic bonding defects in TM oxides are identified as pairs of singly occupied dangling bonds. For 6-fold coordinated Ti-oxides defect excited states in 2nd derivative O K pre-edge spectra are essentially the same as single Ti-atom d2 transitions in Tanabe-Sugano (T-S) diagrams. O-vacated site defects in 8-fold coordinated ZrO2 and HfO2 are described by d8 T-S diagrams. T-S defect state ordering and splittings are functions of the coordination and symmetry of vacated site bordering TM atoms. ΔLF values from the analysis of T-S diagrams indicate medium range order (MRO) extending to 3rd and 4th nearest-neighbor (NN) TM-atoms. Values are different for 6-fold Ti, and 8-fold ZrO2 and HfO2, and scale inversely with differences in respective formal ionic radii. O-vacated site bonding

  3. Laser stabilization to an atomic transition using an optically generated dispersive lineshape

    CERN Document Server

    Queiroga, Fabiano; Mestre, Valdeci; Vidal, Itamar; de Silans, Thierry Passerat; Oriá, Marcos; Chevrollier, Martine

    2012-01-01

    We report on a simple and robust technique to generate a dispersive signal which serves as an error signal to electronically stabilize a monomode cw laser emitting around an atomic resonance. We explore nonlinear effects in the laser beam propagation through a resonant vapor by way of spatial filtering. The performance of this technique is validated by locking semiconductor lasers to the cesium and rubidiumD2 line and observing long-term reduction of the emission frequency drifts, making the laser well adapted for many atomic physics applications.

  4. Luminescence spectroscopy of matrix-isolated atomic manganese: Excitation of the 'forbidden' a6DJ↔a6S transitions

    International Nuclear Information System (INIS)

    Laser-induced excitation spectra recorded for the electric-quadrupole 3d64s a6DJ54s2a6S5/2 transitions of atomic Mn, allow assignment of the red emission features, previously observed in Mn/RG (RG=Ar, Kr and Xe) matrices with resonance 3d54s4pz6P5/254s2 a6S5/2 excitation, to the metastable a6D9/2 state. Narrow excitation bands recorded for the red site in the Mn/Kr system allow identification of all five spin-orbit levels (J=1/2, 3/2, 5/2, 7/2 and 9/2) in the a6D state. The coincidence of the lowest energy excitation band and the observed 585.75 nm (17 072 cm-1) emission band of atomic Mn in Kr matrices, yielded a definitive assignment of this emission to a transition from the J=9/2 spin-orbit level. Temperature dependent emission scans lead to the identification of the zero phonon line for the a6D9/2→a6S5/2 transition at 585.75 nm. The identified matrix-shift of +20 cm-1 allows an assessment of the extent of the ground state stabilization in the red (2 deg.) site of atomic Mn isolation in solid Kr. Emission produced with direct a6D state excitation yielded both the 585.75 and 626 nm features. The former band arises for Mn atoms occupying the red site--the latter from blue site occupancy in solid Kr. The excitation linewidths recorded for these two sites differ greatly, with the blue site yielding a broad featureless profile, in contrast to the narrow, structured features of the red site. The corresponding red site a6DJ↔a6S5/2 transitions in Ar and Xe matrices are broader than in Kr--a difference considered to originate from the site sizes available in these hosts and the interatomic Mn·RG potentials. The millisecond decay times recorded for the red emission bands in the Mn/RG systems are all much shorter than the 3 s value predicted for the gas phase a6D9/2→a6S5/2 transition. This enhancement allows optical pumping of the forbidden a6DJ↔a6S transitions with low laser powers when atomic manganese is isolated in the solid state. However all the emission

  5. Measurement of the 6s - 7p transition probabilities in atomic cesium and a revised value for the weak charge Q_W

    OpenAIRE

    Vasilyev, A. A.; Savukov, I. M.; Safronova, M. S.; Berry, H.G.

    2001-01-01

    We have measured the 6s - 7p_{1/2,3/2} transition probabilities in atomic cesium using a direct absorption technique. We use our result plus other previously measured transition rates to derive an accurate value of the vector transition polarizability \\beta and, consequently, re-evaluate the weak charge Q_W. Our derived value Q_W=-72.65(49) agrees with the prediction of the standard model to within one standard deviation.

  6. Theoretical studies of atomic transitions. Progress report, March 15, 1986-March 14, 1987

    International Nuclear Information System (INIS)

    Summaries of work are given for each of the following areas: (1) lifetimes of the Rydberg series in Ga I; (2) metastable quartets in Na I and Mg II; (3) unidentified lines of Ca II; (4) code performance; (5) Hartree-Fock program; and (6) atomic structure database

  7. Interfacing transitions of different alkali atoms and telecom bands using one narrowband photon pair source

    DEFF Research Database (Denmark)

    Schunk, Gerhard; Vogl, Ulrich; Strekalov, Dmitry V.;

    2015-01-01

    Quantum information technology strongly relies on the coupling of optical photons with narrowband quantum systems, such as quantum dots, color centers, and atomic systems. This coupling requires matching the optical wavelength and bandwidth to the desired system, which presents a considerable pro...

  8. New Critical Compilations of Atomic Transition Probabilities for Neutral and Singly Ionized Carbon, Nitrogen, and Iron

    Science.gov (United States)

    Wiese, Wolfgang L.; Fuhr, J. R.

    2006-01-01

    We have undertaken new critical assessments and tabulations of the transition probabilities of important lines of these spectra. For Fe I and Fe II, we have carried out a complete re-assessment and update, and we have relied almost exclusively on the literature of the last 15 years. Our updates for C I, C II and N I, N II primarily address the persistent lower transitions as well as a greatly expanded number of forbidden lines (M1, M2, and E2). For these transitions, sophisticated multiconfiguration Hartree-Fock (MCHF) calculations have been recently carried out, which have yielded data considerably improved and often appreciably different from our 1996 NIST compilation.

  9. Tables of stark level transition probabilities and branching ratios in hydrogen-like atoms

    Science.gov (United States)

    Omidvar, K.

    1980-01-01

    The transition probabilities which are given in terms of n prime k prime and n k are tabulated. No additional summing or averaging is necessary. The electric quantum number k plays the role of the angular momentum quantum number l in the presence of an electric field. The branching ratios between stark levels are also tabulated. Necessary formulas for the transition probabilities and branching ratios are given. Symmetries are discussed and selection rules are given. Some disagreements for some branching ratios are found between the present calculation and the measurement of Mark and Wierl. The transition probability multiplied by the statistical weight of the initial state is called the static intensity J sub S, while the branching ratios are called the dynamic intensity J sub D.

  10. Unraveling the Solid-Liquid-Vapor Phase Transition Dynamics at the Atomic Level with Ultrafast X-Ray Absorption Near-Edge Spectroscopy

    International Nuclear Information System (INIS)

    X-ray absorption near-edge spectroscopy (XANES) is a powerful probe of electronic and atomic structures in various media, ranging from molecules to condensed matter. We show how ultrafast time resolution opens new possibilities to investigate highly nonequilibrium states of matter including phase transitions. Based on a tabletop laser-plasma ultrafast x-ray source, we have performed a time-resolved (∼3 ps) XANES experiment that reveals the evolution of an aluminum foil at the atomic level, when undergoing ultrafast laser heating and ablation. X-ray absorption spectra highlight an ultrafast transition from the crystalline solid to the disordered liquid followed by a progressive transition of the delocalized valence electronic structure (metal) down to localized atomic orbitals (nonmetal--vapor), as the average distance between atoms increases.

  11. Satellites to. delta. n = 1 transitions between high-lying levels of multiply ionized atoms

    Energy Technology Data Exchange (ETDEWEB)

    Konig, R.; Kolk, K.; Koshelev, K. N.; Kunze, H.

    1989-04-10

    In a theta pinch discharge satellites to ..delta../ital n/=1 transitionsbetween high-lying levels are observed for the ions Si ix, Six, and Si xi, but not for Si xii. They areidentified as ..delta../ital n/=1 transitions between the corresponding levels ofdoubly excited systems. At high densities, the series of Rydberg levels abovetheir respective thermal limit are collisionally coupled to their ionizationlimit: The intensity ratio of a transition to that of its satellite thus offersthe unique possibility of measuring the ratio of the population density in theground energy level of the next ionization stage to that in the lowest excitedlevels of this ion.

  12. Electronic properties of transition metal atoms on Cu2 N/Cu(100): a DFT comparative study

    Science.gov (United States)

    Ferron, Alejandro; Lado, José; Fernández-Rossier, Joaquín

    2015-03-01

    We study the electronic and magnetic properties of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu2N /Cu(100) surface by means of spin-polarized density functional theory (DFT) calculations. We focus our work on a comparative study of the various quantities, such as magnetic moment, orbital occupation, structural properties, hybridization with the substrate and spin polarization of the substrate, paying attention to the trends as the transition metal is changed. In this work we try to go beyond existing theoretical works by providing a comprehensive and comparative study of the electronic, magnetic and structural properties of these seven atoms including also Ni, for which there are no published calculations to the best of our knowledge. In the case of Mn, Fe and Co, we connect our results with the existing scanning tunneling microscope experiments. A.F. acknowledges funding from the European Union's Seventh Framework Programme for research, technological development and demonstration, under the PEOPLE programme, Marie Curie COFUND Actions, grant agreement number 600375 and CONICET.

  13. Magnetism of 3d transition metal atoms on W(001): submonolayer films

    Czech Academy of Sciences Publication Activity Database

    Ondráček, Martin; Kudrnovský, Josef; Turek, Ilja; Máca, František

    2007-01-01

    Roč. 61, - (2007), s. 894-898. ISSN 1742-6588 R&D Projects: GA MŠk OC 150; GA ČR GA202/04/0583 Institutional research plan: CEZ:AV0Z10100521; CEZ:AV0Z20410507 Keywords : magnetism * tungsten surface * 3d - transition metals Subject RIV: BM - Solid Matter Physics ; Magnetism

  14. Collective vector method for calculation of E1 moments in atomic transition arrays

    International Nuclear Information System (INIS)

    The CV (collective vector) method for calculating E1 moments for a transition array is described and applied in two cases, herein denoted Z26A and Z26B, pertaining to two different configurations of iron VI. The basic idea of the method is to create a CV from each of the parent (''initial state'') state-vectors of the transition array by application of the E1 operator. The moments of each of these CV's, referred to the parent energy, are then the rigorous moments for that parent, requiring no state decomposition of the manifold of daughter state-vectors. Since, in cases of practical interest, the daughter manifold can be orders of magnitude larger in size than the parent manifold, this makes possible the calculation of many moments higher than the second in situations hitherto unattainable via standard methods. The combination of the moments of all the parents, with proper statistical weighting, then yields the transition array moments from which the transition strength distribution can be derived by various procedures. We describe two of these procedures: (1) The well-known GC (Gram-Charlier) expansion in terms of Hermite polynomials, (2) The Lanczos algorithm or Stieltjes imaging method, also called herein the delta expansion. Application is made in the cases of Z26A (50 lines) and Z26B (5523 lines) and the relative merits and shortcomings of the two procedures are discussed. 10 refs., 15 figs., 2 tabs

  15. A Computational Model of Word Segmentation from Continuous Speech Using Transitional Probabilities of Atomic Acoustic Events

    Science.gov (United States)

    Rasanen, Okko

    2011-01-01

    Word segmentation from continuous speech is a difficult task that is faced by human infants when they start to learn their native language. Several studies indicate that infants might use several different cues to solve this problem, including intonation, linguistic stress, and transitional probabilities between subsequent speech sounds. In this…

  16. A Monte Carlo model for seeded atomic flows in the transition regime

    International Nuclear Information System (INIS)

    A simple model for the numerical determination of separation effects in seeded atomic gas flows is presented. The model is based on the known possibility to provide a statistically convergent estimate of the exact solution for a linear transport equation using the test particle Monte Carlo method. Accordingly, the flow field of the main gas is preliminary calculated and as a second step the linear transport equations obtained by fixing the target distribution in the collision term of the Boltzmann equation for both main and minority components are solved. Both solutions are based on appropriately devised test particle Monte Carlo methods. The second step, the critical one in evaluating the separation effects, is exact and thereby completely free of numerical diffusion. The model is described in details and illustrated by 2D test cases of atomic separation in shock fronts.

  17. Tuning magnetic properties of CrS{sub 2} monolayer by doping transition metal and alkaline-earth atoms

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jianmin; Zheng, Huiling; Han, Ruilin; Du, Xiaobo; Yan, Yu, E-mail: yanyu@jlu.edu.cn

    2015-10-25

    In view of important role of inducing the magnetism in semiconducting transition metal dichalcogenides monolayer, the influences of a series of transition metal and alkaline-earth dopants, including Ca, Sc, Ti, V, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd and In, on the electronic and magnetic properties of semiconducting CrS{sub 2} monolayer are systematically investigated using first-principles calculations. The calculations show that Nb, Mo, Ru and Rh dopants cannot induce the magnetism in doped CrS{sub 2} monolayer, whereas ground states of Ca, Sc, Ti, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Pd, Ag, Cd and In-doped system are magnetic and the stability of magnetic state of V doped system is small. Furthermore the value and the distribution of the magnetic moment induced by dopant not only relate to the number of valence electrons and the occupancy of the d orbitals of dopant, but also depend on the hybridization between dopant and its neighboring S and Cr atoms. Note that it is found that the substitutional doping at the Cr site of CrS{sub 2} monolayer with numerous transition metal and alkaline-earth atoms should be possible under the Cr-poor growth conditions. Overall, the calculated results show high potential for inducing the magnetism in CrS{sub 2} monolayer by doping at the Cr site. - Highlights: • The doping at the Cr site should be possible under the Cr-poor growth conditions. • Ca, Sc, Ti, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Pd, Ag, Cd and In dopants produce magnetism. • Ca, Sc, Ti, V, Zn, Ga, Sr, Y, Zr, Nb, Cd and In dopants result in p-type doping. • Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd and Ag dopants lead to n-type doping.

  18. Intense laser interacting with a two level atom: WKB expressions for dipole transitions and population inversion

    OpenAIRE

    Lejarreta, J. D.; Cervero, J. M.

    2001-01-01

    In a previous paper, we have already considered the system composed by a two level atom interacting with a coherent external electromagnetic field. No application whatsoever has been made of the rotating wave approximation. Being specially interested in the problem of higher harmonic generations for the case of very intense laser fields, we have developed in this letter a much more efficient way to obtain these solutions as well as to carry out some calculations in a range in which the parame...

  19. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy

    International Nuclear Information System (INIS)

    Absolute transition probabilities for lines of Cr II, Na II and Sb I were determined by emission spectroscopy of laser induced plasmas. The plasma was produced focusing the emission of a pulsed Nd-Yag laser on solid samples containing the atom in study. The light arising from the plasma region was collected by and spectrometer. the detector used was a time-resolved optical multichannel analyzer (OMA III EG and G). The wavelengths of the measured transitions range from 2000 to 4100 A. The spectral resolution of the system was 0.2 A. The method can be used in insulators materials as Cl Na crystals and in metallic samples as Al-Cr and Sn-Sb alloys. To avoid self-absorption effects the alloys were made with low Sb or Cr content. Relative transition probabilities have been determined from measurements of emission-line intensities and were placed on an absolute scale by using, where possible, accurate experimental lifetime values form the literature or theoretical data. From these measurements, values for plasma temperature (8000-24000K), electron densities (approx 10 ''16 cm''-3) and self-absorption coefficients have been obtained

  20. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy

    International Nuclear Information System (INIS)

    Absolute transition probabilities for lines of CR II, Na II and Sb I were determined by emission spectroscopy of laser induced plasmas. the plasma was produced focusing the emission of a pulsed Nd-Yag laser on solid samples containing the atom in study. the light arising from the plasma region was collected by and spectrometer. the detector used was a time-resolved optical multichannel analyzer (OMA III EG and G). The wavelengths of the measured transitions range from 2000 sto 4100 A. The spectral resolution of the system was 0. 2 A. The method can be used in insulators materials as Cl Na crystals and in metallic samples as Al-Cr and Sn-Sn alloys. to avoid self-absorption effects the alloys were made with low Sb or Cr content. Relative transition probabilities have been determined from measurements of emission-line intensities and were placed on an absolute scale by using, where possible, accurate experimental lifetime values form the literature or theoretical data. From these measurements, values for plasma temperature (8000-24000 K), electron densities (∼∼ 10''16 cm ''-3) and self-absorption coefficients have been obtained. (Author) 56 refs

  1. Workers’ Conformism

    Directory of Open Access Journals (Sweden)

    Nikolay Ivantchev

    2013-10-01

    Full Text Available Conformism was studied among 46 workers with different kinds of occupations by means of two modified scales measuring conformity by Santor, Messervey, and Kusumakar (2000 – scale for perceived peer pressure and scale for conformism in antisocial situations. The hypothesis of the study that workers’ conformism is expressed in a medium degree was confirmed partly. More than a half of the workers conform in a medium degree for taking risk, and for the use of alcohol and drugs, and for sexual relationships. More than a half of the respondents conform in a small degree for anti-social activities (like a theft. The workers were more inclined to conform for risk taking (10.9%, then – for the use of alcohol, drugs and for sexual relationships (8.7%, and in the lowest degree – for anti-social activities (6.5%. The workers who were inclined for the use of alcohol and drugs tended also to conform for anti-social activities.

  2. Atomic radiative transition probabilities using negative-energy orbitals in fully variational wave functions

    International Nuclear Information System (INIS)

    Transition probabilities have been computed using a variational many-electron theory [R. Jauregui, C.F. Bunge, E. Ley-Koo, Phys. Rev. A 55 (1997) 1781] incorporating positive-energy and negative-energy orbitals without ambiguities, and absolutely free from variational collapse. The results agree with experiment and with other calculations based on the no-pair Hamiltonian where ad hoc negative-energy orbitals occur in first-order corrections to the wave functions

  3. Two-level atom undergoing two photon transition in a quantized field

    International Nuclear Information System (INIS)

    In this paper, the fluorescence spectrum produced by a two-photon Jaynes-Cummings model (JCM) is analyzed using the infinity of transitions among the dressed states of its Hamiltonian. A large number of resonances in the spectra are observed which are sensitive to the mean photon numbers of the quantized coherent field. Also, the qualitative nature of these spectra are in contrast to that of the corresponding spectra of standard JCM

  4. Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

    International Nuclear Information System (INIS)

    A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with different properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time

  5. Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

    Energy Technology Data Exchange (ETDEWEB)

    Huo, Yuanping, E-mail: huoyuanping@gmail.com; Wang, Junfeng, E-mail: wangjunfeng@ujs.edu.cn; Zuo, Ziwen; Fan, Yajun [School of Energy and Power Engineering, Jiangsu University, 212013 Zhenjiang (China)

    2015-11-15

    A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with different properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time.

  6. Structure and Thermodynamic Properties of Liquid Transition Metals with Different Embedded-Atom Method Models

    Institute of Scientific and Technical Information of China (English)

    王金照; 陈民; 过增元

    2002-01-01

    Pair distribution functions and constant-volume heat capacities of liquid copper, silver and nickel have been calculated by molecular dynamics simulations with four different versions of the embedded-atom method (EAM) model, namely, the versions of Johnson, Mei, Cai and Pohlong. The simulated structural properties with the four potential models show reasonable agreement with experiments and have little difference with each other, while the calculated heat capacities with the different EAM versions show remarkable discrepancies. Detailed analyses of the energy of the liquid metallic system show that, to predict successfully the heat capacity, an EAM model should match the state equation first proposed by Rose.

  7. The Transition from Closed to Open Conformation of Treponema pallidum Outer Membrane-associated Lipoprotein TP0453 Involves Membrane Sensing and Integration by Two Amphipathic Helices*

    Science.gov (United States)

    Luthra, Amit; Zhu, Guangyu; Desrosiers, Daniel C.; Eggers, Christian H.; Mulay, Vishwaroop; Anand, Arvind; McArthur, Fiona A.; Romano, Fabian B.; Caimano, Melissa J.; Heuck, Alejandro P.; Malkowski, Michael G.; Radolf, Justin D.

    2011-01-01

    The molecular architecture and composition of the outer membrane (OM) of Treponema pallidum (Tp), the noncultivable agent of venereal syphilis, differ considerably from those of typical Gram-negative bacteria. Several years ago we described TP0453, the only lipoprotein associated with the inner leaflet of the Tp OM. Whereas polypeptides of other treponemal lipoproteins are hydrophilic, non-lipidated TP0453 can integrate into membranes, a property attributed to its multiple amphipathic helices (AHs). Furthermore, membrane integration of the TP0453 polypeptide was found to increase membrane permeability, suggesting the molecule functions in a porin-like manner. To better understand the mechanism of membrane integration of TP0453 and its physiological role in Tp OM biogenesis, we solved its crystal structure and used mutagenesis to identify membrane insertion elements. The crystal structure of TP0453 consists of an α/β/α-fold and includes five stably folded AHs. In high concentrations of detergent, TP0453 transitions from a closed to open conformation by lateral movement of two groups of AHs, exposing a large hydrophobic cavity. Triton X-114 phase partitioning, liposome floatation assay, and bis-1-anilino-8-naphthalenesulfonate binding revealed that two adjacent AHs are critical for membrane sensing/integration. Using terbium-dipicolinic acid complex-loaded large unilamellar vesicles, we found that TP0453 increased efflux of fluorophore only at acidic pH. Gel filtration and cross-linking experiments demonstrated that one AH critical for membrane sensing/insertion also forms a dimeric interface. Based on structural dynamics and comparison with Mycobacterium tuberculosis lipoproteins LprG and LppX, we propose that TP0453 functions as a carrier of lipids, glycolipids, and/or derivatives during OM biogenesis. PMID:21965687

  8. Theoretical studies of atomic transitions. Progress report, March 15, 1980-March 14, 1981

    International Nuclear Information System (INIS)

    Theoretical calculations of energy levels and studies of transition probability trends have been performed for several cases. In complex systems where plunging configurations are presented in the isoelectronic sequence, irregularities are known to occur in the region where energy levels of interacting configurations cross. In theoretical studies it is customary to draw a continuous curve for the line integral value trend. Through a study of a model problem it was shown that continuity of the trend is maintained only when plotted for a transition from the j/sup th/ to the k/sup th/ level rather than from a state with a given dominant component to one with another dominant component. In order for beam-foil experimentalists to obtain reliable line integral value data, a knowledge of important cascade corrections is needed. The simulation study performed by Younger and Wiese suggested that the yrast cascade dominated. A study of lifetime patterns in the Al I sequence where the discrepancy between theory and experiment is much smaller for the lowest 2D state (3s3p2 except for Al I) than the second lowest 2D state (3s23d except for Al I) has indicated the importance of the degeneracy set, that in this case the direct cascade from 3s3p(1P)3d2F may be more important than the yrast chain. At present at least three experimental line integral values have been reported to four significant digits with error limits of at most 0.7%. The first two are for resonance transitions of Li I and II, the third for Na I. Preliminary evaluations based on existing results and additional MCHF calculations suggested the results are not quite as accurate as predicted

  9. Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene

    Directory of Open Access Journals (Sweden)

    F. Iyikanat

    2014-09-01

    Full Text Available The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures.

  10. First observation of the strongly forbidden transition {sup 1}S{sub 0} - {sup 3}P{sub 0} in Strontium, for an atomic clock with trapped atoms; Premiere observation de la transition fortement interdite {sup 1}S{sub 0} - {sup 3}P{sub 0} du strontium, pour une horloge optique a atomes pieges

    Energy Technology Data Exchange (ETDEWEB)

    Courtillot, I

    2003-11-01

    This thesis reports the first results towards the realization of an optical clock using trapped strontium atoms. This set up would combine advantages of the different approaches commonly used to develop an atomic frequency standard. The first part describes the cold atoms source which is implemented. A magneto-optical trap operating on the {sup 1}S{sub 0}-{sup 1}P{sub 1} transition at 461 nm is loaded from an atomic beam decelerated by a Zeeman slower. The 461 nm laser is obtained by sum-frequency mixing in a potassium titanyl phosphate (KTP) crystal. The second part is devoted to the different stages developed to achieve the direct excitation of the {sup 1}S{sub 0}-{sup 3}P{sub 0} clock transition in {sup 87}Sr. This line has a theoretical natural width of 10{sup -3} Hz. Before this detection, we obtained an estimate of the resonance frequency by measuring absolute frequencies of several allowed optical transitions. (author)

  11. Electrical-field-driven metal-insulator transition tuned with self-aligned atomic defects.

    Science.gov (United States)

    Syrlybekov, Askar; Wu, Han-Chun; Mauit, Ozhet; Wu, Ye-Cun; Maguire, Pierce; Khalid, Abbas; Coileáin, Cormac Ó; Farrell, Leo; Heng, Cheng-Lin; Abid, Mohamed; Liu, Huajun; Yang, Li; Zhang, Hong-Zhou; Shvets, Igor V

    2015-09-01

    Recently, significant attention has been paid to the resistance switching (RS) behaviour in Fe3O4 and it was explained through the analogy of the electrically driven metal-insulator transition based on the quantum tunneling theory. Here, we propose a method to experimentally support this explanation and provide a way to tune the critical switching parameter by introducing self-aligned localized impurities through the growth of Fe3O4 thin films on stepped SrTiO3 substrates. Anisotropic behavior in the RS was observed, where a lower switching voltage in the range of 10(4) V cm(-1) is required to switch Fe3O4 from a high conducting state to a low conducting state when the electrical field is applied along the steps. The anisotropic RS behavior is attributed to a high density array of anti-phase boundaries (APBs) formed at the step edges and thus are aligned along the same direction in the film which act as a train of hotspot forming conduits for resonant tunneling. Our experimental studies open an interesting window to tune the electrical-field-driven metal-insulator transition in strongly correlated systems. PMID:26239065

  12. Improved adiabatic calculation of muonic-hydrogen-atom cross sections. II. Hyperfine transitions and elastic scattering in symmetric collisions

    International Nuclear Information System (INIS)

    The improved adiabatic representation is used in calculations of elastic and hyperfine-transition cross sections for symmetric collisions of pμ, dμ, and tμ with bare p, d, and t nuclei and with H, D, and T atoms, respectively. The cross sections for dμ+d and tμ+t are in excellent agreement with other recent determinations, while those for pμ+p are about 30% larger at low energies. The electronic screening is calculated nonperturbatively and found to be about 30% smaller in magnitude than the previously calculated value at large internuclear distances, and to deviate considerably from the asymptotic form in the molecular region. The resulting screened elastic cross sections are up to 60% smaller than those obtained using the old screening potential. The reactance matrices, needed for calculations of molecular-target effects, are given in tables

  13. Two-Atom Rydberg Blockade using a Single-Photon Transition

    CERN Document Server

    Hankin, A M; Parazzoli, L P; Chou, C W; Armstrong, D J; Landahl, A J; Biedermann, G W

    2014-01-01

    We explore a single-photon approach to Rydberg state excitation and Rydberg blockade. Using detailed theoretical models, we show the feasibility of direct excitation, predict the effect of background electric fields, and calculate the required interatomic distance to observe Rydberg blockade. We then measure and control the electric field environment to enable coherent control of Rydberg states. With this coherent control, we demonstrate Rydberg blockade of two atoms separated by 6.6(3) {\\mu}m. When compared with the more common two-photon excitation method, this single-photon approach is advantageous because it eliminates channels for decoherence through photon scattering and AC Stark shifts from the intermediate state while moderately increasing Doppler sensitivity.

  14. A summary of transition probabilities for atomic absorption lines formed in low-density clouds

    Science.gov (United States)

    Morton, D. C.; Smith, W. H.

    1973-01-01

    A table of wavelengths, statistical weights, and excitation energies is given for 944 atomic spectral lines in 221 multiplets whose lower energy levels lie below 0.275 eV. Oscillator strengths were adopted for 635 lines in 155 multiplets from the available experimental and theoretical determinations. Radiation damping constants also were derived for most of these lines. This table contains the lines most likely to be observed in absorption in interstellar clouds, circumstellar shells, and the clouds in the direction of quasars where neither the particle density nor the radiation density is high enough to populate the higher levels. All ions of all elements from hydrogen to zinc are included which have resonance lines longward of 912 A, although a number of weaker lines of neutrals and first ions have been omitted.

  15. Electromagnetic transition matrix elements in the continuous spectrum of atoms: theory and computation

    CERN Document Server

    Komninos, Yannis; Nicolaides, Cleanthes A

    2014-01-01

    In a variety of problems concerning the coupling of atomic and molecular states to strong and or short electromagnetic pulses, it is necessary to solve the time-dependent Schroedinger equation nonperturbatively. To this purpose, we have proposed and applied to various problems the state-specific expansion approach. Its implementation requires the computation of bound-bound, bound-free and free-free N-electron matrix elements of the operator that describes the coupling of the electrons to the external electromagnetic field. The present study penetrates into the mathematical properties of the free-free matrix elements of the full electric field operator of the multipolar Hamiltonian. kk is the photon wavenumber, and the field is assumed linearly polarized, propagating along the z axis. Special methods are developed and applied for the computation of such matrix elements using energy-normalized, numerical scattering wavefunctions. It is found that, on the momentum (energy) axis, the free-free matrix elements hav...

  16. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    International Nuclear Information System (INIS)

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered

  17. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Science.gov (United States)

    López-Moreno, S.; Romero, A. H.

    2015-04-01

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  18. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Energy Technology Data Exchange (ETDEWEB)

    López-Moreno, S., E-mail: sinlopez@uacam.mx [Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Héroe de Nacozari 480, Campeche, Campeche 24029 (Mexico); Romero, A. H. [Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)

    2015-04-21

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O{sub 2} molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  19. Direct observation of phase transition of GeSbTe thin films by Atomic Force Microscope

    Energy Technology Data Exchange (ETDEWEB)

    Yang Fei [National Laboratory of Solid State Microstructures and Jiangsu Provincial Key Laboratory of Photonic and Electronic Materials Sciences and Technology, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093 (China); Xu Ling, E-mail: xuling@nju.edu.cn [National Laboratory of Solid State Microstructures and Jiangsu Provincial Key Laboratory of Photonic and Electronic Materials Sciences and Technology, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093 (China); Zhang Rui; Geng Lei; Tong Liang; Xu Jun [National Laboratory of Solid State Microstructures and Jiangsu Provincial Key Laboratory of Photonic and Electronic Materials Sciences and Technology, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093 (China); Su Weining; Yu Yao [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Ma Zhongyuan; Chen Kunji [National Laboratory of Solid State Microstructures and Jiangsu Provincial Key Laboratory of Photonic and Electronic Materials Sciences and Technology, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093 (China)

    2012-10-01

    Graphical abstract: Nano-sized marks on GST thin film were fabricated using Conductive-AFM (Atomic Force Microscope). The AFM morphology images show that the marks are ablated at the center and a raised ring surrounding it. Highlights: Black-Right-Pointing-Pointer Microstructure of GeSbTe thin films was characterized by XRD and AFM. Black-Right-Pointing-Pointer Annealing and applying electrical field can induce crystallization on thin film. Black-Right-Pointing-Pointer Conductive-AFM was used to modify the surface of GeSbTe thin film. - Abstract: GeSbTe (GST) thin films were deposited on quartz substrates using electron beam evaporation system and then annealed in nitrogen atmosphere at different temperatures, ranging from 20 Degree-Sign C to 300 Degree-Sign C. X-ray diffraction (XRD) and Atomic Force microscope (AFM) measurements were used to characterize the as-deposited and post-annealed thin films. Annealing treatment was found to induce changes on microstructure, surface roughness and grain size, indicating that with the increase of annealing temperature, the amorphous GST films first changed to face-centered-cubic (fcc) phase and then the stable hexagonal (hex) phase. Meanwhile, conductive-AFM (C-AFM) was used to produce crystallized GST dots on thin films. I-V spectroscopy results show that GST films can switch from amorphous state to crystalline state at threshold voltage. After switching, I-V curve exhibits ohmic characteristic, which is usually observed in crystallized GST films. By applying repeated I-V spectroscopies on the thin films, crystallized nuclei were observed. As the times of I-V spectroscopies increases, the area of written dots increases, and the center of the mark begin to ablate. The AFM images show that the shape of marks is an ablated center with a raised ring surrounding it.

  20. Conformal Infinity

    Directory of Open Access Journals (Sweden)

    Frauendiener Jörg

    2004-01-01

    Full Text Available The notion of conformal infinity has a long history within the research in Einstein's theory of gravity. Today, 'conformal infinity' is related to almost all other branches of research in general relativity, from quantisation procedures to abstract mathematical issues to numerical applications. This review article attempts to show how this concept gradually and inevitably evolved from physical issues, namely the need to understand gravitational radiation and isolated systems within the theory of gravitation, and how it lends itself very naturally to the solution of radiation problems in numerical relativity. The fundamental concept of null-infinity is introduced. Friedrich's regular conformal field equations are presented and various initial value problems for them are discussed. Finally, it is shown that the conformal field equations provide a very powerful method within numerical relativity to study global problems such as gravitational wave propagation and detection.

  1. Conformal Infinity

    Directory of Open Access Journals (Sweden)

    Frauendiener Jörg

    2000-08-01

    Full Text Available The notion of conformal infinity has a long history within the research in Einstein's theory of gravity. Today, ``conformal infinity'' is related with almost all other branches of research in general relativity, from quantisation procedures to abstract mathematical issues to numerical applications. This review article attempts to show how this concept gradually and inevitably evolved out of physical issues, namely the need to understand gravitational radiation and isolated systems within the theory of gravitation and how it lends itself very naturally to solve radiation problems in numerical relativity. The fundamental concept of null-infinity is introduced. Friedrich's regular conformal field equations are presented and various initial value problems for them are discussed. Finally, it is shown that the conformal field equations provide a very powerful method within numerical relativity to study global problems such as gravitational wave propagation and detection.

  2. Endothermal fine-structure transition of metastable argon atoms passing through a micro-slit copper grating

    Science.gov (United States)

    Karam, J. C.; Boustimi, M.; Baudon, J.; Ducloy, M.; Perales, F.; Reinhardt, J.; Bocvarski, V.; Mainos, C.; Levron, F.; Robert, J.

    2002-10-01

    The endothermal fine-structure transition (3P2 → 3P0—175 meV) of metastable argon atoms traversing at a velocity of 1030 m/s a micro-slit copper grating the normal axis of which is set, in a first configuration, at 60° with respect to the incident beam axis, is observed. The related differential cross-section (DCS) is sharply peaked at 60° and its velocity dependence reveals the expected threshold at 900 m/s. In a second configuration, the grating is set at an angle of 43°, allowing for a 7% transmission of the incident beam. Atoms elastically scattered by the corner edges of the grating slits are observed in the angular range 1° 4° and the elastic DCS is measured in relative values. In spite of such a widely unsuited geometry, the endothermal process still appears (with a magnitude 10 times smaller than before), because of the surface corrugation. The inelastic DCS is now peaked at 57.5° with a width of about 6°, as predicted from the corrugation angle distribution deduced from the inelastic DCS of metastable N2* molecules traversing the same grating.

  3. Co atoms on Bi2Se3 revealing a coverage dependent spin reorientation transition

    International Nuclear Information System (INIS)

    We investigate Co nanostructures on Bi2Se3 by means of scanning tunneling microscopy and spectroscopy (STM/STS), x-ray absorption spectroscopy, x-ray magnetic dichroism (XMCD) and calculations using the density functional theory (DFT). In the single adatom regime we find two different adsorption sites by STM. Our calculations reveal these to be the fcc and hcp hollow sites of the substrate. STS shows a pronounced peak for only one species of the Co adatoms indicating different electronic properties of both types. These are explained on the basis of our DFT calculations by different hybridizations with the substrate. Using XMCD we find a coverage dependent spin reorientation transition from easy-plane toward out-of-plane. We suggest clustering to be the predominant cause for this observation. (paper)

  4. Relativistic energy levels and oscillator strengths for the ns(n-1)d 1D-ns21S transitions of the alkaline earth atoms

    International Nuclear Information System (INIS)

    A fully relativistic Dirac-Fock method with Breit and QED corrections has been employed to study energy levels and oscillator strengths for the ns(n-1)d 1D-ns21S transitions of the alkaline earth atoms. In calculation, the authors consider significant Breit and QED corrections, the results are in good agreements with recent experimental data and other theoretical values. The results show that it is feasible to obtain the highly Rybderg states of the alkaline earth atoms, especially the autoionization states, by use of quadrupole transitions as an intermediate resonance

  5. Measurements of transition probabilities for spin-changing lines of atomic ions used in diagnostics of astrophysical plasmas

    Science.gov (United States)

    Smith, P. L.; Johnson, B. C.; Kwong, H. S.; Parkinson, W. H.; Knight, R. D.

    1984-01-01

    The intensities of ultraviolet, spin-changing, 'intersystem' lines of low-Z atomic ions are frequently used in determinations of electron densities and temperatures in astrophysical plasmas as well as in measurements of element abundances in the interstellar gas. The transition probabilities (A-values) of these lines, which are about five orders of magnitude weaker than allowed lines, have not been measured heretofore and various calculations produce A-values for these lines that differ by as much as 50 percent A radio-frequency ion trap has been used for the first measurements of transition probabilities for intersystem lines seen in astronomical spectra. The measurement procedure is discussed and results for Si III, O III, N II, and C III are reviewed and compared to calculated values. Discrepancies exist; these indicate that some of the calculated A-values may be less reliable than has been beleived and that revisions to the electron densities determined for some astrophysical plasmas may be required.

  6. Phase Transitions and Atomic-Scale Migration During the Preoxidation of a Titania/Ferrous Oxide Solution

    Science.gov (United States)

    Wang, Zhen-Yang; Zhang, Jian-Liang; Xing, Xiang-Dong; Liu, Zheng-Jian; Zhang, Ya-Peng; Liu, Xing-Le; Liu, Yi-Ran

    2016-02-01

    The non-isothermal preoxidation of the titania/ferrous oxide solution (TFOS) was investigated between 300°C and 1200°C. To explore the TFOS preoxidation mechanism, the phase transitions, crystal structure behavior, subreactions, and atomic-scale migration and enrichment of the TFOS during preoxidation were studied. Two different titanium and iron solutions were distinguished by scanning electron microscopy analysis. The phase transitions from titanomagnetite (TTM) to titanohematite to pseudobrookite (PSB) were indicated by the separation and enrichment of Ti and Fe, which migrated into PSB and hematite, respectively. This occurred alongside the generation and destruction of FeTiO3. Multiple local maxima and shoulders were observed in the double-derivative thermogravimetric curves during the preoxidation process, indicating the existence and initial reaction temperatures of five stages of subreactions. Compared with the theoretical mass gain (3.28 wt.%), only 80.8 at.% of the Fe2+ was oxidized to Fe3+, leaving unoxidized TTM in the solid solution during non-isothermal oxidation at 1200°C. The concentration of Ti gradually increased in the lamellar structures. However, Fe, Al, and O were mostly restricted to the homogeneous regions. The segregation of Mg only became obvious when TFOS was oxidized at high temperatures. The enrichment reduced the impact of Ti when O migrated during the reduction process, thus, enhancing the reducibility of the TFOS after preoxidation.

  7. Shock-Compressed Diamond: Melt, Insulator-Conductor and Polymeric-Atomic Transitions

    Energy Technology Data Exchange (ETDEWEB)

    Eggert, J; Hicks, D G; Celliers, P M; Bradley, D K; McWilliams, R S; Jeanloz, R; Miller, J E; Boehly, T R

    2007-08-16

    Temperatures measured on the shock-Hugoniot of diamond reveal melting between 650 ({+-} 60) GPa and 9000 ({+-} 800) K and 1090 ({+-} 50) GPa and 8400 ({+-} 800) K, with a heat of fusion of {approx} 25 {+-} 10 kJ/mole and a negative Clapeyron slope {partial_derivative}T/{partial_derivative}P|{sub melt} = -5 {+-} 3 K/GPa. Thus, the fluid is denser than the compressed solid, and optical reflectivity measurements show it to be metallic. Hugoniot-temperature measurements extending to over 4000 GPa (40 Mbar) and 115,000 K suggest de-polymerization of a dense covalently-bonded fluid to an atomic state between 10,000 and 30,000 K. These experimental results indicate that carbon present deep inside planets such as Uranus and Neptune could be solid for through-going convection, whereas stable stratification would allow for the presence of fluid metallic carbon at depth; in either case, the presence of carbon could potentially affect planetary seismic normal modes.

  8. Shock-Compressed Diamond: Melt, Insulator-Conductor and Polymeric-Atomic Transitions

    International Nuclear Information System (INIS)

    Temperatures measured on the shock-Hugoniot of diamond reveal melting between 650 (± 60) GPa and 9000 (± 800) K and 1090 (± 50) GPa and 8400 (± 800) K, with a heat of fusion of ∼ 25 ± 10 kJ/mole and a negative Clapeyron slope ∂T/∂P|melt = -5 ± 3 K/GPa. Thus, the fluid is denser than the compressed solid, and optical reflectivity measurements show it to be metallic. Hugoniot-temperature measurements extending to over 4000 GPa (40 Mbar) and 115,000 K suggest de-polymerization of a dense covalently-bonded fluid to an atomic state between 10,000 and 30,000 K. These experimental results indicate that carbon present deep inside planets such as Uranus and Neptune could be solid for through-going convection, whereas stable stratification would allow for the presence of fluid metallic carbon at depth; in either case, the presence of carbon could potentially affect planetary seismic normal modes.

  9. Atomic-to-molecular gas phase transition triggered by the radio jet in Centaurus A

    CERN Document Server

    Salomé, Quentin; Combes, Françoise; Hamer, Stephen

    2016-01-01

    NGC 5128 (Centaurus A) is one of the best example to study AGN-feedback in the local Universe. At 13.5 kpc from the galaxy, optical filaments with recent star formation are lying along the radio-jet direction. We used the Atacama Pathfinder EXperiment (APEX) to map the CO(2-1) emission all along the filament structure. Molecular gas mass of 8.2x10^7 Msun was found over the 4.2 kpc-structure which represents about 3% of the total gas mass of the NGC 5128 cold gas content. Two dusty mostly molecular structure are identified, following the optical filaments. The region corresponds to the crossing of the radio jet with the Northern HI shell, coming from a past galaxy merger. One filament is located at the border of the HI shell, while the other is entirely molecular, and devoid of HI gas. The molecular mass is comparable to the HI mass in the shell, suggesting a scenario where the atomic gas was shocked and transformed in molecular clouds by the radio jet. Comparison with combined FIR Herschel and UV GALEX estima...

  10. The conformal bootstrap

    Science.gov (United States)

    Poland, David; Simmons-Duffin, David

    2016-06-01

    The conformal bootstrap was proposed in the 1970s as a strategy for calculating the properties of second-order phase transitions. After spectacular success elucidating two-dimensional systems, little progress was made on systems in higher dimensions until a recent renaissance beginning in 2008. We report on some of the main results and ideas from this renaissance, focusing on new determinations of critical exponents and correlation functions in the three-dimensional Ising and O(N) models.

  11. Coarse-grained simulations of proton-dependent conformational changes in lactose permease.

    Science.gov (United States)

    Jewel, Yead; Dutta, Prashanta; Liu, Jin

    2016-08-01

    During lactose/H(+) symport, the Escherichia coli lactose permease (LacY) undergoes a series of global conformational transitions between inward-facing (open to cytoplasmic side) and outward-facing (open to periplasmic side) states. However, the exact local interactions and molecular mechanisms dictating those large-scale structural changes are not well understood. All-atom molecular dynamics simulations have been performed to investigate the molecular interactions involved in conformational transitions of LacY, but the simulations can only explore early or partial global structural changes because of the computational limits (bridge dynamics agreed with all-atom simulations at early short time period, validating our simulations. From our microsecond simulations, we were able to observe the complete transition from inward-facing to outward-facing conformations of LacY. Our results showed that all helices have participated during the global conformational transitions and helical movements of LacY. The inter-helical distances measured in our simulations were consistent with the double electron-electron resonance experiments at both cytoplasmic and periplasmic sides. Our simulations indicated that the deprotonation of Glu325 induced the opening of the periplasmics side and partial closure of the cytoplasmic side of LacY, while protonation of the Glu269 caused a stable cross-domain salt-bridge (Glu130-Arg344) and completely closed the cytoplasmic side. Proteins 2016; 84:1067-1074. © 2016 Wiley Periodicals, Inc. PMID:27090495

  12. Molecular insight into conformational transmission of human P-glycoprotein

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Shan-Yan [Department of Biochemical Engineering and Key Laboratory of Systems Bioengineering of the Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Liu, Fu-Feng, E-mail: fufengliu@tju.edu.cn, E-mail: ysun@tju.edu.cn; Dong, Xiao-Yan; Sun, Yan, E-mail: fufengliu@tju.edu.cn, E-mail: ysun@tju.edu.cn [Department of Biochemical Engineering and Key Laboratory of Systems Bioengineering of the Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072 (China)

    2013-12-14

    P-glycoprotein (P-gp), a kind of ATP-binding cassette transporter, can export candidates through a channel at the two transmembrane domains (TMDs) across the cell membranes using the energy released from ATP hydrolysis at the two nucleotide-binding domains (NBDs). Considerable evidence has indicated that human P-gp undergoes large-scale conformational changes to export a wide variety of anti-cancer drugs out of the cancer cells. However, molecular mechanism of the conformational transmission of human P-gp from the NBDs to the TMDs is still unclear. Herein, targeted molecular dynamics simulations were performed to explore the atomic detail of the conformational transmission of human P-gp. It is confirmed that the conformational transition from the inward- to outward-facing is initiated by the movement of the NBDs. It is found that the two NBDs move both on the two directions (x and y). The movement on the x direction leads to the closure of the NBDs, while the movement on the y direction adjusts the conformations of the NBDs to form the correct ATP binding pockets. Six key segments (KSs) protruding from the TMDs to interact with the NBDs are identified. The relative movement of the KSs along the y axis driven by the NBDs can be transmitted through α-helices to the rest of the TMDs, rendering the TMDs to open towards periplasm in the outward-facing conformation. Twenty eight key residue pairs are identified to participate in the interaction network that contributes to the conformational transmission from the NBDs to the TMDs of human P-gp. In addition, 9 key residues in each NBD are also identified. The studies have thus provided clear insight into the conformational transmission from the NBDs to the TMDs in human P-gp.

  13. Molecular insight into conformational transmission of human P-glycoprotein

    Science.gov (United States)

    Chang, Shan-Yan; Liu, Fu-Feng; Dong, Xiao-Yan; Sun, Yan

    2013-12-01

    P-glycoprotein (P-gp), a kind of ATP-binding cassette transporter, can export candidates through a channel at the two transmembrane domains (TMDs) across the cell membranes using the energy released from ATP hydrolysis at the two nucleotide-binding domains (NBDs). Considerable evidence has indicated that human P-gp undergoes large-scale conformational changes to export a wide variety of anti-cancer drugs out of the cancer cells. However, molecular mechanism of the conformational transmission of human P-gp from the NBDs to the TMDs is still unclear. Herein, targeted molecular dynamics simulations were performed to explore the atomic detail of the conformational transmission of human P-gp. It is confirmed that the conformational transition from the inward- to outward-facing is initiated by the movement of the NBDs. It is found that the two NBDs move both on the two directions (x and y). The movement on the x direction leads to the closure of the NBDs, while the movement on the y direction adjusts the conformations of the NBDs to form the correct ATP binding pockets. Six key segments (KSs) protruding from the TMDs to interact with the NBDs are identified. The relative movement of the KSs along the y axis driven by the NBDs can be transmitted through α-helices to the rest of the TMDs, rendering the TMDs to open towards periplasm in the outward-facing conformation. Twenty eight key residue pairs are identified to participate in the interaction network that contributes to the conformational transmission from the NBDs to the TMDs of human P-gp. In addition, 9 key residues in each NBD are also identified. The studies have thus provided clear insight into the conformational transmission from the NBDs to the TMDs in human P-gp.

  14. Transition probabilities of an yttrium atom and its first ion in plasmas of a jet of a high-current discharge

    International Nuclear Information System (INIS)

    Transition probabilities of 76 lines of an yttrium atom and eight lines of its first ion in the spectra of plasmas of an erosion jet, flowing out of a channel in a dielectric, are determined by the method of brightness ratio in the wavelength region 4000<λ<6000 Aa

  15. Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal–semiconductor junction

    Energy Technology Data Exchange (ETDEWEB)

    Witczak, Przemysław; Kempisty, Pawel; Strak, Pawel [Institute of High Pressure Physics, Polish Academy of Sciences, Sokołowska 29/37, 01-142 Warsaw (Poland); Krukowski, Stanisław, E-mail: stach@unipress.waw.pl [Institute of High Pressure Physics, Polish Academy of Sciences, Sokołowska 29/37, 01-142 Warsaw, Poland and Interdisciplinary Centre for Modelling, University of Warsaw, Pawińskiego 5a, 02-106 Warsaw (Poland)

    2015-11-15

    Ab initio studies of a GaN(0001)-Ga system with various thicknesses of a metallic Ga layer were undertaken. The studied systems extend from a GaN(0001) surface with a fractional coverage of gallium atoms to a Ga-GaN metal–semiconductor (m–s) contact. Electronic properties of the system are simulated using density functional theory calculations for different doping of the bulk semiconductor. It is shown that during transition from a bare GaN(0001) surface to a m–s heterostructure, the Fermi level stays pinned at a Ga-broken bond highly dispersive surface state to Ga–Ga states at the m–s interface. Adsorption of gallium leads to an energy gain of about 4 eV for a clean GaN(0001) surface and the energy decreases to 3.2 eV for a thickly Ga-covered surface. The transition to the m–s interface is observed. For a thick Ga overlayer such interface corresponds to a Schottky contact with a barrier equal to 0.9 and 0.6 eV for n- and p-type, respectively. Bond polarization-related dipole layer occurring due to an electron transfer to the metal leads to a potential energy jump of 1.5 eV, independent on the semiconductor doping. Additionally high electron density in the Ga–Ga bond region leads to an energy barrier about 1.2 eV high and 4 Å wide. This feature may adversely affect the conductivity of the n-type m–s system.

  16. Calculations of the rates of spontaneous xenon atom transitions over the surface of nickel and onto a tungsten point of a scanning tunnel microscope

    International Nuclear Information System (INIS)

    Frequencies of spontaneous xenon atom transitions from the surface of Ni onto a tungsten point of a scanning tunneling microscope, as well as over the surface of nickel are estimated using initial expressions of the theory of transient state and calculated surface of potential energy. Depths of potential holes, heights of barriers between neighboring holes and characteristic frequencies of normal oscillations in a hole and activated complex are calculated for Xe atom. Found values of frequencies of transitions was shown to be in line with classical limit at high temperatures calculated by Langevin dynamics method. The effect of anharmonism at high temperatures and the role of quantum effect at low temperatures were revealed. Dependence between frequencies of transitions and support-point distance is calculated

  17. Antibody sensed protein surface conformation

    Directory of Open Access Journals (Sweden)

    Scott R. Schricker

    2011-12-01

    Full Text Available An antibody-modified atomic force microscope (AFM tip was used to detect conformational changes of fibronectin deposited on a poly(methyl methacrylate/poly(acrylic acid block copolymer compared to PMMA and a random poly(methyl methacrylate/poly(acrylic acid copolymer with an identical chemical composition. Based on the antibody-protein adhesive force maps and phase imaging, it was found that the nanomorphology of the triblock copolymer induces the desired conformation of fibronectin. This finding demonstrates that block copolymer nanomorphology can be used to regulate protein conformation and potentially cellular response.

  18. Conformations and Conformational Processes of Hexahydrobenzazocines by NMR and DFT Studies.

    Science.gov (United States)

    Musielak, Bogdan; Holak, Tad A; Rys, Barbara

    2015-09-18

    Conformational processes that occur in hexahydrobenzazocines have been studied with the (1)H and (13)C dynamic nuclear magnetic resonance (DNMR) spectroscopy. The coalescence effects are assigned to two different conformational processes: the ring-inversion of the ground-state conformations and the interconversion between two different conformers. The barriers for these processes are in the range of 42-52 and 42-43 kJ mol(-1), respectively. Molecular modeling on the density functional theory (DFT) level and the gauge invariant atomic orbitals (GIAO)-DFT calculations of isotropic shieldings and coupling constants for the set of low-energy conformations were compared with the experimental NMR data. The ground-state of all compounds in solution is the boat-chair (BC) conformation. The BC form adopts two different conformations because the nitrogen atom can be in the boat or chair parts of the BC structure. These two conformers are engaged in the interconversion process. PMID:26317238

  19. Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.; Alonso, J. A.

    2010-01-01

    The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number of...... layers, including infinite chains, are considered. The lowest excitation energy peaks in the spectra are characteristic of the robust bonding in these complexes. The excitation energies vary in a systematic way with the metal atoms and with the cluster size, and so these materials could be used to tune...

  20. Atomic data from the Iron Project.XLIV. Transition probabilities and line ratios for Fe VI with fluorescent excitation in planetary nebulae

    OpenAIRE

    Chen, Guo Xin; Pradhan, Anil K.

    2000-01-01

    Relativistic atomic structure calculations for electric dipole E1, electric quadrupole E2 and magnetic dipole M1 transition probabilities among the first 80 fine-structure levels of Fe VI, dominated by configurations 3d^3, 3d^24s, and 3d^24p, are carried out using the Breit-Pauli version of the code Superstructure. Experimental energies are used to improve the accuracy of these transition probabilities. Employing the 80-level collision-radiative (CR) model with these dipole and forbidden tran...

  1. Two-Photon Atomic Coherence Effect of Transition 5S1/2-5P3/2-4D5/2(4D3/2) of 85Rb atoms

    Institute of Scientific and Technical Information of China (English)

    DING Dong-Sheng; ZHOU Zhi-Yuan; SHI Bao-Sen; ZOU Xu-Bo; GUO Guang-Can

    2012-01-01

    We experimentally observe the counterintuitive absorption peaks in the transition spectra of 5S1/2-5P3/2-4D5/2 and 5S1/2-5.P3/2-4.D3/2 in a hot 85Rb vapor. These spectra are very different from the spectra observed via double resonance optical pumping or electromagnetically induced transparency in the same transitions. These absorption peaks are from electromagnetically induced absorption due to the two-photon atomic coherence effect. We also investigate the relations between these peaks and the powers of the coupling laser and the probe laser experimen tally.%We experimentally observe the counterintuitive absorption peaks in the transition spectra of 5S1/2-5P3/2-4D5/2 and 5S1/2-5P3/2-4D3/2 in a hot 85Rb vapor.These spectra are very different from the spectra observed via double resonance optical pumping or electromagnetically induced transparency in the same transitions.These absorption peaks are from electromagnetically induced absorption due to the two-photon atomic coherence effect.We also investigate the relations between these peaks and the powers of the coupling laser and the probe laser experimentally.

  2. Electron-impact studies of atomic oxygen: II. Emission cross section measurements of the O I 3So→3P transition (130.4 nm)

    International Nuclear Information System (INIS)

    The optical excitation function of the O I 3So→3P transition (130.4 nm), produced by electron-impact excitation of atomic oxygen, has been measured over an extended energy range from threshold to 1.0 keV. Measurements were obtained in a crossed-beam experiment using both magnetically confined and electrostatically focused electrons in collision with atomic oxygen produced by a microwave discharge source. A 0.2 m vacuum ultraviolet monochromator system was used to measure the emitted O I radiation at 130.4 nm. The relative O I (130.4 nm) emission intensity corresponding to the 3So→3P transition was then put on the absolute scale by normalization to the O I (130.4 nm) cross section produced by dissociative excitation of O2 at 30 eV (Kanik et al 2000). (author)

  3. Atomic sulfur: Frequency measurement of the J = 0 left arrow 1 fine-structure transition at 56.3 microns by laser magnetic resonance

    Science.gov (United States)

    Brown, John M.; Evenson, Kenneth M.; Zink, Lyndon R.

    1994-01-01

    The J = 0 left arrow 1 fine-structure transition in atomic sulfur (S I) in its ground (3)P state has been detected in the laboratory by far-infrared laser magnetic resonance. The fine-structure interval has been measured accurately as 5,322,492.9 +/- 2.8 MHz which corresponds to a wavelength of 56.325572 +/- 0.000030 micrometers.

  4. Precision spectroscopy of 2S-nP transitions in atomic hydrogen for a new determination of the Rydberg constant and the proton charge radius

    Science.gov (United States)

    Beyer, Axel; Maisenbacher, Lothar; Khabarova, Ksenia; Matveev, Arthur; Pohl, Randolf; Udem, Thomas; Hänsch, Theodor W.; Kolachevsky, Nikolai

    2015-10-01

    Precision measurements of transition frequencies in atomic hydrogen provide important input for a number of fundamental applications, such as stringent tests of QED and the extraction of fundamental constants. Here we report on precision spectroscopy of the 2S-4P transition in atomic hydrogen with a reproducibility of a few parts in 1012. Utilizing a cryogenic beam of hydrogen atoms in the metastable 2S state reduces leading order systematic effects of previous experiments of this kind. A number of different systematic effects, especially line shape modifications due to quantum interference in spontaneous emission, are currently under investigation. Once fully characterized, our measurement procedure can be applied to higher lying 2S-nP transitions (n=6,8,9,10) and we hope to contribute to an improved determination of the Rydberg constant and the proton root mean square charge radius by this series of experiments. Ultimately, this improved determination will give deeper insight into ‘the proton size puzzle’ from the electronic hydrogen side.

  5. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    International Nuclear Information System (INIS)

    Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application

  6. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    Directory of Open Access Journals (Sweden)

    X. D. Li

    2015-05-01

    Full Text Available Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  7. Photodissociation laser at the 2P1/2-2P3/2 fine-structure transition of the chlorine atom

    Energy Technology Data Exchange (ETDEWEB)

    Bokun, V.CH.; Gordon, E.B.; Krasnoperov, L.N.; Sotnichenko, S.A.; Chichinin, A.I.

    1986-07-01

    Stimulated emission at the 2P1/2-2P3/2 transition of the chlorine atom (during the dissociation of ICl molecules) is reported. The lasing energy (at 11.35 microns) is investigated as a function of the pumping energy and ICl pressure; the gain coefficient is determined to be (2.5 + or - 0.5) x 10 to the -3rd per cm, the lasing energy is approximately equal to 1 mJ. It is noted that the chemical depopulation of the lower laser level and atomic recombination play an important role in population inversion and medium recovery. The rate constants of the spin-orbital relaxation of excited chlorine atoms upon collision with CF2Cl2, H2, D2, Cl2, O2, and inert gases are estimated. 7 references.

  8. Structural, electronic and magnetic properties of 3d transition metal atom adsorbed germanene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Pang, Qing, E-mail: pangqingjkd@163.com [College of Science, Xi' an University of Architecture and Technology, Xi' an 710055, Shaanxi (China); Li, Long; Zhang, Chun-Ling [College of Science, Xi' an University of Architecture and Technology, Xi' an 710055, Shaanxi (China); Wei, Xiu-Mei [College of Physics and Information Technology, Shaanxi Normal University, Xi' an 710062, Shaanxi (China); Song, Yu-Ling [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, Henan (China)

    2015-06-15

    The structural, electronic and magnetic properties of germanene adsorbed with 10 different 3d transition metal (TM) atoms have been investigated by using the spin-polarized DFT calculations. The 3d TM adatoms we considered prefer to bind to the hexagon hollow site of germanene, except Zn which favors to bind to the valley site. A strong covalent bonding character between TM adatom and germanene layer is found in most of TM/germanene adsorption systems. By means of adsorption, the germanene can exhibit various electronic and magnetic properties depending on the adatom species, such as nonmagnetic metal (Cu adsorption), nonmagnetic semiconductor (Ni or Zn adsorption), ferromagnetic metal (Cr or Mn adsorption), ferromagnetic semiconductor (V adsorption), and more particular, ferromagnetic half-metal (Sc, Ti, Fe or Co adsorption) with 100% spin-polarization at the Fermi level. In addition, Cr adatom introduces the largest magnetic moment in germanene, while Sc, Ti, V, Mn, Fe and Co adatoms all generate nearly integer magnetic moments. The effects of the on-site Coulomb interaction as well as the magnetic interaction between TM adatoms on the stability of the half-metallic TM/germanene systems are also considered, and the results show that the half-metallic states for the Sc/germanene and Ti/germanene are all robust. These ferromagnetic TM/germanene systems should have potential applications in the fields of two-dimensional spintronics devices. The analysis of the PDOS indicates the ferromagnetic property of the obtained TM/germanene systems mainly resulted from the spin-split of the TM 3d states. - Highlights: • Most of the 3d TM adatoms considered prefer to bind to the hexagon hollow site of germanene. • Strong covalent bonding between adatom and germanene is found in most of TM/germanene systems. • Germanene exhibits various electronic and magnetic properties depending on the adatom species. • The ferromagnetic property of TM/germanene systems mainly

  9. Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

    International Nuclear Information System (INIS)

    By using first-principles calculations, we investigate the structural stability of nitrogen-doped (N-doped) graphene with graphitic-N, pyridinic-N and pyrrolic-N, and the transition metal (TM) atoms embedded into N-doped graphene. The structures and energetics of TM atoms from Sc to Ni embedded into N-doped graphene are studied. The TM atoms at N4V 2 forming a 4N-centered structure shows the strongest binding and the binding energies are more than 7 eV. Finally, we investigate the catalytic performance of N-doped graphene with and without TM embedding for O2 dissociation, which is a fundamental reaction in fuel cells. Compared to the pyridinic-N, the graphitic-N is more favorable to dissociate O2 molecules with a relatively low reaction barrier of 1.15 eV. However, the catalytic performance on pyridinic-N doped structure can be greatly improved by embedding TM atoms, and the energy barrier can be reduced to 0.61 eV with V atom embedded. Our results provide the stable structure of N-doped graphene and its potential applications in the oxygen reduction reactions

  10. Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

    Directory of Open Access Journals (Sweden)

    Mingye Yang

    2015-06-01

    Full Text Available By using first-principles calculations, we investigate the structural stability of nitrogen-doped (N-doped graphene with graphitic-N, pyridinic-N and pyrrolic-N, and the transition metal (TM atoms embedded into N-doped graphene. The structures and energetics of TM atoms from Sc to Ni embedded into N-doped graphene are studied. The TM atoms at N4V 2 forming a 4N-centered structure shows the strongest binding and the binding energies are more than 7 eV. Finally, we investigate the catalytic performance of N-doped graphene with and without TM embedding for O2 dissociation, which is a fundamental reaction in fuel cells. Compared to the pyridinic-N, the graphitic-N is more favorable to dissociate O2 molecules with a relatively low reaction barrier of 1.15 eV. However, the catalytic performance on pyridinic-N doped structure can be greatly improved by embedding TM atoms, and the energy barrier can be reduced to 0.61 eV with V atom embedded. Our results provide the stable structure of N-doped graphene and its potential applications in the oxygen reduction reactions.

  11. Random loops and conformal field theory

    CERN Document Server

    Doyon, Benjamin

    2014-01-01

    This is a review of results obtained by the author concerning the relation between conformally invariant random loops and conformal field theory. This review also attempts to provide a physical context in which to interpret these results by making connections with aspects of the nucleation theory of phase transitions and with general properties of criticality.

  12. Magnetic properties of Mg{sub 12}O{sub 12} nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Javan, Masoud Bezi, E-mail: javan.masood@gmail.com

    2015-07-01

    Binding energy of the Mg{sub 12}O{sub 12} nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg{sub 12}O{sub 12} nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg{sub 12}O{sub 12} nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg{sub 12}O{sub 12} are preserved to some extent due to the interaction between the TM and Mg{sub 12}O{sub 12} nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg{sub 11}(TM)O{sub 12} complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping. - Highlights: • Binding energy of the Mg{sub 12}O{sub 12} nanocage doped with transition metals was studied. • The most stable structures were determined near the minimum of the binding energy. • The encapsulated Ni atom has a larger binding energy than the other TM atoms. • Magnetic moment of the endohedrally doped TM atoms in the Mg{sub 12}O{sub 12} are preserved.

  13. On the stochastic dynamics of molecular conformation

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    An important functioning mechanism of biological macromolecules is the transition between different conformed states due to thermal fluctuation. In the present paper, a biological macromolecule is modeled as two strands with side chains facing each other, and its stochastic dynamics including the statistics of stationary motion and the statistics of conformational transition is studied by using the stochastic averaging method for quasi Hamiltonian systems. The theoretical results are confirmed with the results from Monte Carlo simulation.

  14. Study of the 5p3/2 -> 6p3/2 electric dipole forbidden transition in atomic rubidium using optical-optical double resonance spectroscopy

    CERN Document Server

    Ponciano-Ojeda, Francisco; López-Hernández, Oscar; Mojica-Casique, Cristian; Colín-Rodríguez, Ricardo; Ramírez-Martínez, Fernando; Flores-Mijangos, Jesús; Sahagún, Daniel; Jáuregui, Rocío; Jiménez-Mier, José

    2015-01-01

    Direct evidence of excitation of the 5p3/2 -> 6p3/2 electric dipole forbidden transition in atomic rubidium is presented. The experiments were performed in a room temperature rubidium cell with continuous wave extended cavity diode lasers. Optical-optical double resonance spectroscopy with counterpropagating beams allows the detection of the non-dipole transition free of Doppler broadening. The 5p3/2 state is prepared by excitation with a laser locked to the maximum F cyclic transition of the D2 line, and the forbidden transition is produced by excitation with a 911 nm laser. Production of the forbidden transition is monitored by detection of the 420 nm fluorescence that results from decay of the 6p3/2 state. Spectra with three narrow lines (~ 13 MHz FWHM) with the characteristic F - 1, F and F + 1 splitting of the 6p3/2 hyperfine structure in both rubidium isotopes were obtained. The results are in very good agreement with a direct calculation that takes into account the 5s -> 5p3/2 preparation dynamics, the...

  15. Autler-Townes doublet in the absorption spectra for the transition between excited states of cold cesium atoms

    Institute of Scientific and Technical Information of China (English)

    Liang Qiang-Bing; Yang Bao-Dong; Yang Jian-Feng; Zhang Tian-Cai; Wang Jun-Min

    2010-01-01

    Autler-Townes splitting in absorption spectra of the excited states 6 2P3/2 - 82S1/2 of cold cesium atoms confined in a magneto-optical trap has been observed.Experimental data of the Autler-Townes splitting fit well to the dressedatom theory,by which the fact of the cold atoms dressed by cooling/trapping laser beams is revealed.The results of the theoretical fitting with experiment not only told us the effective Rabi frequency cold atoms experienced,but also could be used for measuring the probability amplitudes of the dressed states.

  16. Transition of radiative recombination channels from delocalized states to localized states in a GaInP alloy with partial atomic ordering: a direct optical signature of Mott transition?

    Science.gov (United States)

    Su, Z. C.; Ning, J. Q.; Deng, Z.; Wang, X. H.; Xu, S. J.; Wang, R. X.; Lu, S. L.; Dong, J. R.; Yang, H.

    2016-03-01

    Anderson localization is a predominant phenomenon in condensed matter and materials physics. In fact, localized and delocalized states often co-exist in one material. They are separated by a boundary called the mobility edge. Mott transition may take place between these two regimes. However, it is widely recognized that an apparent demonstration of Anderson localization or Mott transition is a challenging task. In this article, we present a direct optical observation of a transition of radiative recombination dominant channels from delocalized (i.e., local extended) states to Anderson localized states in the GaInP base layer of a GaInP/GaAs single junction solar cell by the means of the variable-temperature electroluminescence (EL) technique. It is found that by increasing temperature, we can boost a remarkable transition of radiative recombination dominant channels from the delocalized states to the localized states. The delocalized states are induced by the local atomic ordering domains (InP/GaP monolayer superlattices) while the localized states are caused by random distribution of indium (gallium) content. The efficient transfer and thermal redistribution of carriers between the two kinds of electronic states was revealed to result in both a distinct EL mechanism transition and an electrical resistance evolution with temperature. Our study gives rise to a self-consistent precise picture for carrier localization and transfer in a GaInP alloy, which is an extremely technologically important energy material for fabricating high-efficiency photovoltaic devices.

  17. Transition of radiative recombination channels from delocalized states to localized states in a GaInP alloy with partial atomic ordering: a direct optical signature of Mott transition?

    Science.gov (United States)

    Su, Z C; Ning, J Q; Deng, Z; Wang, X H; Xu, S J; Wang, R X; Lu, S L; Dong, J R; Yang, H

    2016-03-24

    Anderson localization is a predominant phenomenon in condensed matter and materials physics. In fact, localized and delocalized states often co-exist in one material. They are separated by a boundary called the mobility edge. Mott transition may take place between these two regimes. However, it is widely recognized that an apparent demonstration of Anderson localization or Mott transition is a challenging task. In this article, we present a direct optical observation of a transition of radiative recombination dominant channels from delocalized (i.e., local extended) states to Anderson localized states in the GaInP base layer of a GaInP/GaAs single junction solar cell by the means of the variable-temperature electroluminescence (EL) technique. It is found that by increasing temperature, we can boost a remarkable transition of radiative recombination dominant channels from the delocalized states to the localized states. The delocalized states are induced by the local atomic ordering domains (InP/GaP monolayer superlattices) while the localized states are caused by random distribution of indium (gallium) content. The efficient transfer and thermal redistribution of carriers between the two kinds of electronic states was revealed to result in both a distinct EL mechanism transition and an electrical resistance evolution with temperature. Our study gives rise to a self-consistent precise picture for carrier localization and transfer in a GaInP alloy, which is an extremely technologically important energy material for fabricating high-efficiency photovoltaic devices. PMID:26960547

  18. Combined Use of Residual Dipolar Couplings and Solution X-ray Scattering To Rapidly Probe Rigid-Body Conformational Transitions in a Non-phosphorylatable Active-Site Mutant of the 128 kDa Enzyme I Dimer

    Energy Technology Data Exchange (ETDEWEB)

    Takayama, Yuki; Schwieters, Charles D.; Grishaev, Alexander; Ghirlando, Rodolfo; Clore, G. Marius (NIH)

    2012-10-23

    The first component of the bacterial phosphotransferase system, enzyme I (EI), is a multidomain 128 kDa dimer that undergoes large rigid-body conformational transitions during the course of its catalytic cycle. Here we investigate the solution structure of a non-phosphorylatable active-site mutant in which the active-site histidine is substituted by glutamine. We show that perturbations in the relative orientations and positions of the domains and subdomains can be rapidly and reliably determined by conjoined rigid-body/torsion angle/Cartesian simulated annealing calculations driven by orientational restraints from residual dipolar couplings and shape and translation information afforded by small- and wide-angle X-ray scattering. Although histidine and glutamine are isosteric, the conformational space available to a Gln side chain is larger than that for the imidazole ring of His. An additional hydrogen bond between the side chain of Gln189 located on the EIN{sup {alpha}/{beta}} subdomain and an aspartate (Asp129) on the EIN{sup {alpha}} subdomain results in a small ({approx}9{sup o}) reorientation of the EIN{sup {alpha}} and EIN{sup {alpha}/{beta}} subdomains that is in turn propagated to a larger reorientation ({approx}26{sup o}) of the EIN domain relative to the EIC dimerization domain, illustrating the positional sensitivity of the EIN domain and its constituent subdomains to small structural perturbations.

  19. Atomic-level Pseudo-degeneracy of Atomic Levels Giving Transitions Induced by Magnetic Fields, of Importance for Determining the Field Strengths in the Solar Corona

    Science.gov (United States)

    Li, Wenxian; Yang, Yang; Tu, Bingsheng; Xiao, Jun; Grumer, Jon; Brage, Tomas; Watanabe, Tetsuya; Hutton, Roger; Zou, Yaming

    2016-08-01

    We present a measured value for the degree of pseudo-degeneracy between two fine-structure levels in Fe9+ from line intensity ratios involving a transition induced by an external magnetic field. The extracted fine-structure energy difference between the 3{p}43d{}4{D}5/2 and {}4{D}7/2 levels, where the latter is the upper state for the magnetic-field induced line, is needed in our recently proposed method to measure magnetic-field strengths in the solar corona. The intensity of the 3{p}43d{}4{D}7/2\\to 3{p}5{}2{P}3/2 line at 257.262 Å is sensitive to the magnetic field external to the ion. This sensitivity is in turn strongly dependent on the energy separation in the pseudo-degeneracy through the mixing induced by the external magnetic field. Our measurement, which uses an Electron Beam Ion Trap with a known magnetic-field strength, indicates that this energy difference is 3.5 cm‑1. The high abundance of Fe9+ and the sensitivity of the line’s transition probability to field strengths below 0.1 T opens up the possibility of diagnosing coronal magnetic fields. We propose a new method to measure the magnetic field in the solar corona, from similar intensity ratios in Fe9+. In addition, the proposed method to use the line ratio of the blended line 3{p}43d{}4{D}7/{2,5/2}\\to 3{p}5{}2{P}3/2 with another line from Fe x as the density diagnostic should evaluate the effect of the magnetic-field-induced transition line.

  20. Theoretical investigation on the geometries of DOTA and DOTA-like complexes and on the transition states of their conformational equilibria

    International Nuclear Information System (INIS)

    Computations, mostly at the RHF level, have been performed on La3+ and Y3+ model complexes of the widely used DOTA ligand [DOTA 1,4,7,10-tetra-aza-1,4,7,10-tetrakis(carboxy-methyl)cyclo-dodecane] for the purpose of identifying properties of the transition states of geometrical isomer inter-conversions, which have been the object of numerous NMR studies. An analogous study has been carried out on model complexes of the same tri-cations formed by the DOTA-like ligand 1,7-bis(1-methyl-imidazole-2-ylmethyl)-4,10-bis(carboxy-methyl)-1 4,7,10-tetra-aza-cyclo-dodecane, LH2. Features of the transition states for the two types of systems are compared. (authors)

  1. High-resolution resonance Bragg-scattering spectroscopy of an atomic transition from a population difference grating in a vapour cell

    International Nuclear Information System (INIS)

    We present a novel high-resolution backward resonance Bragg-scattering (RBS) spectroscopy from a population difference grating (PDG). The PDG in thermal 87Rb vapour is formed by a standing-wave (SW) pump field, which periodically modulates the space population distributions of two levels in the 87Rb D1 line. A probe beam, having identical frequency and orthogonal polarization with the SW pump field, is Bragg-scattered by the PDG. The Bragg-scattered light is strongest at an atomic transition, and forms an RBS spectrum with a high signal-to-noise and sub-natural linewidth (60% of the natural linewidth). The observed RBS is a type of degenerate four-wave-mixing signal and can also be explained with the coherent superposition of the optical fields Rayleigh-scattered from the oscillating dipole moments of individual atoms on the PDG.

  2. High-resolution Resonance Bragg-scattering spectroscopy of an atomic transition from a population difference grating in a vapor cell

    CERN Document Server

    Wang*, Hai; Li, Shujing; Zhang, Chunhong; Xie, Changde; Peng, Kunchi

    2009-01-01

    The laser spectroscopy with a narrow linewidth and high signal to noise ratio (S/N) is very important in the precise measurement of optical frequencies. Here, we present a novel high-resolution backward resonance Bragg-scattering (RBS) spectroscopy from a population difference grating (PDG). The PDG is formed by a standing-wave (SW) pump field in thermal 87Rb vapor, which periodically modulates the space population distribution of two levels in the 87Rb D1 line. A probe beam, having the identical frequency and the orthogonal polarization with the SW pump field, is Bragg-scattered by the PDG. Such Bragg-scattered light becomes stronger at an atomic resonance transition, which forms the RBS spectrum with a high S/N and sub-natural linewidth. Using the scheme of the coherent superposition of the individual Rayleigh-scattered light emitted from the atomic dipole oscillators on the PDG, the experimentally observed RBS spectroscopy is theoretically explained.

  3. High-resolution resonance Bragg-scattering spectroscopy of an atomic transition from a population difference grating in a vapour cell

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hai; Yang, Xudong; Zhang, Ling; Li, Shujing; Zhang, Chunhong; Xie, Changde; Peng, Kunchi, E-mail: wanghai@sxu.edu.c [The State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Opto-Electronics, Shanxi University, Taiyuan 030006 (China)

    2010-07-14

    We present a novel high-resolution backward resonance Bragg-scattering (RBS) spectroscopy from a population difference grating (PDG). The PDG in thermal {sup 87}Rb vapour is formed by a standing-wave (SW) pump field, which periodically modulates the space population distributions of two levels in the {sup 87}Rb D1 line. A probe beam, having identical frequency and orthogonal polarization with the SW pump field, is Bragg-scattered by the PDG. The Bragg-scattered light is strongest at an atomic transition, and forms an RBS spectrum with a high signal-to-noise and sub-natural linewidth (60% of the natural linewidth). The observed RBS is a type of degenerate four-wave-mixing signal and can also be explained with the coherent superposition of the optical fields Rayleigh-scattered from the oscillating dipole moments of individual atoms on the PDG.

  4. An analysis of the shape of a luminescence band induced by free electron-to-carbon atom transitions in semi-insulating undoped GaAs crystals

    CERN Document Server

    Glinchuk, K D; Prokhorovich, A V; Strilchuk, O N

    2001-01-01

    The shape of a photoluminescence (band observed due to recombination of free electrons on carbon atoms) in semi-insulating undoped GaAs crystals is analyzed at different temperatures (T=4.8 to 77 K). It is shown that at low temperatures the shape essentially differs from the theoretical one while at high temperatures is very close to it for radiative transitions of free electrons to isolated shallow acceptors. The observed difference of the experimental and theoretical shapes of the photoluminescence band is connected with the broadening of carbon-induced acceptor levels, resulting from the influence of electric fields of randomly distributed ionized acceptors and donors on isolated carbon atoms. Coincidence of the shapes is connected with a considerable in the energy of free carriers

  5. Attitudinal Conformity and Anonymity

    Science.gov (United States)

    Tyson, Herbert; Kaplowitz, Stan

    1977-01-01

    Tested college students for conformity when conditions contributing to conformity were absent. Found that social pressures (responding in public, being surveyed by fellow group members) are necessary to produce conformity. (RL)

  6. Multireference relativistic configuration-interaction calculations for (d+s)n transition-metal atomic states: Application to Zr II hyperfine structure

    International Nuclear Information System (INIS)

    Our relativistic configuration-interaction (RCI) methodology has been extended to multireference cases, and improved to permit the construction of angular-momentum functions of arbitrary size, and to minimize the number of vectors needed with each configuration. We report RCI calculations on the fine (fs) and hyperfine (hfs) structure for the (d+s)3 J=0.5 and 1.5 levels of Zr II. The average fs error is 0.075 eV, and 17% for hfs, when compared to available experiment. These results indicate that it is possible to correctly position all levels of (d+s)n configurations in the transition-metal atoms

  7. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

    DEFF Research Database (Denmark)

    Vojvodic, Aleksandra; Ruberto, C.; Lundqvist, Bengt

    2010-01-01

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types......C, NbC, delta-MoC, TaC, and WC (in NaCl structure) and the adsorbates H, B, C, N, O, F, NH, NH2, and NH3. Trends in adsorption strength are explained in terms of surface electronic factors, by correlating the calculated adsorption-energy values with the calculated surface electronic structures. The...... surface energies, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all...

  8. Equilibrium conformational dynamics in an RNA tetraloop from massively parallel molecular dynamics.

    Science.gov (United States)

    DePaul, Allison J; Thompson, Erik J; Patel, Sarav S; Haldeman, Kristin; Sorin, Eric J

    2010-08-01

    Conformational equilibrium within the ubiquitous GNRA tetraloop motif was simulated at the ensemble level, including 10 000 independent all-atom molecular dynamics trajectories totaling over 110 micros of simulation time. This robust sampling reveals a highly dynamic structure comprised of 15 conformational microstates. We assemble a Markov model that includes transitions ranging from the nanosecond to microsecond timescales and is dominated by six key loop conformations that contribute to fluctuations around the native state. Mining of the Protein Data Bank provides an abundance of structures in which GNRA tetraloops participate in tertiary contact formation. Most predominantly observed in the experimental data are interactions of the native loop structure within the minor groove of adjacent helical regions. Additionally, a second trend is observed in which the tetraloop assumes non-native conformations while participating in multiple tertiary contacts, in some cases involving multiple possible loop conformations. This tetraloop flexibility can act to counterbalance the energetic penalty associated with assuming non-native loop structures in forming tertiary contacts. The GNRA motif has thus evolved not only to readily participate in simple tertiary interactions involving native loop structure, but also to easily adapt tetraloop secondary conformation in order to participate in larger, more complex tertiary interactions. PMID:20223768

  9. Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets

    International Nuclear Information System (INIS)

    A recently proposed transition-state wave packet method [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. It propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding Jacobi coordinates. The entire S-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. Since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product Jacobi coordinates is accurate and efficient. Furthermore, the grid/basis for the propagation, including the maximum helicity quantum number K, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. This approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the H + D2 reaction with all partial waves. Excellent agreement with benchmark integral and differential cross sections is achieved

  10. Relativistic Configuration Interaction calculations of the atomic properties of selected transition metal positive ions; Ni II, V II and W II

    Science.gov (United States)

    Abdalmoneam, Marwa Hefny

    Relativistic Configuration Interaction (RCI) method has been used to investigate atomic properties of the singly ionized transition metals including Nickel (Ni II), Vanadium (V II), and Tungsten (W II). The methodology of RCI computations was also improved. Specifically, the method to shift the energy diagonal matrix of the reference configurations was modified which facilitated including the effects of many electronic configurations that used to be difficult to be included in the energy matrix and speeded-up the final calculations of the bound and continuum energy spectrum. RCI results were obtained for three different cases: i. Atomic moments and polarizabilities of Ni II; ii. Hyperfine structure constants of V II; iii. Lifetime, Lande g-values, and Oscillator strength of W II. Four atomic quantities of Ni II were calculated; scalar dipole polarizability, off-diagonal electric dipole polarizability, non-adiabatic scalar dipole polarizability, and quadrupole polarizability of Ni II. These quantities appear as effective parameters in an effective potential model. These quantities are computed for the first time. The two hyperfine structure (HFS) constants ; magnetic dipole interaction constant, A, and the electric quadrupole interaction constant, B, have been calculated for the V II 3d4, 3d3 4s, and 3d 2 4s2 J=1 to 5 even parity states . Analysis of the results shows the sum of HFS A of nearby energy levels to be conserved. The Lande g-value and the vector composition percentages for all the wavefunctions of those configurations have also been calculated. RCI results are in good agreement with most of the available experimental data. Lifetimes of 175 decay branches in W II have been calculated. Also, Lande g-values have been calculated for all measured W II odd parity levels J=1/2-11/2. The RCI oscillator strengths and branching fraction values of the lowest 10 energy levels for each odd parity J are presented. The calculated results are only in semi

  11. Implementation of a k/k0 method to identify long-range structure in transition states during conformational folding/unfolding of proteins

    Science.gov (United States)

    Pradeep, Lovy; Kurinov, Igor; Ealick, Steven E.; Scheraga, Harold A.

    2007-01-01

    Summary A previously-introduced kinetic-rate constant (k/k0) method, where k and k0 are the folding (unfolding) rate constants in the mutant and the wild-type forms, respectively, of a protein, has been applied to obtain qualitative information about structure in the transition state (TS) ensemble of bovine pancreatic ribonuclease A (RNase A) which contains four native disulfide bonds. The method compares the folding (unfolding) kinetics of two versions of RNase A, with and without a covalent crosslink (in the form of a fifth disulfide bond); the method tests whether the crosslinked residues are associated in the folding (unfolding) transition state of the non-crosslinked version. To confirm that the fifth disulfide bond has not introduced a significant structural perturbation, we solved the crystal structure of the V43C-R85C mutant to 1.6 Å resolution. Our findings suggest that residues Val 43 and Arg 85 are not associated in the folding (unfolding) TS ensemble of RNase A, and also that Ala 4 and Val 118 may form non-native contacts in the folding (unfolding) TS ensemble. PMID:17937908

  12. Implementation of a k/k(0) method to identify long-range structure in transition states during conformational folding/unfolding of proteins.

    Science.gov (United States)

    Pradeep, Lovy; Kurinov, Igor; Ealick, Steven E; Scheraga, Harold A

    2007-10-01

    A previously introduced kinetic-rate constant (k/k(0)) method, where k and k(0) are the folding (unfolding) rate constants in the mutant and the wild-type forms, respectively, of a protein, has been applied to obtain qualitative information about structure in the transition state ensemble (TSE) of bovine pancreatic ribonuclease A (RNase A), which contains four native disulfide bonds. The method compares the folding (unfolding) kinetics of RNase A, with and without a covalent crosslink and tests whether the crosslinked residues are associated in the folding (unfolding) transition state (TS) of the noncrosslinked version. To confirm that the fifth disulfide bond has not introduced a significant structural perturbation, we solved the crystal structure of the V43C-R85C mutant to 1.6 A resolution. Our findings suggest that residues Val43 and Arg85 are not associated, and that residues Ala4 and Val118 may form nonnative contacts, in the folding (unfolding) TSE of RNase A. PMID:17937908

  13. Binding, conformational transition and dimerization of amyloid-β peptide on GM1-containing ternary membrane: insights from molecular dynamics simulation.

    Directory of Open Access Journals (Sweden)

    Moutusi Manna

    Full Text Available Interactions of amyloid-β (Aβ with neuronal membrane are associated with the progression of Alzheimer's disease (AD. Ganglioside GM1 has been shown to promote the structural conversion of Aβ and increase the rate of peptide aggregation; but the exact nature of interaction driving theses processes remains to be explored. In this work, we have carried out atomistic-scale computer simulations (totaling 2.65 µs to investigate the behavior of Aβ monomer and dimers in GM1-containing raft-like membrane. The oligosaccharide head-group of GM1 was observed to act as scaffold for Aβ-binding through sugar-specific interactions. Starting from the initial helical peptide conformation, a β-hairpin motif was formed at the C-terminus of the GM1-bound Aβ-monomer; that didn't appear in absence of GM1 (both in fluid POPC and liquid-ordered cholesterol/POPC bilayers and also in aqueous medium within the simulation time span. For Aβ-dimers, the β-structure was further enhanced by peptide-peptide interactions, which might influence the propensity of Aβ to aggregate into higher-ordered structures. The salt-bridges and inter-peptide hydrogen bonds were found to account for dimer stability. We observed spontaneous formation of intra-peptide D(23-K(28 salt-bridge and a turn at V(24GSN(27 region - long been accepted as characteristic structural-motifs for amyloid self-assembly. Altogether, our results provide atomistic details of Aβ-GM1 and Aβ-Aβ interactions and demonstrate their importance in the early-stages of GM1-mediated Aβ-oligomerisation on membrane surface.

  14. Plastic-to-Elastic Transition in Aggregated Emulsion Networks, Studied with Atomic Force Microscopy-Confocal Scanning Laser Microscopy Microrheology

    NARCIS (Netherlands)

    Filip, D.; Duits, M.H.G.; Uricanu, V.I.; Mellema, J.

    2006-01-01

    In this paper, we demonstrate how the simultaneous application of atomic force microscopy (AFM) and confocal scanning laser microscopy (CSLM) can be used to characterize the (local) rheological properties of soft condensed matter at micrometer length scales. Measurement of AFM force curves as a func

  15. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.

    Science.gov (United States)

    Mills, Jeffrey D; Ben-Nun, Michal; Rollin, Kyle; Bromley, Michael W J; Li, Jiabo; Hinde, Robert J; Winstead, Carl L; Sheehy, Jeffrey A; Boatz, Jerry A; Langhoff, Peter W

    2016-08-25

    Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe here a universal quantum-mechanical approach to calculations of the electronic energy surfaces of both small molecules and large aggregates on a common basis which can include such electronic attributes, and which also seems well-suited to adaptation in ab initio molecular-dynamics applications. In contrast to the more familiar orbital-product-based methodologies employed in traditional small-molecule computational quantum chemistry, the present approach is based on an "ex-post-facto" method in which Hamiltonian matrices are evaluated prior to wave function antisymmetrization, implemented here in the support of a Hilbert space of orthonormal products of many-electron atomic spectral eigenstates familiar from the van der Waals theory of long-range interactions. The general theory in its various forms incorporates the early semiempirical atoms- and diatomics-in-molecules approaches of Moffitt, Ellison, Tully, Kuntz, and others in a comprehensive mathematical setting, and generalizes the developments of Eisenschitz, London, Claverie, and others addressing electron permutation symmetry adaptation issues, completing these early attempts to treat van der Waals and chemical forces on a common basis. Exact expressions are obtained for molecular Hamiltonian matrices and for associated energy eigenvalues as sums of separate atomic and interaction-energy terms, similar in this respect to the forms of classical force fields. The latter representation is seen to also provide a long-missing general definition of the energies of individual atoms and of their interactions within molecules and matter free from subjective additional constraints. A computer code suite is described for calculations of the many-electron atomic eigenspectra and

  16. Observation of the Forbidden Magnetic Dipole Transition 6{sup 2}P{sub ½} --> 7{sup 2}P{sub ½} in Atomic Thallium

    Science.gov (United States)

    Chu, S.

    1976-10-01

    A measurement of the 6{sup 2}P{sub ½} --> 7{sup 2}P{sub ½} forbidden magnetic dipole matrix element in atomic thallium is described. A pulsed, linearly polarized dye laser tuned to the transition frequency is used to excite the thallium vapor from the 6{sup 2}P{sub ½} ground state to the 7{sup 2}P{sub ½} excited state. Interference between the magnetic dipole M1 amplitude and a static electric field induced E1 amplitude results in an atomic polarization of the 7{sup 2}P{sub ½} state, and the subsequent circular polarization of 535 nm fluorescence. The circular polarization is seen to be proportional to / as expected, and measured for several transitions between hyperfine levels of the 6{sup 2}P{sub ½} and 7{sup 2}P{sub ½} states. The result is = -(2.11 +- 0.30) x 10{sup -5} parallel bar e parallel bar dirac constant/2mc, in agreement with theory.

  17. First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT  +  U approach

    International Nuclear Information System (INIS)

    By employing DFT  +  U calculations with the linear response method, we investigate the interactions between various 3d transition-metal atoms (Cr, Mn, Fe, Co) and silicene. In the cases of two-dimensional (2D) FeSi2 and CoSi2, the metal atoms tend to penetrate into the silicene layer. While CoSi2 is non-magnetic, FeSi2 exhibits a total magnetic moment of 2.21 μ B/cell. Upon the examination of 2D MSi6, a trend in anti-ferromagnetic (AFM) favorability in the z-direction is observed according to our DFT  +  U calculations. In the ferromagnetic (FM) states (less stable), each primary unit cell of CrSi6, MnSi6, and FeSi6 possesses different levels of total magnetization (4.01, 5.18, and 2.00 μ B/cell, respectively). The absolute magnetization given by AFM MSi6 structures varies in the range of 5.33–5.84 μ B/cell. A direct band gap in AFM MnSi6 (0.2 eV) is predicted, while the metastable FM FeSi6 structure has a wider band gap (0.85 eV). Interestingly, there are superexchange interactions between metal atoms in the MSi6 systems, which result in the AFM alignments. (paper)

  18. Discovering Conformational Sub-States Relevant to Protein Function

    OpenAIRE

    Ramanathan, Arvind; Savol, Andrej J.; Langmead, Christopher J.; Agarwal, Pratul K.; Chennubhotla, Chakra S.

    2011-01-01

    Background Internal motions enable proteins to explore a range of conformations, even in the vicinity of native state. The role of conformational fluctuations in the designated function of a protein is widely debated. Emerging evidence suggests that sub-groups within the range of conformations (or sub-states) contain properties that may be functionally relevant. However, low populations in these sub-states and the transient nature of conformational transitions between these sub-states present...

  19. EFFECTS OF METAL IONS ON THE CONFORMATIONAL CHANGES OF DNA

    Institute of Scientific and Technical Information of China (English)

    G. Q. Liu; Y.Y. Meng; S.H. Liu; Y.H. Hu

    2005-01-01

    DNA takes on multi-different conformations such as A-, B-, C-, D- and Z-form. These conformations can transit to one another when DNA deposited in some metal ions solutions or when changing the concentrations of the same metal ions. Here, several major conformational transitions of DNA induced by metal ions under different environment were introduced and the mechanism of the interaction of metal ions with DNA was discuss in detail.

  20. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    Science.gov (United States)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  1. Conformational Dependence of a Protein Kinase Phosphate Transfer Reaction

    CERN Document Server

    Henkelman, Graeme; Tung, Chang-Shung; Fenimore,, P W; McMahon, Benjamin H

    2004-01-01

    Atomic motions and energetics for a phosphate transfer reaction catalyzed by the cAMP-dependent protein kinase (PKA) are calculated by plane-wave density functional theory, starting from structures of proteins crystallized in both the reactant conformation (RC) and the transition-state conformation (TC). In the TC, we calculate that the reactants and products are nearly isoenergetic with a 0.2 eV barrier; while phosphate transfer is unfavorable by over 1.2 eV in the RC, with an even higher barrier. With the protein in the TC, the motions involved in reaction are small, with only P$_\\gamma$ and the catalytic proton moving more than 0.5 \\AA. Examination of the structures reveals that in the RC the active site cleft is not completely closed and there is insufficient space for the phosphorylated serine residue in the product state. Together, these observations imply that the phosphate transfer reaction occurs rapidly and reversibly in a particular conformation of the protein, and that the reaction can be gated by...

  2. Half-cycle pulse acting on a one-dimensional Rydberg atom: Semiclassical transition amplitudes in action and angle variables

    International Nuclear Information System (INIS)

    In this paper we derive the expression for the transition coefficient used in the preceding paper [C. D. Schwieters and J. B. Delos, Phys. Rev. A 51, 1023 (1995)] for principal-quantum-number transitions in one-dimensional hydrogen caused by half-cycle pulses. We briefly review the methods of Miller [Adv. Chem. Phys. 25, 69 (1974)] and Marcus [Chem. Phys. Lett. 7, 525 (1970); J. Chem. Phys. 54, 3965 (1971)], and then derive the result using the methods of Maslov and Fedoriuk [Semi-Classical Approximation in Quantum Mechanics, (Reidel, Dordrecht, 1981)]. Also, we examine the approximate reduction of hydrogen from three to one dimension and we find a hitherto unknown correction due to the residual motion of one of the ignored degrees of freedom. We discuss the regime of validity of this one-dimensional approximation

  3. Transition probabilities and lifetimes for atoms and ions from the sixth row of the periodic table and the database DESIRE

    International Nuclear Information System (INIS)

    We have started a systematic investigation of the radiative properties of the elements of the sixth row of the periodic table. Using a combination of experimental radiative lifetimes obtained with the time-resolved laser-induced fluorescence (LIF) technique and of theoretical branching fractions (BF) calculated with a HFR approach taking configuration interaction and core-polarization effects into account, transition probabilities have been deduced for a number of transitions of astrophysical interest. So far results have been obtained for the elements Ta, Re, Os, Ir, Tl or Au or their ions. The results obtained are stored in the database DatabasE for the SIxth Row Elements (DESIRE), an extension of the database DREAM, which will be progressively created on a web site of the University of Mons-Hainaut in Belgium. In the present paper, some emphasis is put on the procedures followed to obtain the new results but also on the difficulties associated with their determination

  4. Two Keggin-type heteropolytungstates with transition metal as a central atom: Crystal structure and magnetic study with 2D-IR correlation spectroscopy

    International Nuclear Information System (INIS)

    Two Keggin-type heteropolytungstates, [Co(phen)3]3[CoW12O40]·9H2O 1 (phen=1,10-phenanthroline) and [Fe(phen)3]2[FeW12O40]·H3O·H2O 2, have been synthesized via the hydrothermal technique and characterized by single crystal X-ray diffraction analyses, IR, XPS, TG analysis, UV–DRS, XRD, thermal-dependent and magnetic-dependent 2D-COS IR (two-dimensional infrared correlation spectroscopy). Crystal structure analysis reveals that the polyanions in compound 1 are linked into 3D supramolecule through hydrogen bonding interactions between lattice water molecules and terminal oxygen atoms of polyanion units, and [Co(phen)3]2+ cations distributed in the polyanion framework with many hydrogen bonding interactions. The XPS spectra indicate that all the Co atoms in 1 are +2 oxidation state, the Fe atoms in 2 existing with +2 and +3 mixed oxidation states. - Graphical abstract: The magnetic-dependent synchronous 2D correlation IR spectra of 1 (a), 2 (b) over 0–50 mT in the range of 600–1000 cm−1, the obvious response indicate two Keggin polyanions skeleton susceptible to applied magnetic field. - Highlights: • Two Keggin-type heteropolytungstates with transition metal as a central atom has been obtained. • Compound 1 forms into 3D supramolecular architecture through hydrogen bonding between water molecules and polyanions. • Magnetic-dependent 2D-IR correlation spectroscopy was introduced to discuss the magnetism of polyoxometalate

  5. Conformal transformations and conformal invariance in gravitation

    OpenAIRE

    Dabrowski, Mariusz P.; Garecki, Janusz; Blaschke, David B.

    2008-01-01

    Conformal transformations are frequently used tools in order to study relations between various theories of gravity and the Einstein relativity. In this paper we discuss the rules of these transformations for geometric quantities as well as for the matter energy-momentum tensor. We show the subtlety of the matter energy-momentum conservation law which refers to the fact that the conformal transformation "creates" an extra matter term composed of the conformal factor which enters the conservat...

  6. Suppression of angular momentum transfer in cold collisions of transition metal atoms in ground States with nonzero orbital angular momentum.

    Science.gov (United States)

    Hancox, Cindy I; Doret, S Charles; Hummon, Matthew T; Krems, Roman V; Doyle, John M

    2005-01-14

    The Zeeman relaxation rate in cold collisions of Ti(3d(2)4s(2) 3F2) with He is measured. We find that collisional transfer of angular momentum is dramatically suppressed due to the presence of the filled 4s(2) shell. The degree of electronic interaction anisotropy, which is responsible for Zeeman relaxation, is estimated to be about 200 times smaller in the Ti-He complex than in He complexes with typical non-S-state atoms. PMID:15698077

  7. Ultracold lithium-6 atoms in the BEC-BCS crossover: experiments and the construction of a new apparatus; Atomes de lithium-6 ultra froids dans la transition BEC-BCS: experiences et construction d'un montage experimental

    Energy Technology Data Exchange (ETDEWEB)

    Teichmann, M

    2007-09-15

    We use a fermionic gas of Lithium-6 as a model system to study superfluidity. The limiting cases of superfluidity are Bose-Einstein condensation (BEC) and superconductivity, described by the theory by Bardeen, Cooper and Schrieffer (BCS). In Lithium-6 gases, we can explore the whole range between the two cases, known as the BEC-BCS crossover, using a Feshbach resonance. We study the change of the momentum distribution of the gas in this cross-over and compare to theoretical models. We also investigate the hydrodynamic expansion, characteristic for a superfluid gas. We observe a sudden change of the ellipticity of the gas close to the transition to the superfluid phase. Moreover, we localized heteronuclear Feshbach resonances between {sup 6}Li and {sup 7}Li. We are currently constructing a second generation of the experimental setup. An new laser system, based on high power laser diodes, was developed. Changes in the vacuum chamber, including a complete reconstruction of the Zeeman slower, have increased the atomic flux, allowing us to increase the repetition rate of our experiment. Modifications of the geometry of the magnetic traps lead to a higher number of trapped atoms. (author)

  8. 锶原子互组跃迁中原子相干谱的实验观测%Observation of Atomic Coherence in Intercombination Transition Line of Strontium Atom

    Institute of Scientific and Technical Information of China (English)

    王叶兵; 丛东亮; 许朋; 田晓; 常宏

    2013-01-01

    在热原子束中利用锶原子互组跃迁塞曼子能级构成的V型能级结构,通过荧光观测实验研究了互组跃迁中的原子相干效应.对互组跃迁简并能级构成的V型能级结构的电磁诱导透明(EIT)效应进行了理论计算,且详细分析了耦合光失谐、线宽和拉比频率对互组跃迁EIT效应的影响.实验测量了不同耦合光失谐和功率条件下的互组跃迁电磁诱导透明效应.%The atomic coherence effect is investigated experimentally in the thermal strontium atomic beam by means of fluorescence observing, based on the V-type Zeeman-sublevel system of intercombination line of Sr. A theoretical calculation of the V-type electromagnetically induced transparency (EIT) has been elaborated, taking into account the effect of detuning, linewidth and Rabi frequency of the coupling laser on intercombination transition EIT. The V-type electromagnetically induced transparency of intercombination is measured experimentally under different condition of detuning and with different powers of the coupling laser.

  9. Theoretical study of intramultiplet transitions in collisions of atoms in 3P electronic states with structureless targets: Ca(3P)+He

    International Nuclear Information System (INIS)

    The quantum close-coupling (CC) treatment of collisions of an atom in a 3P electronic state with a structureless target is developed, based on earlier work of Mies [Phys. Rev. A 7, 942 (1973)], and a j/sub z/-conserving [coupled-states (CS)] simplification presented. There is no direct coupling between the J = 0 and J = 1 levels; transitions between these levels will occur only as a result of Coriolis coupling involving the J = 2 state. Actual CC and CS calculations are reported for collisions of Ca 43P/sup o/ with He, based on the potential curves of Malvern [J. Phys. B 11, 831 (1978)]. In the CC results, of the three independent cross sections, J = 2→1 is predicted to be largest, and J = 2→0 smallest, over the entire range of collision energies sampled. By contrast, the CS approximation predicts the 1→0 transition to be forbidden, and yields only fair accuracy for the CC 2→1 and 2→0 transitions. The coupling between spin-orbit states is also interpreted within an adiabatic model. A comparison with the experimental results of Yuh and Dagdigian (preceding paper) is made by averaging the CC cross sections over the experimental translational energy distribution. The experimental cross sections for the 2→1 and 2→0 transitions are 3--4 times larger than the theoretical values, and the 2→0 cross section is found experimentally to be approx.3 times larger than the 1→0 cross section, in direct contrast with the theoretical prediction for this ratio

  10. Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption

    KAUST Repository

    Helali, Zeineb

    2015-04-01

    Following our strategy to analyze the metal–support interaction, we present periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO2(110) surface (at low coverage, θ = 1/3) to investigate the interaction of an individual metal atom, M, with TiO2 and its consequence on the coadsorption of H and CO over M/TiO2. M under investigation varies in a systematic way from K to Zn. It is found that the presence of the support decreases or increases the strength of M–H or M–CO interaction according to the nature of M. The site of the adsorption for H and the formation of HCO/M also depend on M. From the left- to the right-hand side of the period, C and O both interact while O progressively detaches from M. On the contrary, for M = Fe–Cu, CO dissociation is more likely to happen. For CO and H coadsorption, two extreme cases emerge: For Ni, the hydrogen adsorbed should easily move on the support and CO dissociation is more likely. For Ti or Sc, H is easily coadsorbed with CO on the metal and CO hydrogenation could be the initial step. © 2015, Springer-Verlag Berlin Heidelberg.

  11. Relativistic Calculation Of K$\\beta$ Hypersatellite Energies and Transition Probabilities for Selected Atoms with 13<=Z<=80

    CERN Document Server

    Costa, A M; Santos, J P; Indelicato, P J; Parente, F; Indelicato, Paul

    2006-01-01

    Energies and transition probabilities of K$\\beta$ hypersatellite lines are computed using the Dirac-Fock model for several values of $Z$ throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the K$\\beta\\_{1}^{\\rm h}$/K$\\beta\\_{3}^{\\rm h}$ intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations.

  12. Conformational Interconversions of Amino Acid Derivatives.

    Science.gov (United States)

    Kaminský, Jakub; Jensen, Frank

    2016-02-01

    Exhaustive conformational interconversions including transition structure analyses of N-acetyl-l-glycine-N-methylamide as well as its alanine, serine, and cysteine analogues have been investigated at the MP2/6-31G** level, yielding a total of 142 transition states. Improved estimates of relative energies were obtained by separately extrapolating the Hartree-Fock and MP2 energies to the basis set limit and adding the difference between CCSD(T) and MP2 results with the cc-pVDZ basis set to the extrapolated MP2 results. The performance of eight empirical force fields (AMBER94, AMBER14SB, MM2, MM3, MMFFs, CHARMM22_CMAP, OPLS_2005, and AMOEBAPRO13) in reproducing ab initio energies of transition states was tested. Our results indicate that commonly used class I force fields employing a fixed partial charge model for the electrostatic interaction provide mean errors in the ∼10 kJ/mol range for energies of conformational transition states for amino acid conformers. Modern reparametrized versions, such as CHARMM22_CMAP, and polarizable force fields, such as AMOEBAPRO13, have slightly lower mean errors, but maximal errors are still in the 35 kJ/mol range. There are differences between the force fields in their ability for reproducing conformational transitions classified according to backbone/side-chain or regions in the Ramachandran angles, but the data set is likely too small to draw any general conclusions. Errors in conformational interconversion barriers by ∼10 kJ/mol suggest that the commonly used force field may bias certain types of transitions by several orders of magnitude in rate and thus lead to incorrect dynamics in simulations. It is therefore suggested that information for conformational transition states should be included in parametrizations of new force fields. PMID:26691979

  13. Calculation of total excitation cross section in the collision of bare ions with atomic hydrogen for transition from ground to and states using Born-Faddeev approximation

    Directory of Open Access Journals (Sweden)

    R Fathi

    2013-09-01

    Full Text Available  In this work, total excitation cross section of atomic hydrogen in the collision of bare ion was calculated employing a three body Faddeev formalism. In the present calculation, initially the first order electronic amplitude was calculated using the interaction potential which led to inelastic form factor. Secondly, the first order nuclear amplitude was calculated and added to the first order electronic amplitude. This second term was calculated employing the near-the-shell two body transition operator. The interaction energy was assumed to be in the intermediate and high energy limits . Finally, the results were compared with the relevant cross sections calculated under monocentric close-coupling data in the literature.

  14. Conformational selection in the recognition of phosphorylated substrates by the catalytic domain of human Pin1.

    Science.gov (United States)

    Velazquez, Hector A; Hamelberg, Donald

    2011-11-01

    Post-translational phosphorylation and the related conformational changes in signaling proteins are responsible for regulating a wide range of subcellular processes. Human Pin1 is central to many of these cell signaling pathways in normal and aberrant subcellular processes, catalyzing cis-trans isomerization of the peptide ω-bond in phosphorylated serine/threonine-proline motifs in many proteins. Pin1 has therefore been identified as a possible drug target in many diseases, including cancer and Alzheimer's. The effects of phosphorylation on Pin1 substrates, and the atomistic basis for Pin1 recognition and catalysis, are not well understood. Here, we determine the conformational consequences of phosphorylation on Pin1 substrate analogues and the mechanism of recognition by the catalytic domain of Pin1 using all-atom molecular dynamics simulations. We show that phosphorylation induces backbone conformational changes on the peptide substrate analogues. We also show that Pin1 recognizes specific conformations of its substrate by conformational selection. Furthermore, dynamical correlated motions in the free Pin1 enzyme are present in the enzyme of the enzyme-substrate complex when the substrate is in the transition state configuration, suggesting that these motions play significant roles during catalytic turnover. These results provide a detailed atomistic picture of the mechanism of Pin1 recognition that can be exploited for drug design purposes and further our understanding of the synergistic complexities of post-translational phosphorylation and cis-trans isomerization. PMID:21967280

  15. Frequency chain to measure the 2S-8S/8D transitions in atomic hydrogen: measurement of the Rydberg constant in frequency unit

    International Nuclear Information System (INIS)

    The aim of this thesis is to make a pure measurement of the frequency of the 2S-8S/8D two-photon transition in atomic hydrogen. In that purpose we have built a frequency chain in which hydrogen frequencies are compared with the difference of two optical standards, the methane stabilized He-Ne laser (3.39 μm) and the iodine stabilized He-Ne laser (633 nm). The radiation from a home made Ti-sapphire laser (TS2) at 778 nm is mixed, in a LiIO3 crystal, with the one of a auxiliary He-Ne laser at 3.39 μm to produce a synthesized radiation at 633 nm. The frequency of the Ti-sapphire (TS1) laser used for the two photon excitation is 89 GHz away from the one of TS2. To compare these two lasers, we have used a Schottky diode. The two lasers and a microwave radiation at 89 GHz, produced by a Gunn diode, are focused on the Schottky diode. The Gunn diode is phase locked on an ultra-stable quartz oscillator. In this way, we have linked an optical frequency of atomic hydrogen to the cesium clock without interferometry. From our measurements, we have deduced a new value of the Rydberg constant: R∞ equals 109737.3156834 (24) cm-1 with an uncertainty of 2.2 10-11. Our uncertainty is near the one of the Q.E.D calculations giving the theoretical values of the energy levels. This value, which is currently the most precise available, is in good agreement with the recent result obtained from the 1S-2S and 2S-4D transitions. (author)

  16. Valence correlation in the s2dn, sdn + 1, and dn + 2 states of the first-row transition metal atoms

    Science.gov (United States)

    Botch, Beatrice H.; Dunning, Thom. H., Jr.; Harrison, James F.

    1981-10-01

    The major differential valence correlation effects of the lowest lying states arising from the s2dn, sdn+1, and dn+2 configurations of the first-row transition metal atoms have been characterized using MCSCF and CI procedures. The important correlation effects are found to be, first, angular correlation of the 4s2 pair arising because of the near degeneracy of the 4s and 4p orbitals and, second, radial correlation of the 3d electron pairs. This large differential radial correlation of the 3d electrons can be interpreted as being due to nonequivalent d orbitals in the sdn+1 and dn+2 excited states. Both of these effects can be incorporated into a simple MCSCF wave function that reduces the error in the excited state atomic dissociation limits (˜0.2 eV in Sc-Cr and ˜0.5 eV in Mn-Cu for the sdn+1-s2dn excitation energy), yet still is of a form which lends itself easily to molecular calculations.

  17. Transition Metal Nitride Coated with Atomic Layers of Pt as a Low-Cost, Highly Stable Electrocatalyst for the Oxygen Reduction Reaction.

    Science.gov (United States)

    Tian, Xinlong; Luo, Junming; Nan, Haoxiong; Zou, Haobin; Chen, Rong; Shu, Ting; Li, Xiuhua; Li, Yingwei; Song, Huiyu; Liao, Shijun; Adzic, Radoslav R

    2016-02-10

    The main challenges to the commercial viability of polymer electrolyte membrane fuel cells are (i) the high cost associated with using large amounts of Pt in fuel cell cathodes to compensate for the sluggish kinetics of the oxygen reduction reaction, (ii) catalyst degradation, and (iii) carbon-support corrosion. To address these obstacles, our group has focused on robust, carbon-free transition metal nitride materials with low Pt content that exhibit tunable physical and catalytic properties. Here, we report on the high performance of a novel catalyst with low Pt content, prepared by placing several layers of Pt atoms on nanoparticles of titanium nickel binary nitride. For the ORR, the catalyst exhibited a more than 400% and 200% increase in mass activity and specific activity, respectively, compared with the commercial Pt/C catalyst. It also showed excellent stability/durability, experiencing only a slight performance loss after 10 000 potential cycles, while TEM results showed its structure had remained intact. The catalyst's outstanding performance may have resulted from the ultrahigh dispersion of Pt (several atomic layers coated on the nitride nanoparticles), and the excellent stability/durability may have been due to the good stability of nitride and synergetic effects between ultrathin Pt layer and the robust TiNiN support. PMID:26796872

  18. GOT C+ Survey of [CII] 158 Micrometer Emission: Atomic to Molecular Cloud Transitions in the Inner Galaxy

    Science.gov (United States)

    Velusamy, T.; Langer, W. D.; Willacy, K.; Pineda, J. L.; Goldsmith, P. F.

    2012-01-01

    We present the results of the distribution of CO-dark H2 gas in a sample of 2200 interstellar clouds in the inner Galaxy (l = 90 deg to +57 deg) detected in the velocity resolved [CII] spectra observed in the GOT C+ survey using the Herschel HIFI. We analyze the [CII] intensities along with the ancillary HI, (12)CO and (13)CO data for each cloud to determine their evolutionary state and to derive the H2 column densities in the C(+) and C(+)/CO transition layers in the cloud. We discuss the overall Galactic distribution of the [CII] clouds and their properties as a function Galactic radius. GOT C+ results on the global distribution of [CII] clouds and CO-dark H2 gas traces the FUV and star formation rates in the Galactic disk.

  19. Atomic data for radiative transitions in the third spectra of rhodium (Rh III), palladium (Pd III) and silver (Ag III)

    International Nuclear Information System (INIS)

    A new set of radiative decay rates in doubly ionized rhodium (Rh III), palladium (Pd III) and silver (Ag III) has been computed by means of the pseudo-relativistic Hartree–Fock method including core-polarization effects (HFR + CPOL) and semi-empirical optimization of radial energy parameters. For these three ions, oscillator strengths and transition probabilities for spectral lines appearing in the ultraviolet region from 70 to 250 nm are reported for the first time. The accuracy of these results has been estimated through the excellent agreement observed between experimental lifetime measurements and similar HFR + CPOL calculations performed recently in isoelectronic ions Ru II and Rh II. (paper)

  20. Are hydrogen bonds responsible for glycine conformational preferences?

    International Nuclear Information System (INIS)

    Highlights: → Glycine conformational preferences in the isolated state were fully investigated. → The lowest energy conformation is not stabilized by hydrogen bonding. → Steric and hyperconjugative effects were analyzed for all conformers. → Several theoretical methods were used to explain the conformational preferences. - Abstract: Glycine conformational preferences have mostly been explained as due to the formation of intramolecular hydrogen bonding, despite other possible relevant intramolecular interactions that may be present in this molecular system. This paper, within the framework of the quantum theory of atoms in molecules and natural bond orbital analysis, at the B3LYP/aug-cc-pVDZ level, shows that hydrogen bonding formally stabilizes just one of the glycine conformers. Indeed, these theoretical calculations suggest that both steric hindrance and hyperconjugative effects rule conformational preferences of this model compound and may not be ignored in discussions of amino acid conformational analyses.

  1. Highly-conformal p-type copper(I) oxide (Cu{sub 2}O) thin films by atomic layer deposition using a fluorine-free amino-alkoxide precursor

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hangil; Lee, Min Young [School of Materials Science and Engineering, Yeungnam University, 214-1, Dae-dong, Gyeongsan-si 712-749 (Korea, Republic of); Kim, Soo-Hyun, E-mail: soohyun@ynu.ac.kr [School of Materials Science and Engineering, Yeungnam University, 214-1, Dae-dong, Gyeongsan-si 712-749 (Korea, Republic of); Bae, So Ik [Global Frontier R& D Center for Hybrid Interface Materials, Busan 609-735 (Korea, Republic of); Ko, Kyung Yong; Kim, Hyungjun [School of Electrical Engineering, Yonsei University, 50 Yonsei-Ro. Seodaemun-Gu, Seoul 120-749 (Korea, Republic of); Kwon, Kyeong-Woo; Hwang, Jin-Ha [Department of Materials Science & Engineering, Hongik University, Seoul 121-791 (Korea, Republic of); Lee, Do-Joong [School of Engineering, Brown University, Providence, RI 02912 (United States)

    2015-09-15

    Highlights: • Atomic layer deposition (ALD) of Cu{sub 2}O using a fluorine-free amino-alkoxide precursor. • The formation of pure and stoichiometric Cu{sub 2}O thin film by ALD. • Remarkable step coverage at 25 nm trench (aspect ratio: 4.5) and 1.14-μm-high Si nanowires (aspect ratio: 7.6). • p-Type properties with a Hall mobility of 8.05 cm{sup 2}/V s and optical band gap of 2.52 eV. - Abstract: A highly-conformal and stoichiometric p-type cuprous copper(I) oxide (Cu{sub 2}O) thin films were grown using atomic layer deposition (ALD) by a fluorine-free amino-alkoxide Cu precursor, bis(1-dimethylamino-2-methyl-2-butoxy)copper (C{sub 14}H{sub 32}N{sub 2}O{sub 2}Cu), and water vapor (H{sub 2}O). Among tested deposition temperatures ranging from 120 to 240 °C, a self-limited film growth was clearly confirmed for both precursor and reactant pulsing times at 140 °C. Between 140 and 160 °C, the process exhibited an almost constant growth rate of ∼0.013 nm/cycle and a negligible number of incubation cycles (approximately 6 cycles). The Cu{sub 2}O films deposited at the optimal temperature (e.g. 140 °C) showed better properties in view of their crystallinity and roughness compared to the films deposited at higher temperatures. Rutherford backscattering spectrometry showed that the film deposited at 140 °C was almost stoichiometric (a ratio of Cu and O ∼2: 1.1) with negligible C and N impurities. X-ray photoelectron spectroscopy further revealed that Cu and O in the film mostly formed Cu{sub 2}O bonding rather than CuO bonding. Plan-view transmission electron microscopy analysis showed formation of densely packed crystal grains with a cubic crystal structure of cuprous Cu{sub 2}O. The step coverage of ALD-Cu{sub 2}O film was remarkable, approximately 100%, over 1.14-μm-high Si nanowires with an aspect ratio (AR) of 7.6:1 and onto nano-trenches (top opening width: 25 nm) with an AR of 4.5:1. Spectroscopic ellipsometry was employed to determine optical

  2. Conformational kinetics of aliphatic tails

    Science.gov (United States)

    Ferrarini, Alberta; Moro, Giorgio; Nordio, Pier Luigi

    The master equation describing the random walk between sites identified with the stable conformers of a chain molecule, represents the extension to the time domain of the Rotational Isomeric State model. The asymptotic analysis of the multidimensional diffusion equation in the continuous torsional variables subjected to the configurational potential, provides a rigorous justification for the discrete models, and it supplies, without resorting to phenomenological parameters, molecular definitions of the kinetic rates for the conformational transitions occurring at each segment of the chain. The coupling between the torsional variables is fully taken into account, giving rise to cooperative effects. A complete calculation of the specific correlation functions which describe the time evolution of the angular functions probed by N.M.R. and dielectric relaxation measurements, has been performed for alkyl chains attached to a massive core. The resulting behaviour has been compared with the decay of trans and gauche populations of specific bonds, expressed in terms of suitable correlation functions whose time integrals lead quite naturally to the definition of effective kinetic constants for the conformational transitions.

  3. The Atomic to Molecular Transition and its Relation to the Scaling Properties of Galaxy Disks in the Local Universe

    CERN Document Server

    Fu, Jian; Kauffmann, Guinevere; Krumholz, Mark R

    2010-01-01

    We extend existing semi-analytic models of galaxy formation to track atomic and molecular gas in disk galaxies. Simple recipes for processes such as cooling, star formation, supernova feedback, and chemical enrichment of the stars and gas are grafted on to dark matter halo merger trees derived from the Millennium Simulation. Each galactic disk is represented by a series of concentric rings. We assume that surface density profile of infalling gas in a dark matter halo is exponential, with scale radius r_d that is proportional to the virial radius of the halo times its spin parameter $\\lambda$. As the dark matter haloes grow through mergers and accretion, disk galaxies assemble from the inside out. We include two simple prescriptions for molecular gas formation processes in our models: one is based on the analytic calculations by Krumholz, McKee & Tumlinson (2008), and the other is a prescription where the H_2 fraction is determined by the kinematic pressure of the ISM. Motivated by the observational result...

  4. Alternative conformal quantum mechanics

    OpenAIRE

    Ho, Shih-Hao

    2011-01-01

    We investigate a one dimensional quantum mechanical model, which is invariant under translations and dilations but does not respect the conventional conformal invariance. We describe the possibility of modifying the conventional conformal transformation such that a scale invariant theory is also invariant under this new conformal transformation.

  5. Superspace conformal field theory

    Energy Technology Data Exchange (ETDEWEB)

    Quella, Thomas [Koeln Univ. (Germany). Inst. fuer Theoretische Physik; Schomerus, Volker [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2013-07-15

    Conformal sigma models and WZW models on coset superspaces provide important examples of logarithmic conformal field theories. They possess many applications to problems in string and condensed matter theory. We review recent results and developments, including the general construction of WZW models on type I supergroups, the classification of conformal sigma models and their embedding into string theory.

  6. Superspace conformal field theory

    International Nuclear Information System (INIS)

    Conformal sigma models and WZW models on coset superspaces provide important examples of logarithmic conformal field theories. They possess many applications to problems in string and condensed matter theory. We review recent results and developments, including the general construction of WZW models on type I supergroups, the classification of conformal sigma models and their embedding into string theory.

  7. Conformal and non Conformal Dilaton Gravity

    CERN Document Server

    Alvarez, Enrique; Mart'\\in, C P

    2014-01-01

    The quantum dynamics of the gravitational field non-minimally coupled to an (also dynamical) scalar field is studied in the broken phase. For a particular value of the coupling the system is classically conformal, and can actually be understood as the group averaging of Einstein-Hilbert's action under conformal transformations. Contradicting cherished beliefs, a conformal anomaly is found in the trace of the equations of motion. To one loop order, this anomaly vanishes on shell. Arguments are given supporting the fact that this does not happen to two loop order, where the anomaly is argued to be a real physical effect.

  8. Conformational propensities of intrinsically disordered proteins from NMR chemical shifts

    International Nuclear Information System (INIS)

    The realization that a protein can be fully functional even in the absence of a stable three-dimensional structure has motivated a large number of studies describing the conformational behaviour of these proteins at atomic resolution. Here, we review recent advances in the determination of local structural propensities of intrinsically disordered proteins (IDPs) from experimental NMR chemical shifts. A mapping of the local structure in IDPs is of paramount importance in order to understand the molecular details of complex formation, in particular, for IDPs that fold upon binding or undergo structural transitions to pathological forms of the same protein. We discuss experimental strategies for the spectral assignment of IDPs, chemical shift prediction algorithms and the generation of representative structural ensembles of IDPs on the basis of chemical shifts. Additionally, we highlight the inherent degeneracies associated with the determination of IDP sub-state populations from NMR chemical shifts alone. (authors)

  9. Mechanism of Nucleated Conformational Conversion of Aβ42.

    Science.gov (United States)

    Fu, Ziao; Aucoin, Darryl; Davis, Judianne; Van Nostrand, William E; Smith, Steven O

    2015-07-14

    Soluble oligomers and protofibrils of the Aβ42 peptide are neurotoxic intermediates in the conversion of monomeric Aβ42 into the amyloid fibrils associated with Alzheimer's disease. Nuclear magnetic resonance and Fourier transform infrared spectroscopy, along with single-touch atomic force microscopy, are used to establish the structural transitions involved in fibril formation. We show that under conditions favorable for the nucleated conformation conversion, the Aβ42 peptide aggregates into largely unstructured low-molecular weight (MW) oligomers that are able to stack to form high-MW oligomers and to laterally associate to form protofibrils. β-Sheet secondary structure develops during the irreversible lateral association of the oligomers. The first step in this conversion is the formation of an antiparallel β-hairpin stabilized by intramonomer hydrogen bonding. The antiparallel β-hairpins then associate into a cross β-sheet structure with parallel and in-register β-strands having intermonomer hydrogen bonding. PMID:26069943

  10. Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms

    Directory of Open Access Journals (Sweden)

    Michael Mananghaya

    2012-01-01

    Full Text Available This study addresses the inherent difficulty in synthesizing single-walled carbon nanotubes (SWCNTs with uniform chirality and well-defined electronic properties through the introduction of dopants, topological defects, and intercalation of metals. Depending on the desired application, one can modify the electronic and magnetic properties of SWCNTs through an appropriate introduction of imperfections. This scheme broadens the application areas of SWCNTs. Under this motivation, we present our ongoing investigations of the following models: (i (10, 0 and (5, 5 SWCNT doped with nitrogen (CNxNT, (ii (10, 0 and (5, 5 SWCNT with pyridine-like defects (3NV-CNxNT, (iii (10, 0 SWCNT with porphyrine-like defects (4ND-CNxNT. Models (ii and (iii were chemically functionalized with 14 transition metals (TMs: Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Pt and Au. Using the spin-unrestricted density functional theory (DFT, stable configurations, deformations, formation and binding energies, the effects of the doping concentration of nitrogen, pyridine-like and porphyrine-like defects on the electronic properties were all examined. Results reveal that the electronic properties of SWCNTs show strong dependence on the concentration and configuration of nitrogen impurities, its defects, and the TMs adsorbed.

  11. Atomic Spectra Database (ASD)

    Science.gov (United States)

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

  12. Ultrafast Atomic Diffusion Inducing a Reversible (2sqrt[3]×2sqrt[3])R30°↔(sqrt[3]×sqrt[3])R30° Transition on Sn/Si(111)∶B.

    Science.gov (United States)

    Srour, W; Trabada, Daniel G; Martínez, J I; Flores, F; Ortega, J; Abuín, M; Fagot-Revurat, Y; Kierren, B; Taleb-Ibrahimi, A; Malterre, D; Tejeda, A

    2015-05-15

    Dynamical phase transitions are a challenge to identify experimentally and describe theoretically. Here, we study a new reconstruction of Sn on silicon and observe a reversible transition where the surface unit cell divides its area by a factor of 4 at 250 °C. This phase transition is explained by the 24-fold degeneracy of the ground state and a novel diffusive mechanism, where four Sn atoms arranged in a snakelike cluster wiggle at the surface exploring collectively the different quantum mechanical ground states. PMID:26024183

  13. Conversion probabilities of low-energy (ℎω≤3 keV) nuclear transitions in the electron shells of free atoms. Article translated from Journal Yadernye Konstanty (Nuclear Constants). Series: Nuclear Constants, Issue No. 1, 1987

    International Nuclear Information System (INIS)

    Conversion of some low-energy transitions (ℎω≤3 keV) in the nuclei 90Nb, 99Tc, 103Ru, 110Ag, 140Pr, 142Pr, 153Gd, 159Gd, 160Tb, 165Tm, 171Lu, 173W, 188Re, 193Pt, 201Hg, 205Pb, 236Pa and 250Bk are investigated for the case of an isolated atom. The conversion transition probabilities are calculated using the electron wave functions, obtained through numerical integration of the Dirac equations in the atomic field within the framework of the Hartree-Fock-Slater method. The calculation is carried out for the normal configuration of the valence band of the aforementioned atoms. The calculation results are tabulated in this paper. (author)

  14. Principles of Atomic Structure and the Valence Electron Configurations of the Transition Elements%原子构造原理与过渡元素原子的价电子组态

    Institute of Scientific and Technical Information of China (English)

    刘承东

    2001-01-01

    According to the Aufbau build-up principle and the order of filling atomic orbits, the valence electron configuration of ground state atoms of the d-block transition elements seems only to be (n-1) dx-2ns2(x here denotes the number of the electron in (n-1) d and ns orbits). But the result of the spectra test shows that the atomic electron structure of the d-block transition elements also has the configurations (n-1) dx-1 ns1 and (n-1) dx nso. These two types of electron configurations are usually considered as "out of the ordinary". In addition, the another important phenomenon is that the electronic structure of the atoms for all of the elements can not attain the configuration (n-1)d6 ns1. The reasons why these exceptional electron configurations can be formed and why the configuration (n-1) d 6 ns1 can not exist are not properly understood and at present no theory of the many-electron atom structure is entirely satisfactory[1-7]. For this, it seems that the theoretical difficulty lies in accounting for the diversification of electron configurations and for the non-existence of configuration (n-1) d6 ns1 as we did not pay more attention to the control effect of symmetry principle in atom structure. We know that the stability of a mass system depends on the mechanics conservation law in the system and each conservation law is always relative to the invariance of the certain symmetry. In atom structure, the main interaction is the electromagnetic interaction. So the stability of atom structure system must be bounded up with the symmetry of the electromagnetic interaction in the atom system. The direct expression of this interconnection is that,when the electrons are allotted to the orbits with energy equivalent or close to one another in many-electron atoms, they would always distribute themselves in such a way that there is a relative highest symmetry configuration. That is to say, the way of the distribution of electrons(include electron spin states) in orbits is

  15. Conformation analysis of intermediates of analogues of Tamoxifen

    Science.gov (United States)

    Kapiller-Dezsőfi, Rita; Németh, Gábor; Lax, Györgyi; Simig, Gyula; Sohár, Pál

    1998-01-01

    The configuration and the conformation of two trifluoromethyl-triaryl-ethane diastereomer pairs and of some sole isomers were determined using the through-space spin-spin coupling between fluorine atoms and the hydrogen of the hydroxyl group. The molecule-mechanical calculations support the results of the conformation-analysis based on the NMR data.

  16. Toward TeV Conformality

    International Nuclear Information System (INIS)

    We study the chiral properties of an SU(3) gauge theory with Nf massless Dirac fermions in the fundamental representation when Nf is increased from 2 to 6. For Nf=2, our lattice simulations lead to a value of /F3, where F is the Nambu-Goldstone-boson decay constant and is the chiral condensate, which agrees with the measured QCD value. For Nf=6, this ratio shows significant enhancement, presaging an even larger enhancement anticipated as Nf increases further, toward the critical value for transition from confinement to infrared conformality.

  17. Transport in non-conformal holographic fluids

    OpenAIRE

    Kulkarni, Shailesh; Lee, Bum-Hoon; Oh, Jae-Hyuk; Park, Chanyong; Roychowdhury, Raju

    2012-01-01

    We have considered non-conformal fluid dynamics whose gravity dual is a certain Einstein dilaton system with Liouville type dilaton potential, characterized by an intrinsic parameter $\\eta$. We have discussed the Hawking-Page transition in this framework using hard-wall model and it turns out that the critical temperature of the Hawking-Page transition encapsulates a non-trivial dependence on $\\eta$. We also obtained transport coefficients such as AC conductivity, shear viscosity and diffusio...

  18. Atomizing nozzle and process

    Science.gov (United States)

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

    1992-06-30

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

  19. Atoms Talking to SQUIDs

    OpenAIRE

    2011-01-01

    We present a scheme to couple trapped $^{87}$Rb atoms to a superconducting flux qubit through a magnetic dipole transition. We plan to trap atoms on the evanescent wave outside an ultrathin fiber to bring the atoms to less than 10 $\\mu$m above the surface of the superconductor. This hybrid setup lends itself to probing sources of decoherence in superconducting qubits. Our current plan has the intermediate goal of coupling the atoms to a superconducting LC resonator.

  20. Quadratic-nonlinear Landau-Zener transition for association of an atomic Bose-Einstein condensate with inter-particle elastic interactions included

    OpenAIRE

    Ishkhanyan, A.; Sokhoyan, R.; Suominen, K. -A.; Leroy, C.; Jauslin, H. -R.

    2009-01-01

    We study the strong coupling limit of a quadratic-nonlinear Landau-Zener problem for coherent photo- and magneto-association of cold atoms taking into account the atom-atom, atom-molecule, and molecule-molecule elastic scattering. Using an exact third-order nonlinear differential equation for the molecular state probability, we develop a variational approach which enables us to construct a highly accurate and simple analytic approximation describing the time dynamics of the coupled atom-molec...

  1. Conformal symmetries of spacetimes

    International Nuclear Information System (INIS)

    In this paper, we give a unified and global new approach to the study of the conformal structure of the three classical Riemannian spaces as well as of the six relativistic and non-relativistic spacetimes (Minkowskian, de Sitter, anti-de Sitter, and both Newton-Hooke and Galilean). We obtain general expressions within a Cayley-Klein framework, holding simultaneously for all these nine spaces, whose cycles (including geodesics and circles) are explicitly characterized in a new way. The corresponding cycle-preserving symmetries, which give rise to (Moebius-like) conformal Lie algebras, together with their differential realizations are then deduced without having to resort to solving the conformal Killing equations. We show that each set of three spaces with the same signature type and any curvature have isomorphic conformal algebras; these are related through an apparently new conformal duality. Laplace and wave-type differential equations with conformal algebra symmetry are finally constructed. (author)

  2. Conformal Anomalies in Hydrodynamics

    CERN Document Server

    Eling, Christopher; Theisen, Stefan; Yankielowicz, Shimon

    2013-01-01

    We study the effect of conformal anomalies on the hydrodynamic description of conformal field theories in four spacetime dimensions. We consider equilibrium curved backgrounds characterized by a time-like Killing vector and construct a local low energy effective action that captures the conformal anomalies. Using as a special background the Rindler spacetime we derive a formula for the effect of the anomaly on the hydrodynamic pressure.

  3. Galilean Conformal Electrodynamics

    OpenAIRE

    Bagchi, Arjun; Basu, Rudranil; Mehra, Aditya

    2014-01-01

    Maxwell’s Electrodynamics admits two distinct Galilean limits called the Electric and Magnetic limits. We show that the equations of motion in both these limits are invariant under the Galilean Conformal Algebra in D = 4, thereby exhibiting non-relativistic conformal symmetries. Remarkably, the symmetries are infinite dimensional and thus Galilean Electrodynamics give us the first example of an infinitely extended Galilean Conformal Field Theory in D > 2. We examine details of the theory by l...

  4. Juvenile Delinquency and Conformism

    OpenAIRE

    Patacchini, Eleonora; Zenou, Yves

    2010-01-01

    This paper studies whether conformism behavior affects individual outcomes in crime. We present a social network model of peer effects with ex-ante heterogeneous agents and show how conformism and deterrence affect criminal activities. We then bring the model to the data by using a very detailed dataset of adolescent friendship networks. A novel social network-based empirical strategy allows us to identify peer effects for different types of crimes. We find that conformity plays an important ...

  5. Modification of Ni-Rich FCG NMC and NCA Cathodes by Atomic Layer Deposition: Preventing Surface Phase Transitions for High-Voltage Lithium-Ion Batteries.

    Science.gov (United States)

    Mohanty, Debasish; Dahlberg, Kevin; King, David M; David, Lamuel A; Sefat, Athena S; Wood, David L; Daniel, Claus; Dhar, Subhash; Mahajan, Vishal; Lee, Myongjai; Albano, Fabio

    2016-01-01

    The energy density of current lithium-ion batteries (LIBs) based on layered LiMO2 cathodes (M = Ni, Mn, Co: NMC; M = Ni, Co, Al: NCA) needs to be improved significantly in order to compete with internal combustion engines and allow for widespread implementation of electric vehicles (EVs). In this report, we show that atomic layer deposition (ALD) of titania (TiO2) and alumina (Al2O3) on Ni-rich FCG NMC and NCA active material particles could substantially improve LIB performance and allow for increased upper cutoff voltage (UCV) during charging, which delivers significantly increased specific energy utilization. Our results show that Al2O3 coating improved the NMC cycling performance by 40% and the NCA cycling performance by 34% at 1 C/-1 C with respectively 4.35 V and 4.4 V UCV in 2 Ah pouch cells. High resolution TEM/SAED structural characterization revealed that Al2O3 coatings prevented surface-initiated layered-to-spinel phase transitions in coated materials which were prevalent in uncoated materials. EIS confirmed that Al2O3-coated materials had significantly lower increase in the charge transfer component of impedance during cycling. The ability to mitigate degradation mechanisms for Ni-rich NMC and NCA illustrated in this report provides insight into a method to enable the performance of high-voltage LIBs. PMID:27226071

  6. Modification of Ni-Rich FCG NMC and NCA Cathodes by Atomic Layer Deposition: Preventing Surface Phase Transitions for High-Voltage Lithium-Ion Batteries

    Science.gov (United States)

    Mohanty, Debasish; Dahlberg, Kevin; King, David M.; David, Lamuel A.; Sefat, Athena S.; Wood, David L.; Daniel, Claus; Dhar, Subhash; Mahajan, Vishal; Lee, Myongjai; Albano, Fabio

    2016-05-01

    The energy density of current lithium-ion batteries (LIBs) based on layered LiMO2 cathodes (M = Ni, Mn, Co: NMC; M = Ni, Co, Al: NCA) needs to be improved significantly in order to compete with internal combustion engines and allow for widespread implementation of electric vehicles (EVs). In this report, we show that atomic layer deposition (ALD) of titania (TiO2) and alumina (Al2O3) on Ni-rich FCG NMC and NCA active material particles could substantially improve LIB performance and allow for increased upper cutoff voltage (UCV) during charging, which delivers significantly increased specific energy utilization. Our results show that Al2O3 coating improved the NMC cycling performance by 40% and the NCA cycling performance by 34% at 1 C/‑1 C with respectively 4.35 V and 4.4 V UCV in 2 Ah pouch cells. High resolution TEM/SAED structural characterization revealed that Al2O3 coatings prevented surface-initiated layered-to-spinel phase transitions in coated materials which were prevalent in uncoated materials. EIS confirmed that Al2O3-coated materials had significantly lower increase in the charge transfer component of impedance during cycling. The ability to mitigate degradation mechanisms for Ni-rich NMC and NCA illustrated in this report provides insight into a method to enable the performance of high-voltage LIBs.

  7. Modification of Ni-Rich FCG NMC and NCA Cathodes by Atomic Layer Deposition: Preventing Surface Phase Transitions for High-Voltage Lithium-Ion Batteries

    Science.gov (United States)

    Mohanty, Debasish; Dahlberg, Kevin; King, David M.; David, Lamuel A.; Sefat, Athena S.; Wood, David L.; Daniel, Claus; Dhar, Subhash; Mahajan, Vishal; Lee, Myongjai; Albano, Fabio

    2016-01-01

    The energy density of current lithium-ion batteries (LIBs) based on layered LiMO2 cathodes (M = Ni, Mn, Co: NMC; M = Ni, Co, Al: NCA) needs to be improved significantly in order to compete with internal combustion engines and allow for widespread implementation of electric vehicles (EVs). In this report, we show that atomic layer deposition (ALD) of titania (TiO2) and alumina (Al2O3) on Ni-rich FCG NMC and NCA active material particles could substantially improve LIB performance and allow for increased upper cutoff voltage (UCV) during charging, which delivers significantly increased specific energy utilization. Our results show that Al2O3 coating improved the NMC cycling performance by 40% and the NCA cycling performance by 34% at 1 C/−1 C with respectively 4.35 V and 4.4 V UCV in 2 Ah pouch cells. High resolution TEM/SAED structural characterization revealed that Al2O3 coatings prevented surface-initiated layered-to-spinel phase transitions in coated materials which were prevalent in uncoated materials. EIS confirmed that Al2O3-coated materials had significantly lower increase in the charge transfer component of impedance during cycling. The ability to mitigate degradation mechanisms for Ni-rich NMC and NCA illustrated in this report provides insight into a method to enable the performance of high-voltage LIBs. PMID:27226071

  8. Galilean Conformal Electrodynamics

    CERN Document Server

    Bagchi, Arjun; Mehra, Aditya

    2014-01-01

    Maxwell's Electrodynamics admits two distinct Galilean limits called the Electric and Magnetic limits. We show that the equations of motion in both these limits are invariant under the Galilean Conformal Algebra in D=4, thereby exhibiting non-relativistic conformal symmetries. Remarkably, the symmetries are infinite dimensional and thus Galilean Electrodynamics give us the first example of an infinitely extended Galilean Conformal Field Theory in D>2. We examine details of the theory by looking at purely non-relativistic conformal methods and also use input from the limit of the relativistic theory.

  9. Galilean conformal electrodynamics

    Science.gov (United States)

    Bagchi, Arjun; Basu, Rudranil; Mehra, Aditya

    2014-11-01

    Maxwell's Electrodynamics admits two distinct Galilean limits called the Electric and Magnetic limits. We show that the equations of motion in both these limits are invariant under the Galilean Conformal Algebra in D = 4, thereby exhibiting non-relativistic conformal symmetries. Remarkably, the symmetries are infinite dimensional and thus Galilean Electrodynamics give us the first example of an infinitely extended Galilean Conformal Field Theory in D > 2. We examine details of the theory by looking at purely non-relativistic conformal methods and also use input from the limit of the relativistic theory.

  10. PubChem3D: Conformer generation

    Directory of Open Access Journals (Sweden)

    Bolton Evan E

    2011-01-01

    lower energy windows. Overall average accuracy of reproduction of bioactive conformations was remarkably linear with respect to both non-hydrogen atom count ("size" and effective rotor count ("flexibility". Using these as independent variables, a regression equation was developed to predict the RMSD accuracy of a theoretical ensemble to reproduce bioactive conformations. The equation was modified to give a minimum RMSD conformer sampling value to help ensure that 90% of the sampled theoretical models should contain at least one conformer within the RMSD sampling value to a "bioactive" conformation. Conclusion Optimal parameters for conformer generation using OMEGA were explored and determined. An equation was developed that provides an RMSD sampling value to use that is based on the relative accuracy to reproduce bioactive conformations. The optimal conformer generation parameters and RMSD sampling values determined are used by the PubChem3D project to generate theoretical conformer models.

  11. Relationship between SU Subdomains That Regulate the Receptor-Mediated Transition from the Native (Fusion-Inhibited) to the Fusion-Active Conformation of the Murine Leukemia Virus Glycoprotein

    OpenAIRE

    Lavillette, Dimitri; Ruggieri, Alessia; Boson, Bertrand; Maurice, Marielle; Cosset, François-Loïc

    2002-01-01

    Envelope glycoproteins (Env) of retroviruses are trimers of SU (surface) and TM (transmembrane) heterodimers and are expressed on virions in fusion-competent forms that are likely to be metastable. Activation of the viral receptor-binding domain (RBD) via its interaction with a cell surface receptor is thought to initiate a cascade of events that lead to refolding of the Env glycoprotein into its stable fusion-active conformation. While the fusion-active conformation of the TM subunit has bee...

  12. Atomic-level characterization of the activation mechanism of SERCA by calcium.

    Directory of Open Access Journals (Sweden)

    L Michel Espinoza-Fonseca

    Full Text Available We have performed molecular dynamics (MD simulations to elucidate, in atomic detail, the mechanism by which the sarcoplasmic reticulum Ca(2+-ATPase (SERCA is activated by Ca(2+. Crystal structures suggest that activation of SERCA occurs when the cytoplasmic head-piece, in an open (E1 conformation stabilized by Ca(2+, undergoes a large-scale open-to-closed (E1 to E2 transition that is induced by ATP binding. However, spectroscopic measurements in solution suggest that these structural states (E1 and E2 are not tightly coupled to biochemical states (defined by bound ligands; the closed E2 state predominates even in the absence of ATP, in both the presence and absence of Ca(2+. How is this loose coupling consistent with the high efficiency of energy transduction in the Ca(2+-ATPase? To provide insight into this question, we performed long (500 ns all-atom MD simulations starting from the open crystal structure, including a lipid bilayer and water. In both the presence and absence of Ca(2+, we observed a large-scale open-to-closed conformational transition within 400 ns, supporting the weak coupling between structural and biochemical states. However, upon closer inspection, it is clear that Ca(2+ is necessary and sufficient for SERCA to reach the precise geometrical arrangement necessary for activation of ATP hydrolysis. Contrary to suggestions from crystal structures, but in agreement with solution spectroscopy, the presence of ATP is not required for this activating transition. Principal component analysis showed that Ca(2+ reshapes the free energy landscape of SERCA to create a path between the open conformation and the activated closed conformation. Thus the malleability of the free energy landscape is essential for SERCA efficiency, ensuring that ATP hydrolysis is tightly coupled to Ca(2+ transport. These results demonstrate the importance of real-time dynamics in the formation of catalytically competent conformations of SERCA, with broad

  13. Conformal Bootstrap in Embedding Space

    CERN Document Server

    Fortin, Jean-François

    2016-01-01

    It is shown how to obtain conformal blocks from embedding space with the help of the operator product expansion. The minimal conformal block originates from scalar exchange in a four-point correlation functions of four scalars. All remaining conformal blocks are simple derivatives of the minimal conformal block. With the help of the orthogonality properties of the conformal blocks, the analytic conformal bootstrap can be implemented directly in embedding space, leading to a Jacobi-like definition of conformal field theories.

  14. Conformal bootstrap in embedding space

    Science.gov (United States)

    Fortin, Jean-François; Skiba, Witold

    2016-05-01

    It is shown how to obtain conformal blocks from embedding space with the help of the operator product expansion. The minimal conformal block originates from scalar exchange in a four-point correlation function of four scalars. All remaining conformal blocks are simple derivatives of the minimal conformal block. With the help of the orthogonality properties of the conformal blocks, the analytic conformal bootstrap can be implemented directly in embedding space, leading to a Jacobi-like definition of conformal field theories.

  15. Conformal invariance and two-dimensional physics. L'invariance conforme et la physique a deux dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Zuber, J.B. (CEA Centre d' Etudes de Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique)

    1993-02-01

    Actually, physicists and mathematicians are very interested in conformal invariance: geometric transformations which keep angles. This symmetry is very important for two-dimensional systems as phase transitions, string theory or node mathematics. In this article, the author presents the conformal invariance and explains its usefulness.

  16. Barbituric and thiobarbituric acids: a conformational and spectroscopic study

    Science.gov (United States)

    Zuccarello, Felice; Buemi, Giuseppe; Gandolfo, Concetta; Contino, Annalinda

    2003-01-01

    A conformational study on Barbituric (BA) and Thiobarbituric (TBA) acids was performed at ab initio MP2/6-31G** level on the neutral, protonated, mono- and di-anionic forms. Acid-base equilibria were studied by comparing the electronic transitions evaluated for the most stable conformations and the experimental spectra at different pH values. The electronic transitions were obtained through the ZINDO approach.

  17. Conformational stability of dimeric proteins: quantitative studies by equilibrium denaturation.

    OpenAIRE

    Neet, K. E.; Timm, D. E.

    1994-01-01

    The conformational stability of dimeric globular proteins can be measured by equilibrium denaturation studies in solvents such as guanidine hydrochloride or urea. Many dimeric proteins denature with a 2-state equilibrium transition, whereas others have stable intermediates in the process. For those proteins showing a single transition of native dimer to denatured monomer, the conformational stabilities, delta Gu (H2O), range from 10 to 27 kcal/mol, which is significantly greater than the conf...

  18. Atomic physics in strong fields

    International Nuclear Information System (INIS)

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

  19. Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections.

    Science.gov (United States)

    Zibordi-Besse, Larissa; Tereshchuk, Polina; Chaves, Anderson S; Da Silva, Juarez L F

    2016-06-23

    Transition-metal (TM) nanoparticles supported on oxides or carbon black have attracted much attention as potential catalysts for ethanol steam reforming reactions for hydrogen production. To improve the performance of nanocatalysts, a fundamental understanding of the interaction mechanism between water and ethanol with finite TM particles is required. In this article, we employed first-principles density functional theory with van der Waals (vdW) corrections to investigate the interaction of ethanol and water with TM13 clusters, where TM = Ni, Cu, Pd, Ag, Pt, and Au. We found that both water and ethanol bind via the anionic O atom to onefold TM sites, while at higher-energy structures, ethanol binds also via the H atom from the CH2 group to the TM sites, which can play an important role at real catalysts. The putative global minimum TM13 configurations are only slightly affected upon the adsorption of water or ethanol; however, for few systems, the compact higher-energy icosahedron structure changes its configuration upon ethanol or water adsorption. That is, those configurations are only shallow local minimums in the phase space. Except few deviations, we found similar trends for the magnitude of the adsorption energies of water and ethanol, that is, Ni13 > Pt13 > Pd13 and Cu13 > Au13 > Ag13, which is enhanced by the addition of the vdW correction (i.e., from 4% to 62%); however, the trend is the same. We found that the magnitude of the adsorption energy increases by shifting the center of gravity of the d-states toward the highest occupied molecular orbital. On the basis of the Mulliken and Hirshfeld charge analysis, as well as electron density differences, we identified the location of the charge redistribution and a tiny charge transfer (from 0.01 e to 0.19 e) from the molecules to the TM13 clusters. Our vibrational analysis indicates the red shifts in the OH modes upon binding of both water and ethanol molecules to the TM13 clusters, suggesting a weakening of

  20. Conformal invariance in supergravity

    International Nuclear Information System (INIS)

    In this thesis the author explains the role of conformal invariance in supergravity. He presents the complete structure of extended conformal supergravity for N <= 4. The outline of this work is as follows. In chapter 2 he briefly summarizes the essential properties of supersymmetry and supergravity and indicates the use of conformal invariance in supergravity. The idea that the introduction of additional symmetry transformations can make clear the structure of a field theory is not reserved to supergravity only. By means of some simple examples it is shown in chapter 3 how one can always introduce additional gauge transformations in a theory of massive vector fields. Moreover it is shown how the gauge invariant formulation sometimes explains the quantum mechanical properties of the theory. In chapter 4 the author defines the conformal transformations and summarizes their main properties. He explains how these conformal transformations can be used to analyse the structure of gravity. The supersymmetric extension of these results is discussed in chapter 5. Here he describes as an example how N=1 supergravity can be reformulated in a conformally-invariant way. He also shows that beyond N=1 the gauge fields of the superconformal symmetries do not constitute an off-shell field representation of extended conformal supergravity. Therefore, in chapter 6, a systematic method to construct the off-shell formulation of all extended conformal supergravity theories with N <= 4 is developed. As an example he uses this method to construct N=1 conformal supergravity. Finally, in chapter 7 N=4 conformal supergravity is discussed. (Auth.)

  1. Bill authorizing the ratification of the protocol amending the Protocol on transitional provisions annexed to the Treaty on European Union, to the Treaty on the Functioning of the European Union and to the Treaty establishing the European Atomic Energy Community

    International Nuclear Information System (INIS)

    After an indication of the European Parliament composition, this text describes the transitional provisions adopted as the Lisbon Treaty did not come into effect before the European elections held in June 2009. The document also provides the protocol text signed by the Members States and which amended the protocol on transitional provisions annexed to the Treaty on the European Union, to the Treaty on the Functioning of the European Union and to the Treaty establishing the European Atomic Energy Community. The last part of the document discusses the administrative and legal consequences of this protocol. It also recalls the history of the negotiations and indicates the present status of signatures and ratifications

  2. The 2P1/2 → 2P3/2 laser transition in atomic iodine and the problem of search for signals from extraterrestrial intelligence

    International Nuclear Information System (INIS)

    It is proposed to search for signals from extraterrestrial intelligence (ETI) at a wavelength of 1.315 μm of the laser 2P1/2 → 2P3/2 transition in the atomic iodine, which can be used for this purpose as the natural frequency reference. The search at this wavelength is promising because active quantum filters (AQFs) with the quantum sensitivity limit have been developed for this wavelength, which are capable of receiving laser signals, consisting of only a few photons, against the background of emission from a star under study. In addition, high-power iodine lasers emitting diffraction-limited radiation at 1.315 μm have been created, which highly developed ETI also can have. If a ETI sends in our direction a diffraction-limited 10-ns, 1-kJ laser pulse with the beam diameter of 10 m, a receiver with an AQF mounted on a ten-meter extra-atmospheric optical telescope can detect this signal at a distance of up to 300 light years, irrespective of the ETI position on the celestial sphere. The realisation of the projects for manufacturing optical telescopes of diameter 30 m will increase the research range up to 2700 light years. A weak absorption of the 1.315-μm radiation in the Earth atmosphere (the signal is attenuated by less than 20%) allows the search for ETI signals by using ground telescopes equipped with adaptive optical systems. (laser applications and other topics in quantum electronics)

  3. Conformal Symmetry and Unification

    CERN Document Server

    Pawlowski, M

    1998-01-01

    The Weyl-Weinberg-Salam model is presented. It is based on the local conformal gauge symmetry. The model identifies the Higgs scalar field in SM with the Penrose-Chernikov-Tagirov scalar field of the conformal theory of gravity. Higgs mechanism for generation of particle masses is replaced by the originated in Weyl's ideas conformal gauge scale fixing. Scalar field is no longer a dynamical field of the model and does not lead to quantum particle-like excitations that could be observed in HE experiments. Cosmological constant is naturally generated by the scalar quadric term. The model admits Weyl vector bosons that can mix with photon and weak bosons.

  4. Discovering conformational sub-states relevant to protein function.

    Directory of Open Access Journals (Sweden)

    Arvind Ramanathan

    Full Text Available BACKGROUND: Internal motions enable proteins to explore a range of conformations, even in the vicinity of native state. The role of conformational fluctuations in the designated function of a protein is widely debated. Emerging evidence suggests that sub-groups within the range of conformations (or sub-states contain properties that may be functionally relevant. However, low populations in these sub-states and the transient nature of conformational transitions between these sub-states present significant challenges for their identification and characterization. METHODS AND FINDINGS: To overcome these challenges we have developed a new computational technique, quasi-anharmonic analysis (QAA. QAA utilizes higher-order statistics of protein motions to identify sub-states in the conformational landscape. Further, the focus on anharmonicity allows identification of conformational fluctuations that enable transitions between sub-states. QAA applied to equilibrium simulations of human ubiquitin and T4 lysozyme reveals functionally relevant sub-states and protein motions involved in molecular recognition. In combination with a reaction pathway sampling method, QAA characterizes conformational sub-states associated with cis/trans peptidyl-prolyl isomerization catalyzed by the enzyme cyclophilin A. In these three proteins, QAA allows identification of conformational sub-states, with critical structural and dynamical features relevant to protein function. CONCLUSIONS: Overall, QAA provides a novel framework to intuitively understand the biophysical basis of conformational diversity and its relevance to protein function.

  5. Discovering conformational sub-states relevant to protein function

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal, Pratul K [ORNL; Ramanathan, Arvind [ORNL

    2011-01-01

    Internal motions enable proteins to explore a range of conformations, even in the vicinity of native state. The role of conformational fluctuations in the designated function of a protein is widely debated. Emerging evidence suggests that sub-groups within the range of conformations (or sub-states) contain properties that may be functionally relevant. However, low populations in these sub-states and the transient nature of conformational transitions between these sub-states present significant challenges for their identification and characterization. To overcome these challenges we have developed a new computational technique, quasi-anharmonic analysis (QAA). QAA utilizes higher-order statistics of protein motions to identify sub-states in the conformational landscape. Further, the focus on anharmonicity allows identification of conformational fluctuations that enable transitions between sub-states. QAA applied to equilibrium simulations of human ubiquitin and T4 lysozyme reveals functionally relevant sub-states and protein motions involved in molecular recognition. In combination with a reaction pathway sampling method, QAA characterizes conformational sub-states associated with cis/trans peptidyl-prolyl isomerization catalyzed by the enzyme cyclophilin A. In these three proteins, QAA allows identification of conformational sub-states, with critical structural and dynamical features relevant to protein function. Overall, QAA provides a novel framework to intuitively understand the biophysical basis of conformational diversity and its relevance to protein function.

  6. Conformal Invariant Teleparallel Cosmology

    CERN Document Server

    Momeni, Davood

    2014-01-01

    Teleparallel gravities revisited under conformal transformations. We find several kinds of the Lagrangians, all invariant under conformal transformation. Motivated by observational data,we investigate FRW cosmological solutions in the vacuum. To include the matter fields,we mention that we have few possibilities for our matter Lagrangian to respect the conformal symmetry. FRW equations,have been derived in terms of the effective energy and pressure components. In vacuum we find an exact solution for Hubble parameter which is compatible with the observational data but it is valid only in the range of $z\\ge 0.07$. Scalar torsion models in which we have the extra scalar field is examined under FRW spacetime. We introduce the potential term $\\frac{1}{4!}\\mu\\phi^4$ as the minimal self interaction with conformal symmetry.

  7. [Conformers of carnosine].

    Science.gov (United States)

    Kliuev, S A

    2006-01-01

    The geometric and energetic parameters of most stable conformations of carnosine were calculated by the semiempirical guantum-chemical method PM3. The carnosine-water-zinc (II) clusters were simulated. PMID:16909845

  8. Universal bosonic tetramers of dimer-atom-atom structure

    OpenAIRE

    Deltuva, A.

    2012-01-01

    Unstable four-boson states having an approximate dimer-atom-atom structure are studied using momentum-space integral equations for the four-particle transition operators. For a given Efimov trimer the universal properties of the lowest associated tetramer are determined. The impact of this tetramer on the atom-trimer and dimer-dimer collisions is analyzed. The reliability of the three-body dimer-atom-atom model is studied.

  9. Quantum conformal mechanics

    CERN Document Server

    Andrzejewski, K

    2015-01-01

    The quantum mechanics of one degree of freedom exhibiting the exact conformal SL(2,R) symmetry is presented. The starting point is the classification of the unitary irreducible representations of the SL(2,R) group (or, to some extent, its universal covering). The coordinate representation is defined as the basis diagonalizing the special conformal generator K. It is indicated how the resulting theory emerges from the canonical/geometric quantization of the Hamiltonian dynamics on the relevant coadjoint orbits.

  10. Quantum massive conformal gravity

    OpenAIRE

    Faria, F. F.

    2016-01-01

    We first find the linear approximation of the second plus fourth order derivative massive conformal gravity action. Then we reduce the linearized action to separated second order derivative terms, which allows us to quantize the theory by using the standard first order canonical quantization method. It is shown that quantum massive conformal gravity is renormalizable but has ghost states. A possible decoupling of these ghost states at high energies is discussed.

  11. Quantum massive conformal gravity

    Science.gov (United States)

    Faria, F. F.

    2016-04-01

    We first find the linear approximation of the second plus fourth order derivative massive conformal gravity action. Then we reduce the linearized action to separated second order derivative terms, which allows us to quantize the theory by using the standard first order canonical quantization method. It is shown that quantum massive conformal gravity is renormalizable but has ghost states. A possible decoupling of these ghost states at high energies is discussed.

  12. Quantum massive conformal gravity

    International Nuclear Information System (INIS)

    We first find the linear approximation of the second plus fourth order derivative massive conformal gravity action. Then we reduce the linearized action to separated second order derivative terms, which allows us to quantize the theory by using the standard first order canonical quantization method. It is shown that quantum massive conformal gravity is renormalizable but has ghost states. A possible decoupling of these ghost states at high energies is discussed. (orig.)

  13. Delineating the conformal window

    DEFF Research Database (Denmark)

    Frandsen, Mads Toudal; Pickup, Thomas; Teper, Michael

    We identify and characterise the conformal window in gauge theories relevant for beyond the standard model building, e.g. Technicolour, using the criteria of metric confinement and causal analytic couplings, which are known to be consistent with the phase diagram of supersymmetric QCD from Seiberg...... duality. Using these criteria we find perturbation theory to be consistent throughout the predicted conformal window for several of these gauge theories and we discuss recent lattice results in the light of our findings....

  14. Inhibitory Effect of Curcumin on Metal Ions-induced Conformational Transition of Silk Fibroin and Its Mechanism%姜黄素抑制金属离子诱导的丝素蛋白构象转变及其作用机理

    Institute of Scientific and Technical Information of China (English)

    章月虹; 江腾; 赵学舟; 周平

    2013-01-01

    以丝素蛋白(SF)为神经退行性疾病相关蛋白的模型蛋白,分析了姜黄素(Curcumin)对Zn(Ⅱ)和Cu(Ⅱ)离子诱导的丝素蛋白构象转变的干预作用及其作用机理,试图探讨姜黄素在神经退行性疾病中的预防与治疗作用.结果表明,姜黄素可通过与Cu(Ⅱ)和Zn(Ⅱ)离子络合,干预金属离子诱导的丝素蛋白构象转变,并且所形成的络合物Cu(Ⅱ)-Curcumin可抑制丝素蛋白的构象转变,但是Zn(Ⅱ)-Curcumin络合物不具有这种能力.因此,基于姜黄素对于金属离子诱导的丝素蛋白构象转变具有良好的干预作用,可以将姜黄素作为神经退行性疾病预防和治疗的潜在候选药物.%The inhibitory effect of curcumin on the Cu ( II ) and Zn ( Ⅱ) -induced conformation transition of silk fibroin(SF) as a model protein of neurodegenerative diseases, was investigated for aiming at investigating the potency of curcumin in the prevention and treatment of neurodegenerative diseases. The results indicate that curcumin can inhibit Cu ( II ) and Zn ( II ) -induced conformational transition of SF through chelating Cu ( II ) and Zn ( II ), meanwhile, Cu ( Ⅱ ) -curcumin complex also has ability to inhibit the conformation transition of SF, but Zn ( II ) -curcumin complex does not. Therefore, based on those results about the .effective interference of curcumin on Cu ( II ) and Zn ( Ⅱ ) -induced conformation transition of SF, curcumin could be suggested as a potential agent for the prevention and treatment of neurodegenerative diseases.

  15. An automated efficient conformation search of L-serine by the scaled hypersphere search method

    Science.gov (United States)

    Kishimoto, Naoki; Harayama, Manami; Ohno, Koichi

    2016-05-01

    Stable conformers of L-serine were automatically explored by applications of the scaled hypersphere search (SHS) method to equilibrium structures maintaining the chemical bond skeletons of serine. Energy barriers for conformational changes of L-serine were estimated from the heights of obtained transition structures. Zero-point-corrected electronic energies and Gibbs free energies of the 24 lowest energy conformers and 21 transition structures were calculated at 100, 298, and 400 K by a composite quantum chemistry method (Gaussian-4). Relative populations of 24 conformers including nine new conformers were calculated from the Gibbs energies assuming thermal equilibrium.

  16. Excitonic splitting and vibronic coupling in 1,2-diphenoxyethane: Conformation-specific effects in the weak coupling limit

    Science.gov (United States)

    Buchanan, Evan G.; Walsh, Patrick S.; Plusquellic, David F.; Zwier, Timothy S.

    2013-05-01

    C atom in one of the rings is sufficient to localize the electronic excitation in one or the other ring. Dispersed fluorescence (DFL) spectra are used to provide assignments for all vibronic structure in the first 200 cm-1of both conformers. In the tgt conformer, both "a" and "b" symmetry fundamentals are observed, consistent with extensive vibronic coupling between the two dipole-allowed, nearly degenerate excited states. In the ttt conformer, the lowest frequency vibronic transition located 46 cm-1 above the Bu origin is assigned to a bu fundamental (labeled bar R) built off the dipole-forbidden Ag state origin. The DFL spectrum of the Ag(bar R^1) level contains strong transitions to v″(bar R) = 0, 1, and 2, seemingly at odds with vibronic coupling models. Studies of the DFL spectrum of this band as a function of distance from the nozzle reveal that much of the intensity in v″ = 1 arises from collisions of DPOE while in the excited state Ag(vb' = 1) level with He, producing Bu(bar R = 1) levels with large collision cross section. The remaining intensity in the fundamental at large x/D is ascribed to emission from the 13C isotopomer, for which this emission is dipole-allowed.

  17. Transports in non-conformal holographic fluids

    CERN Document Server

    Kulkarni, Shailesh; Oh, Jae-Hyuk; Park, Chanyong; Roychowdhury, Raju

    2012-01-01

    We have considered non-conformal fluid dynamics whose gravity dual is a certain Einstein dilaton system with Liouville type dilaton potential, characterized by an intrinsic parameter $\\eta$. We have discussed the Hawking-Page transition in this framework using hard-wall model and it turns out that the critical temperature of the Hawking-Page transition encapsulates a non-trivial dependence on $\\eta$. We also obtained transport coefficients such as AC conductivity, shear viscosity and diffusion constant in the hydrodynamic limit, which show non-trivial $\\eta$ dependent deviations from those in conformal fluids, although the ratio of the shear viscosity to entropy density is found to saturate the universal bound. Some of the retarded correlators are also computed in the high frequency limit for case study.

  18. Microchip-Based Trapped-Atom Clocks

    OpenAIRE

    Vuletic, Vladan; Leroux, Ian D.; Schleier-Smith, Monika H.

    2011-01-01

    This is a chapter of a recently published book entitled Atom Chips, edited by Jakob Reichel and Vladan Vuletic. The contents of this chapter include: Basic Principles; Atomic-Fountain versus Trapped-Atom Clocks; Optical-Transition Clocks versus Microwave Clocks; Clocks with Magnetically Trapped Atoms--Fundamental Limits and Experimental Demonstrations; Readout in Trapped-Atom Clocks; and Spin Squeezing.

  19. Excited atoms. Vozbuzhdennye atomy

    Energy Technology Data Exchange (ETDEWEB)

    Smirnov, B.M.

    1982-01-01

    An examination is made of the properties of excited atoms and molecules, the processes of their formation in a gas and plasma, and the diffusion of excited atoms in a gas. A presentation is made of the processes in which excited and metastable atoms and molecules in a gas are destroyed upon collision with electrons, atoms, and molecules. A study is made of the relaxation of excited states during collisions - excitation transfer, depolarization, transitions between fine structure states, etc. Information is given on ionization that includes the participation of excited atoms - the Penning process, associative ionization. An examination is made of highly excited states of atoms and the processes that take place during their participation. The book is intended for personnel in the area of physics and chemistry of plasma, atomic and molecular physics, chemical physics as well as in allied areas of physics. 1280 references, 52 figures, 76 tables.

  20. Comment on "Conformally flat stationary axisymmetric metrics"

    CERN Document Server

    Barnes, A; Senovilla, José MM

    2003-01-01

    Garcia and Campuzano claim to have found a previously overlooked family of stationary and axisymmetric conformally flat spacetimes, contradicting an old theorem of Collinson. In both these papers it is tacitly assumed that the isometry group is orthogonally transitive. Under the same assumption, we point out here that Collinson's result still holds if one demands the existence of an axis of symmetry on which the axial Killing vector vanishes. On the other hand if the assumption of orthogonal transitivity is dropped, a wider class of metrics is allowed and it is possible to find explicit counterexamples to Collinson's result.

  1. Killing tensors and conformal Killing tensors from conformal Killing vectors

    International Nuclear Information System (INIS)

    Koutras has proposed some methods to construct reducible proper conformal Killing tensors and Killing tensors (which are, in general, irreducible) when a pair of orthogonal conformal Killing vectors exist in a given space. We give the completely general result demonstrating that this severe restriction of orthogonality is unnecessary. In addition, we correct and extend some results concerning Killing tensors constructed from a single conformal Killing vector. A number of examples demonstrate that it is possible to construct a much larger class of reducible proper conformal Killing tensors and Killing tensors than permitted by the Koutras algorithms. In particular, by showing that all conformal Killing tensors are reducible in conformally flat spaces, we have a method of constructing all conformal Killing tensors, and hence all the Killing tensors (which will in general be irreducible) of conformally flat spaces using their conformal Killing vectors

  2. Charged conformal Killing spinors

    International Nuclear Information System (INIS)

    We study the twistor equation on pseudo-Riemannian Spinc-manifolds whose solutions we call charged conformal Killing spinors (CCKSs). We derive several integrability conditions for the existence of CCKS and study their relations to spinor bilinears. A construction principle for Lorentzian manifolds admitting CCKS with nontrivial charge starting from CR-geometry is presented. We obtain a partial classification result in the Lorentzian case under the additional assumption that the associated Dirac current is normal conformal and complete the classification of manifolds admitting CCKS in all dimensions and signatures ≤5 which has recently been initiated in the study of supersymmetric field theories on curved space

  3. Dimer-atom-atom recombination in the universal four-boson system

    OpenAIRE

    Deltuva, A.

    2012-01-01

    The dimer-atom-atom recombination process in the system of four identical bosons with resonant interactions is studied. The description uses the exact Alt, Grassberger and Sandhas equations for the four-particle transition operators that are solved in the momentum-space framework. The dimer-dimer and atom-trimer channel contributions to the ultracold dimer-atom-atom recombination rate are calculated. The dimer-atom-atom recombination rate greatly exceeds the three-atom recombination rate.

  4. Molecular Processes Studied at a Single-Molecule Level Using DNA Origami Nanostructures and Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Ilko Bald

    2014-09-01

    Full Text Available DNA origami nanostructures allow for the arrangement of different functionalities such as proteins, specific DNA structures, nanoparticles, and various chemical modifications with unprecedented precision. The arranged functional entities can be visualized by atomic force microscopy (AFM which enables the study of molecular processes at a single-molecular level. Examples comprise the investigation of chemical reactions, electron-induced bond breaking, enzymatic binding and cleavage events, and conformational transitions in DNA. In this paper, we provide an overview of the advances achieved in the field of single-molecule investigations by applying atomic force microscopy to functionalized DNA origami substrates.

  5. Nuclear physics: Elusive transition spotted in thorium

    Science.gov (United States)

    Safronova, Marianna

    2016-05-01

    The highly precise atomic clocks used in science and technology are based on electronic transitions in atoms. The discovery of a nuclear transition in thorium-229 raises hopes of making nuclear clocks a reality. See Article p.47

  6. Detection of chloride in reinforced concrete using a dualpulsed laser-induced breakdown spectrometer system: comparative study of the atomic transition lines of Cl I at 594.85 and 837.59 nm.

    Science.gov (United States)

    Gondal, Mohammed Ashraf; Dastageer, Mohamed Abdulkader; Maslehuddin, Mohammed; Alnehmi, Abdul Jabar; Al-Amoudi, Omar Saeed Baghabra

    2011-07-10

    The presence of chloride in reinforced concrete can cause severe damage to the strength and durability of buildings and bridges. The detection of chloride in concrete structures at early stages of the corrosion buildup process is, therefore, very important. However, detection of chlorine in trace amounts in concrete is not a simple matter. A dual-pulsed laser-induced breakdown spectrometer (LIBS) has been developed at our laboratory for the detection of chloride contents in reinforced concrete by using two atomic transition lines of neutral chlorine (Cl I) at 594.8 and 837.5 nm. A calibration curve was also established by using standard samples containing chloride in known concentration in the concrete. Our dual-pulsed LIBS system demonstrated a substantial improvement in the signal level at both wavelengths (594.8 and 837.5 nm). However, the new atomic transition line at 594.8 nm shows a significant improvement compared to the line at 837.5 nm in spite of the fact that the relative intensity of the former is 0.1% of the latter. This weak signal level of the 837.5 nm transition line of chlorine can be attributed to some kind of self-absorption process taking place in the case of the concrete sample. PMID:21743558

  7. Extende conformal field theories

    Energy Technology Data Exchange (ETDEWEB)

    Taormina, A. (Chicago Univ., IL (USA). Enrico Fermi Inst.)

    1990-08-01

    Some extended conformal field theories are briefly reviewed. They illustrate how non minimal models of the Virasoro algebra (c{ge}1) can become minimal with respect to a larger algebra. The accent is put on N-extended superconformal algebras, which are relevant in superstring compactification. (orig.).

  8. Extended conformal field theories

    Science.gov (United States)

    Taormina, Anne

    1990-08-01

    Some extended conformal field theories are briefly reviewed. They illustrate how non minimal models of the Virasoro algebra (c≥1) can become minimal with respect to a larger algebra. The accent is put on N-extended superconformal algebras, which are relevant in superstring compactification.

  9. Conformal special relativity

    International Nuclear Information System (INIS)

    It is shown that the information loss/recovery theorem based on the ADS/CFT correspondence is not consistent with the stability of the Schwarzschild or Reissner-Nordstrom black holes. Nonetheless, the conformal invariance of Yang-Mills theory points to new relativity principle compatible with quantum unitarity near those black holes

  10. Digital library conformance checklist

    OpenAIRE

    Ross, Seamus; CASTELLI, Donatella; Ioannidis, Yannis; Vullo, Giuseppina; Innocenti, Perla; Candela, Leonardo; Nika, Ana; El Raheb, Katerina; Katifori, Akrivi

    2011-01-01

    This booklet is abstracted and abridged from "The Digital Library Reference Model"- D3.2 DL.org Project Deliverable. The check list is designed to verify whether or not a digital library conforms to the Digital Library Reference Model.

  11. Galilean Conformal and Superconformal Symmetries

    CERN Document Server

    ,

    2011-01-01

    Firstly we discuss briefly three different algebras named as nonrelativistic (NR) conformal: Schroedinger, Galilean conformal and infinite algebra of local NR conformal isometries. Further we shall consider in some detail Galilean conformal algebra (GCA) obtained in the limit c equal to infinity from relativistic conformal algebra O(d+1,2) (d - number of space dimensions). Two different contraction limits providing GCA and some recently considered realizations will be briefly discussed. Finally by considering NR contraction of D=4 superconformal algebra the Galilei conformal superalgebra (GCSA) is obtained, in the formulation using complex Weyl supercharges.

  12. Conformal Relativity versus Brans–Dicke and Superstring Theories

    Directory of Open Access Journals (Sweden)

    David B. Blaschke

    2012-10-01

    Full Text Available We show how conformal relativity is related to Brans–Dicke theory and to low-energy-effective superstring theory. Conformal relativity or the Hoyle–Narlikar theory is invariant with respect to conformal transformations of the metric. We show that the conformal relativity action is equivalent to the transformed Brans–Dicke action for ω = -3/2 (which is the border between standard scalar field and ghost in contrast to the reduced (graviton-dilaton low-energy-effective superstring action which corresponds to the Brans–Dicke action with ω = -1. We show that like in ekpyrotic/cyclic models, the transition through the singularity in conformal cosmology in the string frame takes place in the weak coupling regime. We also find interesting self-duality and duality relations for the graviton-dilaton actions.

  13. Atomic data from the Iron project. XIII. Electron excitation rates and emissivity ratios for forbidden transitions in NI II and Fe II.

    Science.gov (United States)

    Bautista, M. A.; Pradhan, A. K.

    1996-02-01

    Electron impact excitation rates and emissivity line ratios are reported for Optical and IR transitions in Ni II and Fe II arising from low-lying even parity levels. A total of 7 LS terms were included for Ni II, which result in 17 fine structure levels and 136 transitions. Coupling effects and resonance structures considered in the present calculations result in significant differences with the earlier distorted wave calculations by Nussbaumer & Storey (1982), although a reasonable agreement is found for the line diagnostics of some strong transitions in Ni II. Whereas an extensive set of collisional data has been presented earlier by Zhang & Pradhan for Fe II in the Iron Project series, in this paper we report collision strengths for some transitions missing from their dataset using an improved eigenfunction expansion for Fe II which includes the lowest 18 LS terms giving 52 fine structure levels and 1326 transitions. The present dataset provides a useful check on several forbidden transitions in Fe II and essentially confirms the diagnostics derived from the earlier work. The present calculations were carried out on the massively parallel processor Cray T3D with a parallelized version of the Iron Project R-matrix codes; to our knowledge these are the first such calculations.

  14. Logarithmic conformal field theory

    Science.gov (United States)

    Gainutdinov, Azat; Ridout, David; Runkel, Ingo

    2013-12-01

    Conformal field theory (CFT) has proven to be one of the richest and deepest subjects of modern theoretical and mathematical physics research, especially as regards statistical mechanics and string theory. It has also stimulated an enormous amount of activity in mathematics, shaping and building bridges between seemingly disparate fields through the study of vertex operator algebras, a (partial) axiomatisation of a chiral CFT. One can add to this that the successes of CFT, particularly when applied to statistical lattice models, have also served as an inspiration for mathematicians to develop entirely new fields: the Schramm-Loewner evolution and Smirnov's discrete complex analysis being notable examples. When the energy operator fails to be diagonalisable on the quantum state space, the CFT is said to be logarithmic. Consequently, a logarithmic CFT is one whose quantum space of states is constructed from a collection of representations which includes reducible but indecomposable ones. This qualifier arises because of the consequence that certain correlation functions will possess logarithmic singularities, something that contrasts with the familiar case of power law singularities. While such logarithmic singularities and reducible representations were noted by Rozansky and Saleur in their study of the U (1|1) Wess-Zumino-Witten model in 1992, the link between the non-diagonalisability of the energy operator and logarithmic singularities in correlators is usually ascribed to Gurarie's 1993 article (his paper also contains the first usage of the term 'logarithmic conformal field theory'). The class of CFTs that were under control at this time was quite small. In particular, an enormous amount of work from the statistical mechanics and string theory communities had produced a fairly detailed understanding of the (so-called) rational CFTs. However, physicists from both camps were well aware that applications from many diverse fields required significantly more

  15. Conformal vector fields in symmetric and conformal symmetric spaces

    Directory of Open Access Journals (Sweden)

    Ramesh Sharma

    1989-03-01

    Full Text Available Consequences of the existence of conformal vector fields in (locally symmetric and conformal symmetric spaces, have been obtained. An attempt has been made for a physical interpretation of the consequences in the framework of general relativity.

  16. Instability of human societies as a result of conformity

    OpenAIRE

    Efros, A. L.; P. Désesquelles

    2005-01-01

    We introduce a new model that mimics the strong and sudden effects induced by conformity in tightly interacting human societies. Such effects range from mere crowd phenomena to dramatic political turmoil. The model is a modified version of the Ising Hamiltonian. We have studied the properties of this Hamiltonian using both a Metropolis simulation and analytical derivations. Our study shows that increasing the value of the conformity parameter, results in a first order phase transition. As a r...

  17. Atomic physics and non-equilibrium plasmas

    International Nuclear Information System (INIS)

    Three lectures comprise the report. The lecture, Atomic Structure, is primarily theoretical and covers four topics: (1) Non-relativistic one-electron atom, (2) Relativistic one-electron atom, (3) Non-relativistic many-electron atom, and (4) Relativistic many-electron atom. The lecture, Radiative and Collisional Transitions, considers the problem of transitions between atomic states caused by interactions with radiation or other particles. The lecture, Ionization Balance: Spectral Line Shapes, discusses collisional and radiative transitions when ionization and recombination processes are included. 24 figs., 11 tabs

  18. Atomic physics and non-equilibrium plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Weisheit, J.C.

    1986-04-25

    Three lectures comprise the report. The lecture, Atomic Structure, is primarily theoretical and covers four topics: (1) Non-relativistic one-electron atom, (2) Relativistic one-electron atom, (3) Non-relativistic many-electron atom, and (4) Relativistic many-electron atom. The lecture, Radiative and Collisional Transitions, considers the problem of transitions between atomic states caused by interactions with radiation or other particles. The lecture, Ionization Balance: Spectral Line Shapes, discusses collisional and radiative transitions when ionization and recombination processes are included. 24 figs., 11 tabs.

  19. A Conformal Extension Theorem based on Null Conformal Geodesics

    CERN Document Server

    Lübbe, Christian

    2008-01-01

    In this article we describe the formulation of null geodesics as null conformal geodesics and their description in the tractor formalism. A conformal extension theorem through an isotropic singularity is proven by requiring the boundedness of the tractor curvature and its derivatives to sufficient order along a congruence of null conformal geodesic. This article extends earlier work by Tod and Luebbe.

  20. Thermodynamic principles for the engineering of pH-driven conformational switches and acid insensitive proteins

    OpenAIRE

    Bell-Upp, Peregrine; Robinson, Aaron C.; Whitten, Steven; Wheeler, Erika L.; Lin, Janine; Stites, Wesley E.; García-Moreno E., Bertrand

    2011-01-01

    The general thermodynamic principles behind pH driven conformational transitions of biological macromolecules are well understood. What is less obvious is how they can be used to engineer pH switches in proteins. The acid unfolding of staphylococcal nuclease (SNase) was used to illustrate different factors that can affect pH-driven conformational transitions. Acid unfolding is a structural transition driven by preferential H+ binding to the acid unfolded state (U) over the native (N) state of...