WorldWideScience

Sample records for transition state structures

  1. Growth, economic development and structural transition in small vulnerable states

    OpenAIRE

    Read, Robert

    2001-01-01

    This paper reviews the critical theoretical and policy issues relating to growth, economic development and structural transition in small states. The paper discusses alternative perspectives on small size and highlights the salient characteristics which give rise to their economic sub-optimality. The theoretical and empirical relationship between size and growth is reviewed, including recent inferences relating to structural transition and comparative advantage in small states. This discussio...

  2. Transition-state structures for enzymatic and alkaline phosphotriester hydrolysis

    International Nuclear Information System (INIS)

    Caldwell, S.R.; Raushel, F.M.; Weiss, P.M.; Cleland, W.W.

    1991-01-01

    The primary and secondary 18 O isotope effects for the alkaline (KOH) and enzymatic (phosphotriesterase) hydrolysis of two phosphotriesters, O,O-diethyl p-nitrophenyl phosphate (I) and O,O-diethyl O-(4-carbamoylphenyl) phosphate (II), are consistent with an associative mechanism with significant changes in bond order to both the phosphoryl and phenolic leaving group oxygens in the transition state. The synthesis of [ 15 N, phosphoryl- 18 O]-,[ 15 N, phenolic- 18 O]-, and [ 15 N]-O,O-diethyl p-nitrophenyl phosphate and O,O-diethyl O-(4-carbamoylphenyl)phosphate is described. The primary and secondary 18 O isotope effects for the alkaline hydrolysis of compound I are 1.0060 and 1.0063 ± 0.0001, whereas for compound II they are 1.027±0.002 and 1.025 ± 0.002, respectively. These isotope effects are consistent with the rate-limiting addition of hydroxide and provide evidence for a S N 2-like transition state with the absence of a stable phosphorane intermediate. For the enzymatic hydrolysis of compound I, the primary and secondary 18 O isotope effects are very small, 1.0020 and 1.0021±0.0004, respectively, and indicate that the chemical step in the enzymatic mechanism is not rate-limiting. The 18 O isotope effects for the enzymatic hydrolysis of compound II are 1.036±0.001 and 1.0181±0.0007, respectively, and are comparable in magnitude to the isotope effects for alkaline hydrolysis, suggesting that the chemical step is rate-limiting. The relative magnitude of the primary 18 O isotope effects for the alkaline and enzymatic hydrolysis of compound II reflect a transition state that is more progressed for the enzymatic reaction

  3. Evidence from n=2 fine structure transitions for the production of fast excited state positronium

    International Nuclear Information System (INIS)

    Ley, R.; Niebling, K.D.; Schwarz, R.; Werth, G.

    1990-01-01

    Fine structure transitions in the first excited state of positronium (Ps) have been measured using 'Backscatter Ps' production on a Mo surface by observation of a change in the emitted Lyman-α intensity under resonant microwave irradiation. Production, fine structure transitions and Lyman-α decay of the Ps atoms took place inside a waveguide designed to transmit the microwave frequencies of 8.6, 13.0 and 18.5 GHz for the transitions from the 2 3 S 1 state to the 2 3 P J , J=2, 1, 0, states, respectively. In the presence of a magnetic field, all transitions observed show a shift to higher frequencies, compared with earlier calculations and measurements in zero magnetic field. The deviations exceed the expected Zeeman shift significantly but may be explained by assuming a motional Stark effect for Ps with kinetic energies of several eV. (author)

  4. Structural Operational Semantics for Continuous State Stochastic Transition Systems

    DEFF Research Database (Denmark)

    Bacci, Giorgio; Miculan, Marino

    2015-01-01

    In this paper we show how to model syntax and semantics of stochastic processes with continuous states, respectively as algebras and coalgebras of suitable endofunctors over the category of measurable spaces Meas. Moreover, we present an SOS-like rule format, called MGSOS , representing abstract ...

  5. Structural transition, subgap states, and carrier transport in anion-engineered zinc oxynitride nanocrystalline films

    International Nuclear Information System (INIS)

    Xian, Fenglin; Ye, Jiandong; Gu, Shulin; Tan, Hark Hoe; Jagadish, Chennupati

    2016-01-01

    In this work, anion alloying is engineered in ZnON nanocrystalline films, and the resultant evolution of the structural transition, subgap states, and carrier transport is investigated. A broad distribution of sub-gap states above the valence band maximum is introduced by nitrogen due to the hybridization of N 2p and O 2p orbitals. The phase transition from partially amorphous states to full crystallinity occurs above a characteristic growth temperature of 100 °C, and the localized states are suppressed greatly due to the reduction of nitrogen composition. The electronic properties are dominated by grain boundary scattering and electron transport across boundary barriers through thermal activation at band edge states at high temperatures. The conductivity below 130 K exhibits a weak temperature dependence, which is a signature of variable-range hopping conduction between localized states introduced by nitrogen incorporation.

  6. Structural transition, subgap states, and carrier transport in anion-engineered zinc oxynitride nanocrystalline films

    Energy Technology Data Exchange (ETDEWEB)

    Xian, Fenglin [School of Physics and Optoelectronic Engineering, Nanjing University of Information Science and Technology, Nanjing 210044 (China); Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra 2601 (Australia); Ye, Jiandong, E-mail: yejd@nju.edu.cn [Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra 2601 (Australia); School of Electronics Science and Engineering, Nanjing University, Nanjing 210093 (China); Gu, Shulin [School of Electronics Science and Engineering, Nanjing University, Nanjing 210093 (China); Tan, Hark Hoe; Jagadish, Chennupati [Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra 2601 (Australia)

    2016-07-11

    In this work, anion alloying is engineered in ZnON nanocrystalline films, and the resultant evolution of the structural transition, subgap states, and carrier transport is investigated. A broad distribution of sub-gap states above the valence band maximum is introduced by nitrogen due to the hybridization of N 2p and O 2p orbitals. The phase transition from partially amorphous states to full crystallinity occurs above a characteristic growth temperature of 100 °C, and the localized states are suppressed greatly due to the reduction of nitrogen composition. The electronic properties are dominated by grain boundary scattering and electron transport across boundary barriers through thermal activation at band edge states at high temperatures. The conductivity below 130 K exhibits a weak temperature dependence, which is a signature of variable-range hopping conduction between localized states introduced by nitrogen incorporation.

  7. Structure of transition nuclei states in fermion dynamic-symmetry model

    International Nuclear Information System (INIS)

    Baktybaev, K.; Kojlyk, N.O.; Romankulov, K.

    2007-01-01

    In the paper collective structures of osmium heavy isotopes nucleons are studied. Results of diagonalization of SO(6) symmetric Hamiltonian of fermion-dynamical symmetry-model are comparing with results of other phenomenological methods such as Bohr-Mottelson model and interacting bosons model. For heavy osmium isotopes not only collective excitations spectral bands but also for probability of E2-electromagnet transition are which are compared with existing experimental data. It is revealed, that complexity of state structure for examined nuclei is related with competition and interweaving of rotation and vibration states and also more complicated states of γ instable nature

  8. Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution.

    Science.gov (United States)

    Goli, Mohammad; Shahbazian, Shant

    2016-02-12

    Isotope substitutions are usually conceived to play a marginal role on the structure and bonding pattern of molecules. However, a recent study [Angew. Chem. Int. Ed. 2014, 53, 13706-13709; Angew. Chem. 2014, 126, 13925-13929] further demonstrates that upon replacing a proton with a positively charged muon, as the lightest radioisotope of hydrogen, radical changes in the nature of the structure and bonding of certain species may take place. The present report is a primary attempt to introduce another example of structural transformation on the basis of the malonaldehyde system. Accordingly, upon replacing the proton between the two oxygen atoms of malonaldehyde with the positively charged muon a serious structural transformation is observed. By using the ab initio nuclear-electronic orbital non-Born-Oppenheimer procedure, the nuclear configuration of the muon-substituted species is derived. The resulting nuclear configuration is much more similar to the transition state of the proton transfer in malonaldehyde rather than to the stable configuration of malonaldehyde. The comparison of the "atoms in molecules" (AIM) structure of the muon-substituted malonaldehyde and the AIM structure of the stable and the transition-state configurations of malonaldehyde also unequivocally demonstrates substantial similarities of the muon-substituted malonaldehyde to the transition state. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. A structural analysis of the A5/1 state transition graph

    Directory of Open Access Journals (Sweden)

    Andreas Beckmann

    2012-10-01

    Full Text Available We describe efficient algorithms to analyze the cycle structure of the graph induced by the state transition function of the A5/1 stream cipher used in GSM mobile phones and report on the results of the implementation. The analysis is performed in five steps utilizing HPC clusters, GPGPU and external memory computation. A great reduction of this huge state transition graph of 2^64 nodes is achieved by focusing on special nodes in the first step and removing leaf nodes that can be detected with limited effort in the second step. This step does not break the overall structure of the graph and keeps at least one node on every cycle. In the third step the nodes of the reduced graph are connected by weighted edges. Since the number of nodes is still huge an efficient bitslice approach is presented that is implemented with NVIDIA's CUDA framework and executed on several GPUs concurrently. An external memory algorithm based on the STXXL library and its parallel pipelining feature further reduces the graph in the fourth step. The result is a graph containing only cycles that can be further analyzed in internal memory to count the number and size of the cycles. This full analysis which previously would take months can now be completed within a few days and allows to present structural results for the full graph for the first time. The structure of the A5/1 graph deviates notably from the theoretical results for random mappings.

  10. Recycling nicotinamide. The transition-state structure of human nicotinamide phosphoribosyltransferase

    Science.gov (United States)

    Burgos, Emmanuel S.; Vetticatt, Mathew J.; Schramm, Vern L.

    2013-01-01

    Human nicotinamide phosphoribosyltransferase (NAMPT) replenishes the NAD pool and controls the activities of sirtuins (SIRT), mono- and poly-(ADP-ribose) polymerases (PARP) and NAD nucleosidase (CD38). The nature of the enzymatic transition-state (TS) is central to understanding the function of NAMPT. We determined the TS structure for pyrophosphorolysis of nicotinamide mononucleotide (NMN) by kinetic isotope effects (KIEs). With the natural substrates, NMN and pyrophosphate (PPi), the intrinsic KIEs of [1′-14C], [1-15N], [1′-3H] and [2′-3H] are 1.047, 1.029, 1.154 and 1.093, respectively. A unique quantum computational approach was used for TS analysis that included structural elements of the catalytic site. Without constraints (e.g. imposed torsion angles), the theoretical and experimental data are in good agreement. The quantum-mechanical calculations incorporated a crucial catalytic site residue (D313), two magnesium atoms and coordinated water molecules. The transition state model predicts primary 14C, α-secondary 3H, β-secondary 3H and primary 15N KIE close to the experimental values. The analysis reveals significant ribocation character at the TS. The attacking PPi nucleophile is weakly interacting (rC-O = 2.60 Å) and the N-ribosidic C1′-N bond is highly elongated at the TS (rC-N = 2.35 Å), consistent with an ANDN mechanism. Together with the crystal structure of the NMN•PPi•Mg2•enzyme complex, the reaction coordinate is defined. The enzyme holds the nucleophile and leaving group in relatively fixed positions to create a reaction coordinate with C1′-anomeric migration from nicotinamide to the PPi. The transition state is reached by a 0.85 Å migration of C1′. PMID:23373462

  11. Structural analysis of silanediols as transition-state-analogue inhibitors of the benchmark metalloprotease thermolysin.

    Science.gov (United States)

    Juers, Douglas H; Kim, Jaeseung; Matthews, Brian W; Sieburth, Scott McN

    2005-12-20

    Dialkylsilanediols have been found to be an effective functional group for the design of active-site-directed protease inhibitors, including aspartic (HIV protease) and metallo (ACE and thermolysin) proteases. The use of silanediols is predicated on its resemblance to the hydrated carbonyl transition-state structure of amide hydrolysis. This concept has been tested by replacing the presumed tetrahedral carbon of a thermolysin substrate with a silanediol group, resulting in an inhibitor with an inhibition constant K(i) = 40 nM. The structure of the silanediol bound to the active site of thermolysin was found to have a conformation very similar to that of a corresponding phosphonamidate inhibitor (K(i) = 10 nM). In both cases, a single oxygen is within bonding distance to the active-site zinc ion, mimicking the presumed tetrahedral transition state. There are binding differences that appear to be related to the presence or absence of protons on the oxygens attached to the silicon or phosphorus. This is the first crystal structure of an organosilane bound to the active site of a protease.

  12. Status of Credentialing Structures Related to Secondary Transition: A State-Level Policy Analysis

    Science.gov (United States)

    Simonsen, Monica L.; Novak, Jeanne A.; Mazzotti, Valerie L.

    2018-01-01

    To understand the current status of transition-related credentialing systems in driving personnel preparation, it is necessary to identify which state education and rehabilitation services agencies are currently providing certification and licensure in the area of secondary transition. The purpose of this study was to examine the current state of…

  13. Efficient Sampling of the Structure of Crypto Generators' State Transition Graphs

    Science.gov (United States)

    Keller, Jörg

    Cryptographic generators, e.g. stream cipher generators like the A5/1 used in GSM networks or pseudo-random number generators, are widely used in cryptographic network protocols. Basically, they are finite state machines with deterministic transition functions. Their state transition graphs typically cannot be analyzed analytically, nor can they be explored completely because of their size which typically is at least n = 264. Yet, their structure, i.e. number and sizes of weakly connected components, is of interest because a structure deviating significantly from expected values for random graphs may form a distinguishing attack that indicates a weakness or backdoor. By sampling, one randomly chooses k nodes, derives their distribution onto connected components by graph exploration, and extrapolates these results to the complete graph. In known algorithms, the computational cost to determine the component for one randomly chosen node is up to O(√n), which severely restricts the sample size k. We present an algorithm where the computational cost to find the connected component for one randomly chosen node is O(1), so that a much larger sample size k can be analyzed in a given time. We report on the performance of a prototype implementation, and about preliminary analysis for several generators.

  14. Variational transition state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.

    1986-01-01

    This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

  15. Ensemble of Transition State Structures for the Cis-Trans Isomerization of N-Methylacetamide

    Energy Technology Data Exchange (ETDEWEB)

    Mantz, Yves A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Branduardi, Davide [Italian Inst. of Technology, Genoa (Italy); Bussi, Giovanni [Univ. of Modena and Reggio Emilia and INFM-CNR (Italy); Parrinello, Michele [ETH Zurich, Lugano (Switzerland). Dept. of Chemistry and Applied Biosciences

    2009-09-17

    The cis-trans isomerization of N-methylacetamide (NMA), a model peptidic fragment, is studied theoretically in vacuo and in explicit water solvent at 300 K using the metadynamics technique. The computed cis-trans free energy difference is very similar for NMA(g) and NMA(aq), in agreement with experimental measurements of population ratios and theoretical studies at 0 K. By exploiting the flexibility in the definition of a pair of recently introduced collective variables (Branduardi, D.; Gervasio, F. L.; Parrinello, M. J. Chem. Phys. 2007, 126, 054103), an ensemble of transition state structures is generated at finite temperature for both NMA(g) and NMA(aq), as verified by computing committor distribution functions. Ensemble members of NMA(g) are shown to have correlated values of the backbone dihedral angle and a second dihedral angle involving the amide hydrogen atom. The dynamical character of these structures is preserved in the presence of solvent, whose influence on the committor functions can be modeled using effective friction/noise terms.

  16. Variational Transition State Theory

    Energy Technology Data Exchange (ETDEWEB)

    Truhlar, Donald G. [Univ. of Minnesota, Minneapolis, MN (United States)

    2016-09-29

    This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.

  17. Variational transition state theory

    Energy Technology Data Exchange (ETDEWEB)

    Truhlar, D.G. [Univ. of Minnesota, Minneapolis (United States)

    1993-12-01

    This research program involves the development of variational transition state theory (VTST) and semiclassical tunneling methods for the calculation of gas-phase reaction rates and selected applications. The applications are selected for their fundamental interest and/or their relevance to combustion.

  18. The peptide-receptive transition state of MHC-1 molecules: Insight from structure and molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Robinson H.; Mage, M.; Dolan, M.; Wang, R.; Boyd, L.; Revilleza, M.; Natarajan, K.; Myers, N.; Hansen, T.; Margulies, D.

    2012-05-01

    MHC class I (MHC-I) proteins of the adaptive immune system require antigenic peptides for maintenance of mature conformation and immune function via specific recognition by MHC-I-restricted CD8(+) T lymphocytes. New MHC-I molecules in the endoplasmic reticulum are held by chaperones in a peptide-receptive (PR) transition state pending release by tightly binding peptides. In this study, we show, by crystallographic, docking, and molecular dynamics methods, dramatic movement of a hinged unit containing a conserved 3(10) helix that flips from an exposed 'open' position in the PR transition state to a 'closed' position with buried hydrophobic side chains in the peptide-loaded mature molecule. Crystallography of hinged unit residues 46-53 of murine H-2L(d) MHC-I H chain, complexed with mAb 64-3-7, demonstrates solvent exposure of these residues in the PR conformation. Docking and molecular dynamics predict how this segment moves to help form the A and B pockets crucial for the tight peptide binding needed for stability of the mature peptide-loaded conformation, chaperone dissociation, and Ag presentation.

  19. Electronic structure and the glass transition in pnictide and chalcogenide semiconductor alloys. II. The intrinsic electronic midgap states.

    Science.gov (United States)

    Zhugayevych, Andriy; Lubchenko, Vassiliy

    2010-12-21

    We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I [A. Zhugayevych and V. Lubchenko, J. Chem. Phys. 133, 234503 (2010)], we argued these quenched melts represent aperiodic ppσ-networks that are highly stable and, at the same time, structurally degenerate. These networks are characterized by a continuous range of coordination. Here we present a systematic way to classify these types of coordination in terms of discrete coordination defects in a parent structure defined on a simple cubic lattice. We identify the lowest energy coordination defects with the intrinsic midgap electronic states in semiconductor glasses, which were argued earlier to cause many of the unique optoelectronic anomalies in these materials. In addition, these coordination defects are mobile and correspond to the transition state configurations during the activated transport above the glass transition. The presence of the coordination defects may account for the puzzling discrepancy between the kinetic and thermodynamic fragility in chalcogenides. Finally, the proposed model recovers as limiting cases several popular types of bonding patterns proposed earlier including: valence-alternation pairs, hypervalent configurations, and homopolar bonds in heteropolar compounds.

  20. Role of entropy and structural parameters in the spin-state transition of LaCoO3

    Science.gov (United States)

    Chakrabarti, Bismayan; Birol, Turan; Haule, Kristjan

    2017-11-01

    The spin-state transition in LaCoO3 has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge self-consistent density functional theory + embedded dynamical mean field theory (DFT+DMFT). We show from first principles that LaCoO3 cannot be described by a single, pure spin state at any temperature. Instead, we observe a gradual change in the population of higher-spin multiplets with increasing temperature, with the high-spin multiplets being excited at the onset of the spin-state transition followed by the intermediate-spin multiplets being excited at the metal-insulator-transition temperature. We explicitly elucidate the critical role of lattice expansion and oxygen octahedral rotations in the spin-state transition. We also reproduce, from first principles, that the spin-state transition and the metal-insulator transition in LaCoO3 occur at different temperature scales. In addition, our results shed light on the importance of electronic entropy in driving the spin-state transition, which has so far been ignored in all first-principles studies of this material.

  1. Band structure of the solid state - interpretation of the nature of the chemical bond in some transition metal compounds in terms of energy band structure calculations

    International Nuclear Information System (INIS)

    Neckel, A.; Schwarz, K.; Eibler, R.; Weinberger, P.; Rastl, P.

    1975-01-01

    The nature of chemical binding for some transition metal compounds (ScN, ScO, TiC, TiN, Tio, VC, VN, VO) with NaCl structure is discussed in terms of energy band structure calculations. The discussion is based on the wave functions and energy eigenvalues, as calculated by the 'Quasi self sonsistent APW method' as well as on the energy eigen values and eigen vectors resulting from the Slater-Koster LCAO-Tight binding interpolation scheme. The LCAO-TB l-like partial density of states can be used to analyse the valence bands. This analysis shows, that the deepest valence band has predominantly s-character. The following bands, which can be derived in essence from the atomic 2p states of the of the non metal are characterized not only by the partial p-like density of states but also by a substantial contribution from the d-like partial density of states, which is decreasing going from a particular Carbide to the corresponding Oxide. For the valence bands, which can be associated with the atomic 3d states of the metal, the density of states exhibits besides the partial d-density of states small contributions from the partial p-like density of states. The decomposition of the d-like partial density of states into an esub(g)-like and a tsub(2g)-like contribution is discussed. By analyzing the APW crystal wave functions the partial l-like charges inside each atomic sphere can be obtained. If the APW total charges within the atomic spheres are compared with the charges of a hypothetical crystal, which correspond to a superposition of the charge densities of the neutral atoms, a transfer of electrons from the metal to the non-metal sphere is found for all compounds under investigation. (orig.) [de

  2. State Transitions in Semiarid Landscapes

    Science.gov (United States)

    Phillips, J. D.

    2012-04-01

    The U.S. Department of Agriculture has developed a large number of state-and-transition models (STM) to predict and interpret changes in vegetation communities in drylands of the southwestern U.S. These are represented as box-and-arrow models indicating potential changes in response to various combinations of management practices and environmental forcings. Analysis of the 320 STMs developed for areas within the state of Texas reveals two important aspects of environmental change in semiarid environments. First, the STMs are highly local—they are specific to very particular combinations of landform, soil, and climate. This is consistent with the perfect landscape concept in geomorphology, which emphasizes the irreducible importance of geographically and historically contingent local factors in addition to universal laws or principles in determining the state or condition of landscapes. Second, analysis of the STMs using algebraic graph theory shows that a majority of them have structures that tend to amplify effects of change and disturbances. In many cases the STMs represent a form of self-organization characterized by the potential of divergent behavior rather than convergence toward a dominant pattern or outcome. These results indicate that geomorphic, hydrologic, and ecological responses to climate and land use change are likely to be highly variable and idiosyncratic, both within and between semiarid landscapes of Texas.

  3. Time-dependent structural transformation analysis to high-level Petri net model with active state transition diagram

    Directory of Open Access Journals (Sweden)

    Saito Ayumu

    2010-04-01

    Full Text Available Abstract Background With an accumulation of in silico data obtained by simulating large-scale biological networks, a new interest of research is emerging for elucidating how living organism functions over time in cells. Investigating the dynamic features of current computational models promises a deeper understanding of complex cellular processes. This leads us to develop a method that utilizes structural properties of the model over all simulation time steps. Further, user-friendly overviews of dynamic behaviors can be considered to provide a great help in understanding the variations of system mechanisms. Results We propose a novel method for constructing and analyzing a so-called active state transition diagram (ASTD by using time-course simulation data of a high-level Petri net. Our method includes two new algorithms. The first algorithm extracts a series of subnets (called temporal subnets reflecting biological components contributing to the dynamics, while retaining positive mathematical qualities. The second one creates an ASTD composed of unique temporal subnets. ASTD provides users with concise information allowing them to grasp and trace how a key regulatory subnet and/or a network changes with time. The applicability of our method is demonstrated by the analysis of the underlying model for circadian rhythms in Drosophila. Conclusions Building ASTD is a useful means to convert a hybrid model dealing with discrete, continuous and more complicated events to finite time-dependent states. Based on ASTD, various analytical approaches can be applied to obtain new insights into not only systematic mechanisms but also dynamics.

  4. Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: Implications for resistance mutations and inhibitor design

    Energy Technology Data Exchange (ETDEWEB)

    Powers, R.A.; Caselli, E.; Focia, P.J.; Prati, F.; Shoichet, B.K.

    2010-03-08

    Third-generation cephalosporins are widely used {beta}-lactam antibiotics that resist hydrolysis by {beta}-lactamases. Recently, mutant {beta}-lactamases that rapidly inactivate these drugs have emerged. To investigate why third-generation cephalosporins are relatively stable to wild-type class C {beta}-lactamases and how mutant enzymes might overcome this, the structures of the class C {beta}-lactamase AmpC in complex with the third-generation cephalosporin ceftazidime and with a transition-state analogue of ceftazidime were determined by X-ray crystallography to 2.0 and 2.3 {angstrom} resolution, respectively. Comparison of the acyl-enzyme structures of ceftazidime and loracarbef, a {beta}-lactam substrate, reveals that the conformation of ceftazidime in the active site differs from that of substrates. Comparison of the structures of the acyl-enzyme intermediate and the transition-state analogue suggests that ceftazidime blocks formation of the tetrahedral transition state, explaining why it is an inhibitor of AmpC. Ceftazidime cannot adopt a conformation competent for catalysis due to steric clashes that would occur with conserved residues Val211 and Tyr221. The X-ray crystal structure of the mutant {beta}-lactamase GC1, which has improved activity against third-generation cephalosporins, suggests that a tandem tripeptide insertion in the {Omega} loop, which contains Val211, has caused a shift of this residue and also of Tyr221 that would allow ceftazidime and other third-generation cephalosporins to adopt a more catalytically competent conformation. These structural differences may explain the extended spectrum activity of GC1 against this class of cephalosporins. In addition, the complexed structure of the transition-state analogue inhibitor (K{sub i} 20 nM) with AmpC reveals potential opportunities for further inhibitor design.

  5. Music: Creativity and Structure Transitions

    Science.gov (United States)

    Pietrocini, Emanuela

    Music, compared to other complex forms of representation, is fundamentally characterized by constant evolution and a dynamic succession of structure reference models. This is without taking into account historical perspective, the analysis of forms and styles, or questions of a semantic nature; the observation rather refers to the phenomenology of the music system. The more abstract a compositional model, the greater the number and frequency of variables that are not assimilated to the reference structure; this "interference" which happens more often than not in an apparently casual manner, modifies the creative process to varying but always substantial degrees: locally, it produces a disturbance in perceptive, formal and structural parameters, resulting more often than not in a synaesthetic experience; globally, on the other hand, it defines the terms of a transition to a new state, in which the relations between elements and components modify the behavior of the entire system from which they originated. It is possible to find examples of this phenomenon in the whole range of musical production, in particular in improvisations, in the use of the Basso Continuo, and in some contrapuntal works of the baroque period, music whose temporal dimension can depart from the limits of mensurability and symmetry to define an open compositional environment in continuous evolution.

  6. Structural transitions in superionic conductors

    Energy Technology Data Exchange (ETDEWEB)

    Parrinello, M.; Rahman, A.; Vashishta, P.

    1983-04-04

    The ..cap alpha..arrow-right-left..beta.. phase transition in AgI is studied with use of the new molecular-dynamics technique which allows for a dynamical variation of the shape and size of the cell. In the present model, upon heating of ..beta..-AgI, the iodine ions undergo a hcp..-->..bcc transformation and silver ions become mobile, whereas the reverse transformation is observed on cooling of ..cap alpha..-AgI. The calculated ..cap alpha..arrow-right-left..beta.. transition temperature and structural and dynamical properties are in good agreement with experiments.

  7. Transition-Systems, Event Structures, and Unfoldings

    DEFF Research Database (Denmark)

    Nielsen, Mogens; Rozenberg, Grzegorz; Thiagarajan, P.S.

    1995-01-01

    A subclass of transition systems called elementary transition systems can be identified with the help of axioms based on a structural notion called regions. Elementary transition systems have been shown to be the transition system model of a basic system model of net theory called elementary net ...... event structures. We then propose an operation of unfolding elementary transition systems into occurrence transition systems, We prove that it is "correct" in a strong categorical sense....

  8. ANALYSIS OF DEFORMED STATE STRUCTURES OF THE KYIV METRO RUNNING TUNNELS ON A TRANSITION ZONE FROM SPONDYLOV’S CLAY TO BUCHATSKIY SANDS

    Directory of Open Access Journals (Sweden)

    V. D. Petrenko

    2014-07-01

    Full Text Available Purpose. In the section of changes geotechnical conditions of spondylov’s clay to buchatskiy sands may have significant structural deformation of running tunnels. It is necessary to identify the cause of deformities develop ways to minimize and based modeling and calculations to prove the effectiveness of measures to reduce deformation.Methodology. To solve the analysis problem of the stress-strain state (SSS of the system «structure array» it was conducted the numerical simulation using the finite element method (FEM. On the basis of the obtained results the graphs were constructed and the dependencies were determined. Findings. The presence of weak water-saturated soils in tray of the tunnel on an area of transition from spondylov’s clay to buchatskiy sand causes significant increasing in strain construction of tunnels and general vibration liquefaction in soil basis. Also change the physical and mechanical characteristics of soils within the frames of tunnels influences on the level of strain state of most frames. Improved strain state settings of tunnels in areas of change soil characteristics of the array (especially at the bottom of casing can be achieved by chemical consolidation of weak soils. Composition of solutions for fixing the weak soils should be determined based on the study of grain size, porosity, and other parameters of physical and mechanical and physical and chemical characteristics of soils.Originality.The basic cause significant strain on transition zone from spondylov’s clay to buchatskiy sands is found, that is explained by saturated phenomenon vibration liquefaction basis under the tunnel.Practical value.The approaches to reduce the strain in the construction of running tunnels in the transition zone from spondylov’s clay to buchatskiy sands are developed, as well as in the area ofthe station «Glybochytska»the Kyiv Metro.

  9. Phase control of squeezed state in double electromagnetically induced transparency system with a loop-transition structure

    Science.gov (United States)

    Li, Yuan; Zhou, Yusheng; Wang, Yong; Ling, Qiang; Chen, Bing; Dou, Yan; Zhang, Wei; Gao, Weiqing; Guo, Zhiqiang; Zhang, Junxiang

    2018-03-01

    We theoretically study the squeezed probe light passing through a double electromagnetically induced transparency (DEIT) system, in which a microwave field and two coupling lights drive a loop transition. It is shown that the output squeezing can be maintained in both two transparency windows of DEIT, and it can also be manipulated by the relative phase of the three driving fields. The influence of the intensity of applied fields and the optical depth of atoms on the squeezing is also investigated. This study offers possibilities to manipulate the squeezing propagation in atomic media by the phase of electromagnetic fields.

  10. Dependency in State Transitions of Wind Turbines

    DEFF Research Database (Denmark)

    Herp, Jürgen; Ramezani, Mohammad Hossein; S. Nadimi, Esmaeil

    2017-01-01

    © 2017 IEEE. Turbine states and predicting the transition into failure states ahead of time is important in operation and maintenance of wind turbines. This study presents a method to monitor state transitions of a wind turbine based on the online inference on residuals. In a Bayesian framework...... the impact machine learning concepts have on the predictive performance of the presented models. In conclusion, a study on model residuals is performed to highlight the contribution to wind turbine monitoring. The presented algorithm can consistently detect the state transition under various configurations...

  11. Bifurcations of transition states: Morse bifurcations

    International Nuclear Information System (INIS)

    MacKay, R S; Strub, D C

    2014-01-01

    A transition state for a Hamiltonian system is a closed, invariant, oriented, codimension-2 submanifold of an energy level that can be spanned by two compact codimension-1 surfaces of unidirectional flux whose union, called a dividing surface, locally separates the energy level into two components and has no local recrossings. For this to happen robustly to all smooth perturbations, the transition state must be normally hyperbolic. The dividing surface then has locally minimal geometric flux through it, giving an upper bound on the rate of transport in either direction. Transition states diffeomorphic to S 2m−3 are known to exist for energies just above any index-1 critical point of a Hamiltonian of m degrees of freedom, with dividing surfaces S 2m−2 . The question addressed here is what qualitative changes in the transition state, and consequently the dividing surface, may occur as the energy or other parameters are varied? We find that there is a class of systems for which the transition state becomes singular and then regains normal hyperbolicity with a change in diffeomorphism class. These are Morse bifurcations. Various examples are considered. Firstly, some simple examples in which transition states connect or disconnect, and the dividing surface may become a torus or other. Then, we show how sequences of Morse bifurcations producing various interesting forms of transition state and dividing surface are present in reacting systems, by considering a hypothetical class of bimolecular reactions in gas phase. (paper)

  12. Transitions between compound states of spherical nuclei

    International Nuclear Information System (INIS)

    Kadmenskii, S.G.; Markushev, V.P.; Furman, V.I.

    1980-01-01

    Wigner's statistical matrices are used to study the average reduced g widths and their dispersion for g transitions from a compound state c to another state f, with a lower excitation energy but of arbitrary complexity, for spherical nuclei. It is found that the Porter--Thomas distribution holds for the g widths for all cases of practical interest. In g transitions between compound states c and c' with E/sub g/< or =2 MeV, the most important transitions are M1 transitions involving the major many-quasiparticle components of state c and E1 transitions involving the minor components of state c. It is shown that the strength functions predicted by the various theories for M1 and E1 transitions between compound states with E/sub g/< or =2 MeV are similar. Preference is assigned to the M1-transition version because of experimental results on (n,ga) reactions with thermal and resonance neutrons

  13. The Structural Phase Transition in Solid DCN

    DEFF Research Database (Denmark)

    Dietrich, O. W.; Mackenzie, Gordon A.; Pawley, G. S.

    1976-01-01

    Neutron scattering measurements on deuterated hydrogen cyanide have shown that the structural phase transition from a tetragonal to an orthorhombic form at 160 K is a first order transition. A transverse acoustic phonon mode, which has the symmetry of the transition was observed at very low...

  14. Solid-state stability of spray-dried insulin powder for inhalation: chemical kinetics and structural relaxation modeling of Exubera above and below the glass transition temperature.

    Science.gov (United States)

    Sadrzadeh, Negar; Miller, Danforth P; Lechuga-Ballesteros, David; Harper, Nancy J; Stevenson, Cynthia L; Bennett, David B

    2010-09-01

    The effect of temperature on the chemical stability of an amorphous spray-dried insulin powder formulation (Exubera) was evaluated in the solid state at constant moisture content. The chemical stability of the powder was assessed using reversed-phase high-performance liquid chromatography (RP-HPLC) and high-performance-size exclusion chromatography (HP-SEC). The major degradants in spray-dried insulin produced during heat stressing were identified as A21-desamidoinsulin (A21) and high molecular weight protein (HMWP). As expected, the rates of formation of A21 and HMWP were observed to increase with temperature. A stretched-time kinetic model (degradation rate is proportional to the square root of time) was applied to the degradant profiles above and below the glass transition temperature (T(g)) and apparent reaction rate constants were determined. Below T(g), isothermal enthalpy of relaxation measurements were used to assess the effect of temperature on molecular mobility. The formation of A21 and HMWP was found to follow an Arrhenius temperature dependence above and below the T(g). Comparison of reaction rate constants to those estimated from structural relaxation experiments suggests that the reaction pathways to form A21 and HMWP below the T(g) may be coupled with the molecular motions involved in structural relaxation.

  15. The transition of mouse pluripotent stem cells from the naïve to the primed state requires Fas signaling through 3-O sulfated heparan sulfate structures recognized by the HS4C3 antibody

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Kazumi [Laboratory of Cell Biology, Department of Bioinformatics, Faculty of Engineering, Soka University, 1-236 Tangi-cho, Hachioji, Tokyo 192-8577 (Japan); Van Kuppevelt, Toin H. [Department of Biochemistry, Nijmegen Center for Molecular Life Sciences, Radboud University Nijmegen Medical Centre, 280 P.O. Box 9101, 6500 HB Nijmegen (Netherlands); Nishihara, Shoko, E-mail: shoko@soka.ac.jp [Laboratory of Cell Biology, Department of Bioinformatics, Faculty of Engineering, Soka University, 1-236 Tangi-cho, Hachioji, Tokyo 192-8577 (Japan)

    2013-01-18

    Highlights: ► Fas transcript increases during the transition from the naïve to the primed state. ► 3OST-5 transcript, the HS4C3 epitope synthesis gene, increases during the transition. ► Fas signaling regulates the transition from the naïve to the primed state. ► HS4C3-binding epitope regulates the transition from the naïve to the primed state. ► Fas signaling is regulated by the HS4C3 epitope during the transition. -- Abstract: The characteristics of pluripotent embryonic stem cells of human and mouse are different. The properties of human embryonic stem cells (hESCs) are similar to those of mouse epiblast stem cells (mEpiSCs), which are in a later developmental pluripotency state, the so-called “primed state” compared to mouse embryonic stem cells (mESCs) which are in a naïve state. As a result of the properties of the primed state, hESCs proliferate slowly, cannot survive as single cells, and can only be transfected with genes at low efficiency. Generating hESCs in the naïve state is necessary to overcome these problems and allow their application in regenerative medicine. Therefore, clarifying the mechanism of the transition between the naïve and primed states in pluripotent stem cells is important for the establishment of stable methods of generating naïve state hESCs. However, the signaling pathways which contribute to the transition between the naïve and primed states are still unclear. In this study, we carried out induction from mESCs to mEpiSC-like cells (mEpiSCLCs), and observed an increase in the activation of Fas signaling during the induction. The expression of Fgf5, an epiblast marker, was diminished by inhibition of Fas signaling using the caspase-8 and -3 blocking peptides, IETD and DEVD, respectively. Furthermore, during the induction, we observed increased expression of 3-O sulfated heparan sulfate (HS) structures synthesized by HS 3-O-sulfotransferase (3OST), which are recognized by the HS4C3 antibody (HS4C3-binding epitope

  16. The transition of mouse pluripotent stem cells from the naïve to the primed state requires Fas signaling through 3-O sulfated heparan sulfate structures recognized by the HS4C3 antibody

    International Nuclear Information System (INIS)

    Hirano, Kazumi; Van Kuppevelt, Toin H.; Nishihara, Shoko

    2013-01-01

    Highlights: ► Fas transcript increases during the transition from the naïve to the primed state. ► 3OST-5 transcript, the HS4C3 epitope synthesis gene, increases during the transition. ► Fas signaling regulates the transition from the naïve to the primed state. ► HS4C3-binding epitope regulates the transition from the naïve to the primed state. ► Fas signaling is regulated by the HS4C3 epitope during the transition. -- Abstract: The characteristics of pluripotent embryonic stem cells of human and mouse are different. The properties of human embryonic stem cells (hESCs) are similar to those of mouse epiblast stem cells (mEpiSCs), which are in a later developmental pluripotency state, the so-called “primed state” compared to mouse embryonic stem cells (mESCs) which are in a naïve state. As a result of the properties of the primed state, hESCs proliferate slowly, cannot survive as single cells, and can only be transfected with genes at low efficiency. Generating hESCs in the naïve state is necessary to overcome these problems and allow their application in regenerative medicine. Therefore, clarifying the mechanism of the transition between the naïve and primed states in pluripotent stem cells is important for the establishment of stable methods of generating naïve state hESCs. However, the signaling pathways which contribute to the transition between the naïve and primed states are still unclear. In this study, we carried out induction from mESCs to mEpiSC-like cells (mEpiSCLCs), and observed an increase in the activation of Fas signaling during the induction. The expression of Fgf5, an epiblast marker, was diminished by inhibition of Fas signaling using the caspase-8 and -3 blocking peptides, IETD and DEVD, respectively. Furthermore, during the induction, we observed increased expression of 3-O sulfated heparan sulfate (HS) structures synthesized by HS 3-O-sulfotransferase (3OST), which are recognized by the HS4C3 antibody (HS4C3-binding epitope

  17. Structure determination at room temperature and phase transition ...

    Indian Academy of Sciences (India)

    Unknown

    Structure determination at room temperature and phase transition studies above Tc in ABi4Ti4O15 (A = Ba, Sr or Pb). G NALINI and T N GURU ROW*. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India. MS received 9 May 2002. Abstract. The room temperature structure of three ...

  18. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  19. Structural Changes in Serbian Industry during Transition

    Directory of Open Access Journals (Sweden)

    Ivan Nikolić

    2013-07-01

    Full Text Available Transition is a complex process whereby a country in transition is stimulating structural changes wishing to achieve economic growth and improved social wellbeing. In this paper the authors aim to show that during transition in Serbia there such changes in the structure of manufacturing industry occurred, which resulted with only modest ​​growth that in fact was slower than in other transitional countries. By the means of theoretical and empirical approach – deductive methods, statistical and mathematical evaluation the authors have come to conclusion that structural changes did not improve industry branches like the hi-tech industry that contribute the most to PPP generation. At the same time, some low productive industries have gained on importance, therefore keeping the standard on the low levels without possibility to rapidly converge towards EU average, which was set as an ultimate goal of transition in Serbia.

  20. Structured Transition Protocol for Children with Cystinosis

    Directory of Open Access Journals (Sweden)

    Rupesh Raina

    2017-08-01

    Full Text Available The transition from pediatric to adult medical services has a greater impact on the care of adolescents or young adults with chronic diseases such as cystinosis. This transition period is a time of psychosocial development and new responsibilities placing these patients at increased risk of non-adherence. This can lead to serious adverse effects such as graft loss and progression of the disease. Our transition protocol will provide patients, families, physicians, and all those involved a structured guide to transitioning cystinosis patients. This structured protocol depends on four areas of competency: Recognition, Insight, Self-reliance, and Establishment of healthy habits (RISE. This protocol has not been tested and therefore challenges not realized. With a focus on medical, social, and educational/vocational aspects, we aim to improve transition for cystinosis patients in all aspects of their lives.

  1. Visualizing cell state transition using Raman spectroscopy.

    Directory of Open Access Journals (Sweden)

    Taro Ichimura

    Full Text Available System level understanding of the cell requires detailed description of the cell state, which is often characterized by the expression levels of proteins. However, understanding the cell state requires comprehensive information of the cell, which is usually obtained from a large number of cells and their disruption. In this study, we used Raman spectroscopy, which can report changes in the cell state without introducing any label, as a non-invasive method with single cell capability. Significant differences in Raman spectra were observed at the levels of both the cytosol and nucleus in different cell-lines from mouse, indicating that Raman spectra reflect differences in the cell state. Difference in cell state was observed before and after the induction of differentiation in neuroblastoma and adipocytes, showing that Raman spectra can detect subtle changes in the cell state. Cell state transitions during embryonic stem cell (ESC differentiation were visualized when Raman spectroscopy was coupled with principal component analysis (PCA, which showed gradual transition in the cell states during differentiation. Detailed analysis showed that the diversity between cells are large in undifferentiated ESC and in mesenchymal stem cells compared with terminally differentiated cells, implying that the cell state in stem cells stochastically fluctuates during the self-renewal process. The present study strongly indicates that Raman spectral morphology, in combination with PCA, can be used to establish cells' fingerprints, which can be useful for distinguishing and identifying different cellular states.

  2. Factorised steady states and condensation transitions in ...

    Indian Academy of Sciences (India)

    I will then consider a more general class of mass trans- port models, encompassing continuous mass variables and discrete time updating, and present a necessary and sufficient condition for the steady state to factorise. The prop- erty of factorisation again allows an analysis of the condensation transitions which may occur.

  3. Transition state theory for enzyme kinetics

    Science.gov (United States)

    Truhlar, Donald G.

    2015-01-01

    This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling. PMID:26008760

  4. Extending Modal Transition Systems with Structured Labels

    DEFF Research Database (Denmark)

    Bauer, Sebastian S.; Juhl, Line; Larsen, Kim Guldstrand

    2012-01-01

    We introduce a novel formalism of label-structured modal transition systems that combines the classical may/must modalities on transitions with structured labels that represent quantitative aspects of the model. On the one hand, the specification formalism is general enough to include models like...... weighted modal transition systems and allows the system developers to employ more complex label refinement than in the previously studied theories. On the other hand, the formalism maintains the desirable properties required by any specification theory supporting compositional reasoning. In particular, we...

  5. Negative thermal expansion near two structural quantum phase transitions

    Science.gov (United States)

    Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzmán-Verri, G. G.; Hancock, Jason N.

    2017-12-01

    Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of new materials exhibiting negative thermal expansion.

  6. Negative thermal expansion near two structural quantum phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzmán-Verri, G. G.; Hancock, Jason N.

    2017-12-01

    Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions.We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion

  7. The Physics of Structural Phase Transitions

    CERN Document Server

    Fujimoto, Minoru

    2005-01-01

    Phase transitions in which crystalline solids undergo structural changes present an interesting problem in the interplay between the crystal structure and the ordering process that is typically nonlinear. Intended for readers with prior knowledge of basic condensed-matter physics, this book emphasizes the physics behind spontaneous structural changes in crystals. Starting with the relevant thermodynamic principles, the text discusses the nature of order variables in collective motion in structural phase transitions, where a singularity in such a collective mode is responsible for lattice instability as revealed by soft phonons. In this book, critical anomalies at second-order structural transitions are first analyzed with the condensate model. Discussions on the nonlinear ordering mechanism are followed with the soliton theory, thereby interpreting the role of long-range order. Relevant details for nonlinear mathematics are therefore given for minimum necessity. The text also discusses experimental methods fo...

  8. A Model of Mental State Transition Network

    Science.gov (United States)

    Xiang, Hua; Jiang, Peilin; Xiao, Shuang; Ren, Fuji; Kuroiwa, Shingo

    Emotion is one of the most essential and basic attributes of human intelligence. Current AI (Artificial Intelligence) research is concentrating on physical components of emotion, rarely is it carried out from the view of psychology directly(1). Study on the model of artificial psychology is the first step in the development of human-computer interaction. As affective computing remains unpredictable, creating a reasonable mental model becomes the primary task for building a hybrid system. A pragmatic mental model is also the fundament of some key topics such as recognition and synthesis of emotions. In this paper a Mental State Transition Network Model(2) is proposed to detect human emotions. By a series of psychological experiments, we present a new way to predict coming human's emotions depending on the various current emotional states under various stimuli. Besides, people in different genders and characters are taken into consideration in our investigation. According to the psychological experiments data derived from 200 questionnaires, a Mental State Transition Network Model for describing the transitions in distribution among the emotions and relationships between internal mental situations and external are concluded. Further more the coefficients of the mental transition network model were achieved. Comparing seven relative evaluating experiments, an average precision rate of 0.843 is achieved using a set of samples for the proposed model.

  9. An absorbing phase transition from a structured active particle phase

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, Cristobal [Instituto Mediterraneo de Estudios Avanzados IMEDEA (CSIC-UIB), Campus de la Universidad de las Islas Baleares, E-07122 Palma de Mallorca (Spain); Ramos, Francisco [Departamento de Electromagnetismo y Fisica de la Materia and Instituto de Fisica Teorica y Computacional Carlos I, Facultad de Ciencias, Universidad de Granada, 18071 Granada (Spain); Hernandez-GarcIa, Emilio [Instituto Mediterraneo de Estudios Avanzados IMEDEA (CSIC-UIB), Campus de la Universidad de las Islas Baleares, E-07122 Palma de Mallorca (Spain)

    2007-02-14

    In this work we study the absorbing state phase transition of a recently introduced model for interacting particles with neighbourhood-dependent reproduction rates. The novelty of the transition is that as soon as the active phase is reached by increasing a control parameter a periodically arranged structure of particle clusters appears. A numerical study in one and two dimensions shows that the system falls into the directed percolation universality class.

  10. Symmetry structure and phase transitions

    Indian Academy of Sciences (India)

    We study chiral symmetry structure at finite density and temperature in the presence of external magnetic field and .... the case of neutron stars as a function of chemical potential µ associated with finite baryon number density we ..... work expended to create a bubble and are given by Rc = 2σ Ph(T) Pq(T) and Wc = 4πσR2.

  11. Phonon density of states of cadmium iodide deduced from the fine structure of the 3A2g → 1Eg electronic transition of nickel(2+) ion-doped cadmium iodide.

    NARCIS (Netherlands)

    Kuindersma, S. R.; Boudewijn, Pieter Reinder

    1978-01-01

    The absorption and MCD spectra of the 3A2g → 1Eg transition of CdI2:Ni2+ at ∼ 12,500 cm-1 were measured. The unusual vibronic fine structure is explained by the coupling of the phonons of the CdI2 lattice to the electronic states of Ni2+. The dispersion curves for the acoustical and optical branches

  12. Transition-state theory and dynamical corrections

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Hansen, Flemming Yssing

    2002-01-01

    . The correction factor due to non-adiabatic dynamics is considered in relation to the non-activated dissociative sticking of N-2 on Fe(111). For this process, conventional transition-state theory gives a sticking probability which is about 10 times too large (at T = 300 K). We estimate that the sticking......We consider conventional transition-state theory, and show how quantum dynamical correction factors can be incorporated in a simple fashion, as a natural extension of the fundamental formulation. Corrections due to tunneling and non-adiabatic dynamics are discussed, with emphasis on the latter...... probability is reduced by a factor of 2 due to non-adiabatic dynamics....

  13. Quantum phase transitions in matrix product states

    International Nuclear Information System (INIS)

    Zhu Jingmin

    2008-01-01

    We present a new general and much simpler scheme to construct various quantum phase transitions (QPTs) in spin chain systems with matrix product ground states. By use of the scheme we take into account one kind of matrix product state (MPS) QPT and provide a concrete model. We also study the properties of the concrete example and show that a kind of QPT appears, accompanied by the appearance of the discontinuity of the parity absent block physical observable, diverging correlation length only for the parity absent block operator, and other properties which are that the fixed point of the transition point is an isolated intermediate-coupling fixed point of renormalization flow and the entanglement entropy of a half-infinite chain is discontinuous. (authors)

  14. Quantum Phase Transitions in Matrix Product States

    International Nuclear Information System (INIS)

    Jing-Min, Zhu

    2008-01-01

    We present a new general and much simpler scheme to construct various quantum phase transitions (QPTs) in spin chain systems with matrix product ground states. By use of the scheme we take into account one kind of matrix product state (MPS) QPT and provide a concrete model. We also study the properties of the concrete example and show that a kind of QPT appears, accompanied by the appearance of the discontinuity of the parity absent block physical observable, diverging correlation length only for the parity absent block operator, and other properties which are that the fixed point of the transition point is an isolated intermediate-coupling fixed point of renormalization flow and the entanglement entropy of a half-infinite chain is discontinuous

  15. State-transition diagrams for biologists.

    Directory of Open Access Journals (Sweden)

    Hugues Bersini

    Full Text Available It is clearly in the tradition of biologists to conceptualize the dynamical evolution of biological systems in terms of state-transitions of biological objects. This paper is mainly concerned with (but obviously not limited too the immunological branch of biology and shows how the adoption of UML (Unified Modeling Language state-transition diagrams can ease the modeling, the understanding, the coding, the manipulation or the documentation of population-based immune software model generally defined as a set of ordinary differential equations (ODE, describing the evolution in time of populations of various biological objects. Moreover, that same UML adoption naturally entails a far from negligible representational economy since one graphical item of the diagram might have to be repeated in various places of the mathematical model. First, the main graphical elements of the UML state-transition diagram and how they can be mapped onto a corresponding ODE mathematical model are presented. Then, two already published immune models of thymocyte behavior and time evolution in the thymus, the first one originally conceived as an ODE population-based model whereas the second one as an agent-based one, are refactored and expressed in a state-transition form so as to make them much easier to understand and their respective code easier to access, to modify and run. As an illustrative proof, for any immunologist, it should be possible to understand faithfully enough what the two software models are supposed to reproduce and how they execute with no need to plunge into the Java or Fortran lines.

  16. Communication: Electronic flux induced by crossing the transition state

    Science.gov (United States)

    Jia, Dongming; Manz, Jörn; Yang, Yonggang

    2018-01-01

    We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other. We discover that this switch of electronic structure causes a strong electronic flux that is well distinguishable from the usual flux of electrons that travel with the nuclei. As a simple but clear example, the effect is demonstrated here for bond length isomerization of Na2 (21Σu+), with adiabatic crossing the barrier between the inner and outer wells of the double minimum potential that support different "Rydberg" and "ionic" type electronic structures, respectively.

  17. Kinetic structure of large-conductance Ca2+-activated K+ channels suggests that the gating includes transitions through intermediate or secondary states. A mechanism for flickers.

    Science.gov (United States)

    Rothberg, B S; Magleby, K L

    1998-06-01

    Mechanisms for the Ca2+-dependent gating of single large-conductance Ca2+-activated K+ channels from cultured rat skeletal muscle were developed using two-dimensional analysis of single-channel currents recorded with the patch clamp technique. To extract and display the essential kinetic information, the kinetic structure, from the single channel currents, adjacent open and closed intervals were binned as pairs and plotted as two-dimensional dwell-time distributions, and the excesses and deficits of the interval pairs over that expected for independent pairing were plotted as dependency plots. The basic features of the kinetic structure were generally the same among single large-conductance Ca2+-activated K+ channels, but channel-specific differences were readily apparent, suggesting heterogeneities in the gating. Simple gating schemes drawn from the Monod- Wyman-Changeux (MWC) model for allosteric proteins could approximate the basic features of the Ca2+ dependence of the kinetic structure. However, consistent differences between the observed and predicted dependency plots suggested that additional brief lifetime closed states not included in MWC-type models were involved in the gating. Adding these additional brief closed states to the MWC-type models, either beyond the activation pathway (secondary closed states) or within the activation pathway (intermediate closed states), improved the description of the Ca2+ dependence of the kinetic structure. Secondary closed states are consistent with the closing of secondary gates or channel block. Intermediate closed states are consistent with mechanisms in which the channel activates by passing through a series of intermediate conformations between the more stable open and closed states. It is the added secondary or intermediate closed states that give rise to the majority of the brief closings (flickers) in the gating.

  18. Structural transition in alcohol-water binary mixtures: A ...

    Indian Academy of Sciences (India)

    The strengthening of the hydrogen bonding (H-bond) network as well as transition from the tetrahedral-like water network to the zigzag chain structure of alcohol upon increasing the alcohol concentration in ethanol-water and tertiary butanol (TBA) - water mixtures have been studied by using both steady state and time ...

  19. Structural transition in alcohol–water binary mixtures: A ...

    Indian Academy of Sciences (India)

    WINTEC

    Abstract. The strengthening of the hydrogen bonding (H-bond) network as well as transition from the tetrahedral-like water network to the zigzag chain structure of alcohol upon increasing the alcohol con- centration in ethanol–water and tertiary butanol (TBA) – water mixtures have been studied by using both steady state ...

  20. Electronic structure of disordered transition metals within scattering theory

    International Nuclear Information System (INIS)

    Yakyibchuk, P.M.; Volkov, O.V.; Vakarchuk, S.O.

    2005-01-01

    Here we present a new approach to the calculation of density of states of disordered transition metals based on the T-matrix framework presented by Lloyd within generalized Ziman's theory of transport properties and energy structure of disordered metals. This approach makes it possible to avoid such difficulties of familiar calculations as renormalized perturbation theory. We have achieved double hill energy resonance for transition metals at Fe and Co groups caused by hybridization potential. So the results are in good correlation with model presentation of energy structure of these metals conduction band for explaining magnetic and transport properties

  1. The Structural Phase Transition in Solid DCN

    DEFF Research Database (Denmark)

    Dietrich, O. W.; Mackenzie, Gordon A.; Pawley, G. S.

    1975-01-01

    Neutron scattering measurements on deuterated hydrogen cyanide have shown that the structural phase change from a tetragonal to an orthorhombic form at 160K is a first-order transition. A transverse acoustic phonon mode, which has the symmetry of the phase change, was observed at very low energies...

  2. Justification identification criterion cellular structures state functions

    Directory of Open Access Journals (Sweden)

    Владимир Георгиевич Куликов

    2017-02-01

    Full Text Available The paper considers the possibility of presenting situations the state of cellular structures functions of the state in the form of regression equations. This allows you to create a replica of an information storage medium on the system status at a given time. The process of system transition from the initial to the final state are invited to formalize a coherent set of regression equations. The regression equations as state functions allow the verbal process of representing the states to replace the system - model. This, in turn, allows the development of parametric methods of management structure formation.

  3. Structural and topological phase transitions on the German Stock Exchange

    Science.gov (United States)

    Wiliński, M.; Sienkiewicz, A.; Gubiec, T.; Kutner, R.; Struzik, Z. R.

    2013-12-01

    We find numerical and empirical evidence for dynamical, structural and topological phase transitions on the (German) Frankfurt Stock Exchange (FSE) in the temporal vicinity of the worldwide financial crash. Using the Minimal Spanning Tree (MST) technique, a particularly useful canonical tool of the graph theory, two transitions of the topology of a complex network representing the FSE were found. The first transition is from a hierarchical scale-free MST representing the stock market before the recent worldwide financial crash, to a superstar-like MST decorated by a scale-free hierarchy of trees representing the market’s state for the period containing the crash. Subsequently, a transition is observed from this transient, (meta)stable state of the crash to a hierarchical scale-free MST decorated by several star-like trees after the worldwide financial crash. The phase transitions observed are analogous to the ones we obtained earlier for the Warsaw Stock Exchange and more pronounced than those found by Onnela-Chakraborti-Kaski-Kertész for the S&P 500 index in the vicinity of Black Monday (October 19, 1987) and also in the vicinity of January 1, 1998. Our results provide an empirical foundation for the future theory of dynamical, structural and topological phase transitions on financial markets.

  4. Pressure dependence of structural phase transition and superconducting transition in CsI

    CERN Document Server

    Nirmala-Louis, C

    2003-01-01

    The self-consistent band structure calculation for CsI performed both in CsCl and HCP structures using the TB-LMTO method is reported. The equilibrium lattice constant, bulk modulus and the phase-transition pressure at which the compound undergoes structural phase transition from CsCl to HCP are predicted from the total-energy calculations. The band structure, density of states (DOS), electronic charge distributions, metallization and superconducting transition temperature (T sub c) of CsI are obtained as a function of pressure for both the CsCl and HCP structures. It is found that the charge transfer from s and p states to d state causes metallization and superconductivity in CsI. The highest T sub c estimated is 2.11 K and the corresponding pressure is 1.8 Mbar. This value is in agreement with the recent experimental observation. The experimental trend - ''metallization and superconductivity is rather insensitive to the crystal structure of CsI'' - is also confirmed in our work. (Abstract Copyright [2003], ...

  5. About the dynamics of structural phase transitions

    International Nuclear Information System (INIS)

    Medeiros, J.T.N.

    1975-01-01

    The dynamics of structural phase transitions with a fourth order interaction between the soft phonon fields is studied in the 1/n approximation, using many body methods at finite temperatures. Two limits are considered: high transition temperature T sub(c) (classical limit) and T sub(c) = 0 (quantum limit). The dynamical contribution to the critical coefficient eta of the correlation function is calculated in these limits. It is found that there is no dynamical contribution to eta in the classical limit, whereas in the quantum limit eta is non-zero only for dimensions of the system d [pt

  6. Biosynthetic consequences of multiple sequential post-transition-state bifurcations

    Science.gov (United States)

    Hong, Young Joo; Tantillo, Dean J.

    2014-02-01

    Selectivity in chemical reactions that form complex molecular architectures from simpler precursors is usually rationalized by comparing competing transition-state structures that lead to different possible products. Herein we describe a system for which a single transition-state structure leads to the formation of many isomeric products via pathways that feature multiple sequential bifurcations. The reaction network described connects the pimar-15-en-8-yl cation to miltiradiene, a tricyclic diterpene natural product, and isomers via cyclizations and/or rearrangements. The results suggest that the selectivity of the reaction is controlled by (post-transition-state) dynamic effects, that is, how the carbocation structure changes in response to the distribution of energy in its vibrational modes. The inherent dynamical effects revealed herein (characterized through quasiclassical direct dynamics calculations using density functional theory) have implications not only for the general principles of selectivity prediction in systems with complex potential energy surfaces, but also for the mechanisms of terpene synthase enzymes and their evolution. These findings redefine the challenges faced by nature in controlling the biosynthesis of complex natural products.

  7. A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms

    Directory of Open Access Journals (Sweden)

    Srinivas Niranj Chandrasekaran

    2016-01-01

    Full Text Available PATH rapidly computes a path and a transition state between crystal structures by minimizing the Onsager-Machlup action. It requires input parameters whose range of values can generate different transition-state structures that cannot be uniquely compared with those generated by other methods. We outline modifications to estimate these input parameters to circumvent these difficulties and validate the PATH transition states by showing consistency between transition-states derived by different algorithms for unrelated protein systems. Although functional protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH.

  8. Structural Phase Transition in Adipic Acid

    Science.gov (United States)

    Srinivasa Gopalan, R.; Kumaradhas, P.; Kulkarni, G. U.

    1999-11-01

    The structure of adipic acid undergoing phase transition at ∼136 K has been investigated using single-crystal x-ray diffraction. On lowering the temperature, the a parameter of the room temperature monoclinic cell decreases by ∼0.25 Å. Accompanying the transition, the b parameter nearly triples while a reverts back to the room temperature value. Two-thirds of the molecules in the structure loses center of symmetry. Packing diagrams of the high- and low-temperature phases on superposition reveal that there exist alternating domains perpendicular to the b direction, which contain molecules with and without symmetry. Unsymmetric molecules show displacements along the ac diagonal. Intermolecular hydrogen contacts involving carboxylic oxygens and the methylene hydrogens seem to increase interchain interactions in the low-temperature phase.

  9. Optimal control of transitions between nonequilibrium steady states.

    Directory of Open Access Journals (Sweden)

    Patrick R Zulkowski

    Full Text Available Biological systems fundamentally exist out of equilibrium in order to preserve organized structures and processes. Many changing cellular conditions can be represented as transitions between nonequilibrium steady states, and organisms have an interest in optimizing such transitions. Using the Hatano-Sasa Y-value, we extend a recently developed geometrical framework for determining optimal protocols so that it can be applied to systems driven from nonequilibrium steady states. We calculate and numerically verify optimal protocols for a colloidal particle dragged through solution by a translating optical trap with two controllable parameters. We offer experimental predictions, specifically that optimal protocols are significantly less costly than naive ones. Optimal protocols similar to these may ultimately point to design principles for biological energy transduction systems and guide the design of artificial molecular machines.

  10. Vibrational nonadiabaticity and tunneling effects in transition state theory

    International Nuclear Information System (INIS)

    Marcus, R.A.

    1979-01-01

    The usual quantum mechanical derivation of transition state theory is a statistical one (a quasi-equilibrium is assumed) or dynamical. The typical dynamical one defines a set of internal states and assumes vibrational adiabaticity. Effects of nonadiabaticity before and after the transition state are included in the present derivation, assuming a classical treatment of the reaction coordinate. The relation to a dynamical derivation of classical mechanical transition state theory is described, and tunneling effects are considered

  11. Affinity improvement of a therapeutic antibody by structure-based computational design: generation of electrostatic interactions in the transition state stabilizes the antibody-antigen complex.

    Directory of Open Access Journals (Sweden)

    Masato Kiyoshi

    Full Text Available The optimization of antibodies is a desirable goal towards the development of better therapeutic strategies. The antibody 11K2 was previously developed as a therapeutic tool for inflammatory diseases, and displays very high affinity (4.6 pM for its antigen the chemokine MCP-1 (monocyte chemo-attractant protein-1. We have employed a virtual library of mutations of 11K2 to identify antibody variants of potentially higher affinity, and to establish benchmarks in the engineering of a mature therapeutic antibody. The most promising candidates identified in the virtual screening were examined by surface plasmon resonance to validate the computational predictions, and to characterize their binding affinity and key thermodynamic properties in detail. Only mutations in the light-chain of the antibody are effective at enhancing its affinity for the antigen in vitro, suggesting that the interaction surface of the heavy-chain (dominated by the hot-spot residue Phe101 is not amenable to optimization. The single-mutation with the highest affinity is L-N31R (4.6-fold higher affinity than wild-type antibody. Importantly, all the single-mutations showing increase affinity incorporate a charged residue (Arg, Asp, or Glu. The characterization of the relevant thermodynamic parameters clarifies the energetic mechanism. Essentially, the formation of new electrostatic interactions early in the binding reaction coordinate (transition state or earlier benefits the durability of the antibody-antigen complex. The combination of in silico calculations and thermodynamic analysis is an effective strategy to improve the affinity of a matured therapeutic antibody.

  12. Geometric structure and information change in phase transitions

    Science.gov (United States)

    Kim, Eun-jin; Hollerbach, Rainer

    2017-06-01

    We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L , which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD | and D-1 /2 in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).

  13. Reliable Transition State Searches Integrated with the Growing String Method.

    Science.gov (United States)

    Zimmerman, Paul

    2013-07-09

    The growing string method (GSM) is highly useful for locating reaction paths connecting two molecular intermediates. GSM has often been used in a two-step procedure to locate exact transition states (TS), where GSM creates a quality initial structure for a local TS search. This procedure and others like it, however, do not always converge to the desired transition state because the local search is sensitive to the quality of the initial guess. This article describes an integrated technique for simultaneous reaction path and exact transition state search. This is achieved by implementing an eigenvector following optimization algorithm in internal coordinates with Hessian update techniques. After partial convergence of the string, an exact saddle point search begins under the constraint that the maximized eigenmode of the TS node Hessian has significant overlap with the string tangent near the TS. Subsequent optimization maintains connectivity of the string to the TS as well as locks in the TS direction, all but eliminating the possibility that the local search leads to the wrong TS. To verify the robustness of this approach, reaction paths and TSs are found for a benchmark set of more than 100 elementary reactions.

  14. Structural phase transition and electronic properties in samarium chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Y. S., E-mail: yspanwar2011@gmail.com [Department of Physics, Govt. New Science College Dewas-455001 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Pataiya, J.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

  15. Antiferrodistortive phase transitions and ground state of PZT ceramics

    International Nuclear Information System (INIS)

    Pandey, Dhananjai

    2013-01-01

    The ground state of the technologically important Pb(Zr x Ti (1-x) )O 3 , commonly known as PZT, ceramics is currently under intense debate. The phase diagram of this material shows a morphotropic phase boundary (MPB) for x∼0.52 at 300K, across which a composition induced structural phase transition occurs leading to maximization of the piezoelectric properties. In search for the true ground state of the PZT in the MPB region, Beatrix Noheda and coworkers first discovered a phase transition from tetragonal (space group P4mm) to an M A type monoclinic phase (space group Cm) at low temperatures for x=0.52. Soon afterwards, we discovered yet another low temperature phase transition for the same composition in which the M A type (Cm) monoclinic phase transforms to another monoclinic phase with Cc space group. We have shown that the Cm to Cc phase transition is an antiferrodistortive (AFD) transition involving tilting of oxygen octahedra leading to unit cell doubling and causing appearance of superlattice reflections which are observable in the electron and neutron diffraction patterns only and not in the XRD patterns, as a result of which Noheda and coworkers missed the Cc phase in their synchrotron XRD studies at low temperatures. Our findings were confirmed by leading groups using neutron, TEM, Raman and high pressure diffraction studies. The first principles calculations also confirmed that the true ground state of PZT in the MPB region has Cc space group. However, in the last couple of years, the Cc space group of the ground state has become controversial with an alternative proposal of R3c as the space group of the ground state phase which is proposed to coexist with the metastable Cm phase. In order to resolve this controversy, we recently revisited the issue using pure PZT and 6% Sr 2+ substituted PZT, the latter samples show larger tilt angle on account of the reduction in the average cationic radius at the Pb 2+ site. Using high wavelength neutrons and high

  16. Probing the transition state for nucleic acid hybridization using phi-value analysis.

    Science.gov (United States)

    Kim, Jandi; Shin, Jong-Shik

    2010-04-27

    Genetic regulation by noncoding RNA elements such as microRNA and small interfering RNA (siRNA) involves hybridization of a short single-stranded RNA with a complementary segment in a target mRNA. The physical basis of the hybridization process between the structured nucleic acids is not well understood primarily because of the lack of information about the transition-state structure. Here we use transition-state theory, inspired by phi-value analysis in protein folding studies, to provide quantitative analysis of the relationship between changes in the secondary structure stability and the activation free energy. Time course monitoring of the hybridization reaction was performed under pseudo-steady-state conditions using a single fluorophore. The phi-value analysis indicates that the native secondary structure remains intact in the transition state. The nativelike transition state was confirmed via examination of the salt dependence of the hybridization kinetics, indicating that the number of sodium ions associated with the transition state was not substantially affected by changes in the native secondary structure. These results propose that hybridization between structured nucleic acids undergoes a transition state leading to formation of a nucleation complex and then is followed by sequential displacement of preexisting base pairings involving successive small energy barriers. The proposed mechanism might provide new insight into physical processes during small RNA-mediated gene silencing, which is essential to selection of a target mRNA segment for siRNA design.

  17. Small angle neutron scattering studies of the vortex lattice in the UPt3 mixed state: Direct structural evidence for the B->C transition

    DEFF Research Database (Denmark)

    Yaron, U.; Gammel, P.L.; Boebinger, G.S.

    1997-01-01

    Small angle neutron scattering studies of the flux line lattice (FLL) in UPt3 for fields H perpendicular to c provide direct microscopic evidence for the 5 kOe B --> C transition. We find a pronounced maximum in the longitudinal correlation length of the FLL at the transition and an abrupt change...... in the field dependence of the scattered intensity which can be interpreted as a 15% decrease in the coherence length and a 9% increase in the penetration depth, consistent with discontinuities in the critical fields. Finally, in the low field phase, the FLL distortion evolves roughly linearly with field...

  18. Microscopic model of the glass transition and the glassy state

    International Nuclear Information System (INIS)

    Shukla, P.

    1982-07-01

    A microscopic model of the glass transition and the glassy state is presented. It is exactly solvable, and offers a unified view of the equilibrium and non-equilibrium aspects of the glass transition. It also provides a statistical-mechanical justification of the irreversible thermodynamic models of the glass transition proposed earlier. (author)

  19. Pressure Effect on the Structural Transition and Suppression of the High-Spin State in the Triple-Layer T;#8242;-La[subscript 4]Ni[subscript 3]O[subscript 8

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, J.-G.; Zhou, J.-S.; Goodenough, J.B.; Zhou, H.D.; Matsubayashi, K.; Uwatoko, Y.; Kong, P.P.; Jin, C.Q.; Yang, W.G.; Shen, G.Y. (U of Tokyo); (CIW); (FSU); (Chinese Aca. Sci.); (Texas)

    2012-07-25

    We report a comprehensive high-pressure study on the triple-layer T{prime}-La{sub 4}Ni{sub 3}O{sub 8} with a suite of experimental probes, including structure determination, magnetic, and transport properties up to 50 GPa. Consistent with a recent ab inito calculation, application of hydrostatic pressure suppresses an insulator-metal spin-state transition at P{sub c} {approx} 6 GPa. However, a low-spin metallic phase does not emerge after the high-spin state is suppressed to the lowest temperature. For P > 20 GPa, the ambient T{prime} structure transforms gradually to a T-type structure, which involves a structural reconstruction from fluorite La-O{sub 2}-La blocks under low pressures to rock-salt LaO-LaO blocks under high pressures. Absence of the metallic phase under pressure has been discussed in terms of local displacements of O{sup 2-} ions in the fluorite block under pressure before a global T phase is established.

  20. M1 transitions between superdeformed states in 195Tl

    International Nuclear Information System (INIS)

    Zheng Xing; Xingqu Chen; Xiaochun Wang

    1996-01-01

    Using a triaxial-particle-rotor model, the quadrupole and dipole transition energies, kinematic and dynamic moments of inertia, electromagnetic transition probabilities and the relative intensity of the E2 γ-transitions are calculated for superdeformed bands in 195 Tl. A strong perturbation effect of rotation on transition energies and M1 and E2 transitions of superdeformed states is investigated. The total M1 transitions, enhanced by internal conversion, are expected to compete strongly with the E2 γ-ray at low spins in the superdeformed 195 Tl nucleus. (author)

  1. Modeling Enzymatic Transition States by Force Field Methods

    DEFF Research Database (Denmark)

    Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank

    2009-01-01

    The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...... by various electronic structure methods, where part of the enzyme is represented by a force field description and the effects of the solvent are represented by a continuum model. The relative energies vary by several hundreds of kJ/mol between the transition structures, and tests showed that a large part...

  2. Improving Upon String Methods for Transition State Discovery.

    Science.gov (United States)

    Chaffey-Millar, Hugh; Nikodem, Astrid; Matveev, Alexei V; Krüger, Sven; Rösch, Notker

    2012-02-14

    Transition state discovery via application of string methods has been researched on two fronts. The first front involves development of a new string method, named the Searching String method, while the second one aims at estimating transition states from a discretized reaction path. The Searching String method has been benchmarked against a number of previously existing string methods and the Nudged Elastic Band method. The developed methods have led to a reduction in the number of gradient calls required to optimize a transition state, as compared to existing methods. The Searching String method reported here places new beads on a reaction pathway at the midpoint between existing beads, such that the resolution of the path discretization in the region containing the transition state grows exponentially with the number of beads. This approach leads to favorable convergence behavior and generates more accurate estimates of transition states from which convergence to the final transition states occurs more readily. Several techniques for generating improved estimates of transition states from a converged string or nudged elastic band have been developed and benchmarked on 13 chemical test cases. Optimization approaches for string methods, and pitfalls therein, are discussed.

  3. Factorised steady states and condensation transitions in ...

    Indian Academy of Sciences (India)

    Systems driven out of equilibrium can often exhibit behaviour not seen in systems in thermal equilibrium – for example phase transitions in one-dimensional systems. In this talk I will review a simple model of a nonequilibrium system known as the `zero-range process' and its recent developments. The nonequilibrium ...

  4. Arab States in Transition | IDRC - International Development ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    ... and investigate the interplay between political and economic factors. Workshops will be convened involving experts, activists, policymakers and other actors involved in their country's transition. The workshops will allow the participants to define the problems as they see them, and point the researchers in new directions.

  5. Kinetic study on alkaline hydrolysis of Y-substituted phenyl X-substituted benzenesulfonates: Effects of changing nucleophile from azide to hydroxide ion on reactivity and transition-state structure

    International Nuclear Information System (INIS)

    Moon, Ji Hyun; Kim, Min Young; Han, So Yeop; Um, Ik Hwan

    2015-01-01

    Second-order rate constants (math formula) for alkaline hydrolysis of 2,4-dinitrophenyl X-substituted benzenesulfonates (1a–1f) and Y-substituted phenyl 4-nitrobezenesulfonates (2a–2g) have been measured spectrophotometrically. Comparison of math formula with the math formula values reported previously for the corresponding reactions with math formula has revealed that OH [BOND] is only 10 3 -fold more reactive than math formula, although the former is 11 pK a units more basic than the latter. The Yukawa–Tsuno plot for the reactions of 1a–1f results in an excellent linear correlation with ρ X  = 2.09 and r = 0.41. The Brønsted-type plot for the reactions of 2a–2g is linear with β lg  = −0.51, which is typical for reactions reported to proceed through a concerted mechanism. The Yukawa–Tsuno plot for the reactions of 2a–2g exhibits excellent linearity with ρ Y  = 1.85 and r = 0.25, indicating that a partial negative charge develops on the O atom of the leaving group in the transition state. Thus, the alkaline hydrolysis of 1a–1f and 2a–2g has been concluded to proceed through a concerted mechanism. Comparison of the ρ X and β lg values for the reactions with math formula ions suggests that the reactions with hydroxide ion proceed through a tighter transition-state structure than those with azide ion

  6. Quantifying the limits of transition state theory in enzymatic catalysis.

    Science.gov (United States)

    Zinovjev, Kirill; Tuñón, Iñaki

    2017-11-21

    While being one of the most popular reaction rate theories, the applicability of transition state theory to the study of enzymatic reactions has been often challenged. The complex dynamic nature of the protein environment raised the question about the validity of the nonrecrossing hypothesis, a cornerstone in this theory. We present a computational strategy to quantify the error associated to transition state theory from the number of recrossings observed at the equicommittor, which is the best possible dividing surface. Application of a direct multidimensional transition state optimization to the hydride transfer step in human dihydrofolate reductase shows that both the participation of the protein degrees of freedom in the reaction coordinate and the error associated to the nonrecrossing hypothesis are small. Thus, the use of transition state theory, even with simplified reaction coordinates, provides a good theoretical framework for the study of enzymatic catalysis. Copyright © 2017 the Author(s). Published by PNAS.

  7. Religion, state, society and identity in transition: Ukraine

    NARCIS (Netherlands)

    van der Laarse, R.; Cherenkov, M.N.; Proshak, V.V.; Mykhalchuk, T.

    2015-01-01

    State-society-identity relations could be defined as interaction(s) between state institutions, societal groups and individuals living within the borders of a (political) community/ state. These relations are never static, but vibrant, being in constant transition under the influence of cultural,

  8. Policy to Performance: State ABE Transition Systems Report. Transitioning Adults to Opportunity

    Science.gov (United States)

    Alamprese, Judith A.

    2012-01-01

    The U.S. Department of Education's Policy to Performance project was funded in 2009 to build the capacity of state adult basic education (ABE) staff to develop and implement policies and practices that would support an ABE transition system. Policy to Performance states were selected though a competitive process. State adult education directors…

  9. Changing state structures: Outside in

    Science.gov (United States)

    Krasner, Stephen D.

    2011-01-01

    In explaining the development of institutional structures within states, social science analysis has focused on autochthonous factors and paid less attention to the way in which external factors, especially purposive agent-directed as opposed to more general environmental factors, can influence domestic authority structures. For international relations scholarship, this lacunae is particularly troubling or perhaps, just weird. If the international system is anarchical, then political leaders can pursue any policy option. In some cases, the most attractive option would be conventional state to state interactions, diplomacy, or war. In other instances, however, changing the domestic authority structures of other states might be more appealing. In some cases, domestic authority structures have been influenced through bargaining, and in others through power. Power may reflect either explicit agent-oriented decisions or social processes that reflect the practices, values, and norms of more powerful entities. PMID:22198756

  10. Magnetic Ground State Properties of Transition Metals

    DEFF Research Database (Denmark)

    Andersen, O. K.; Madsen, J.; Poulsen, U. K.

    1977-01-01

    We review a simple one-electron theory of the magnetic and cohesive properties of ferro- and nearly ferromagnetic transition metals at 0 K. The theory is based on the density functional formalism, it makes use of the local spin density and atomic sphere approximations and it may, with further...... approximations, be reduced to the Stoner model. Results for the volume dependence of the ferromagnetic moment and the electronic pressure of bcc, fcc and hcp Fe are presented, together with theoretical values for the equilibrium atomic volume, the bulk modulus, the ferromagnetic moment, the spin susceptibility...

  11. Gamma transitions between compound states in spherical nuclei

    International Nuclear Information System (INIS)

    Kadmenskij, S.G.; Markushev, V.P.; Furman, V.I.

    1980-01-01

    Average values of the reduced γ widths and their dispersions are investigated, basing on the Wigner statistical matrix method, for γ transitions from a compound state c into a less-energy excited state f of an arbitrary complexity in spherical nuclei. It is shown that in all the cases of practical interest the Porter-Thomas distribution is valid for the γ widths. It is found that in the γ transitions between compound states c and c' with Esub(γ) <= 2 MeV the dominating role is played by the M1 transitions due to the main multiquasiparticle states of c, and by the E1 transitions, due to small components of the state c. In framework of the existent theoretical schemes it is shown that the strength functions of the M1 and E1 transitions between the compound states with Esub(γ) <2 MeV are close. It is deduced thet the variant of the M1 transitions is preferable in view of the experimental results on the (n, γα) reactions induced by thermal and resonance neutrons

  12. Computation of the Structure Factor of Some Transition Liquid Metals

    African Journals Online (AJOL)

    Applying the solution of the Percus-Yevic equation to a one component hard sphere system and using the recently developed potential for liquid transition liquid metals, the structure factor of transition liquid metals were computed. The peak height and peak position of the structure factor of the liquid metals were studied.

  13. Pressure-induced structural transition of nonionic micelles

    Indian Academy of Sciences (India)

    increased. On addition of KF, rod-like micelles exist at ambient pressure, which results in rod-like to lamellar structural transition at a much lower pressure in the presence of KF. Micellar structural transitions have been observed to be reversible. Keywords. Micelles; dynamic light scattering, small angle neutron scattering.

  14. Magmatic and solid state structures of the Abu Ziran pluton: Deciphering transition from thrusting to extension in the Eastern Desert of Egypt

    Science.gov (United States)

    Fritz, Harald; Loizenbauer, Jürgen; Wallbrecher, Eckart

    2014-11-01

    The 606 Ma old Abu Ziran granite of the Eastern Desert of Egypt intruded the southern margin of the Meatiq dome in a sinistral shear extensional setting. Its emplacement was enabled by a system of NW-trending sinistral shears, related Riedel shears and N-S extensional shear zones and faults. Magmatic flow was east-directed and controlled by Riedel shears that progressively rotated to an orientation favourable for extension. Strain markers that document magmatic flow show eastward decreasing strain together with strain increase from pluton centre to margins. This is explained by Newtonian flow between non-parallel plates and differences in flow velocities across the pluton. Solid state fabrics including shear fabrics, orientation of late magmatic dykes and quartz tension gashes, together with quartz C-axes distributions, document southward extensional shear within the solidified pluton and adjacent host rocks. Extensional shear is correlated with exhumation of the Meatiq dome coeval and soon after pluton solidification (585 Ma). Pressure temperature evolutionary paths, derived from fluid inclusions, show a clockwise path with exhumation by isothermal decompression in the Meatiq dome. By contrast, the overlying volcanosedimentary nappes experienced an anti-clockwise path released by temperature rise due to pluton emplacement followed by isobaric cooling. Quartz fabrics indicate high-temperature coaxial N-S flow in the northern Meatiq dome and lower-temperature, non-coaxial southward flow within the overlaying superficial nappe. This is explained by the exhumation process itself that progressively localised into simple shear domains when rocks approached higher crustal levels. Late extension at ca. 580 Ma was pure shear dominated and resulted in reversal of shear, now dextral, in the western Meatiq shear zone.

  15. Detroit regional transit legal structures and governance.

    Science.gov (United States)

    2014-03-01

    Effective governance of transit systems is created through a qualified, representative, informed, diverse, and committed board of : directors that is ultimately accountable for the financial performance and quality of the service in the designated re...

  16. Determining Transition State Geometries in Liquids Using 2D-IR

    Energy Technology Data Exchange (ETDEWEB)

    Harris, Charles; Cahoon, James F.; Sawyer, Karma R.; Schlegel, Jacob P.; Harris, Charles B.

    2007-12-11

    Many properties of chemical reactions are determined by the transition state connecting reactant and product, yet it is difficult to directly obtain any information about these short-lived structures in liquids. We show that two-dimensional infrared (2D-IR) spectroscopy can provide direct information about transition states by tracking the transformation of vibrational modes as a molecule crossed a transition state. We successfully monitored a simple chemical reaction, the fluxional rearrangement of Fe(CO)5, in which the exchange of axial and equatorial CO ligands causes an exchange of vibrational energy between the normal modes of the molecule. This energy transfer provides direct evidence regarding the time scale, transition state, and mechanism of the reaction.

  17. State spaces of orthomodular structures

    OpenAIRE

    Navara, Mirko

    2000-01-01

    We present several known and one new description of orthomodular structures (orthomodular lattices, orthomodular posets and orthoalgebras). Originally, orthomodular structures were viewed as pasted families of Boolean algebras. Here we introduce semipasted families of Boolean algebras as an alternative description which is not as detailed, but substantially simplex. Semipasted families of Boolean algebras correspond to orthomodular structures in such a way that states and evaluation functiona...

  18. Structural Transitions of Solvent-Free Oligomer-Grafted Nanoparticles

    KAUST Repository

    Chremos, Alexandros

    2011-09-01

    Novel structural transitions of solvent-free oligomer-grafted nanoparticles are investigated by using molecular dynamics simulations of a coarse-grained bead-spring model. Variations in core size and grafting density lead to self-assembly of the nanoparticles into a variety of distinct structures. At the boundaries between different structures, the nanoparticle systems undergo thermoreversible transitions. This structural behavior, which has not been previously reported, deviates significantly from that of simple liquids. The reversible nature of these transitions in solvent-free conditions offers new ways to control self-assembly of nanoparticles at experimentally accessible conditions. © 2011 American Physical Society.

  19. Factorised steady states and condensation transitions in ...

    Indian Academy of Sciences (India)

    Scotland. E-mail: martin@ph.ed.ac.uk. Abstract. Systems driven out of equilibrium can often exhibit behaviour not seen in systems in thermal equilibrium – for example phase ... weights rather it will be a nonequilibrium steady state. ... particular cases are: if u(m) = m then the dynamics of each particle is independent.

  20. Metallacyclopentadienes: structural features and coordination in transition metal complexes

    International Nuclear Information System (INIS)

    Dolgushin, Fedor M; Yanovsky, Aleksandr I; Antipin, Mikhail Yu

    2004-01-01

    Results of structural studies of polynuclear transition metal complexes containing the metallacyclopentadiene fragment are overviewed. The structural features of the complexes in relation to the nature of the substituents in the organic moiety of the metallacycles, the nature of the transition metals and their ligand environment are analysed. The main structural characteristics corresponding to different modes of coordination of metallacyclopentadienes to one or two additional metal centres are revealed.

  1. TPmsm: Estimation of the Transition Probabilities in 3-State Models

    Directory of Open Access Journals (Sweden)

    Artur Araújo

    2014-12-01

    Full Text Available One major goal in clinical applications of multi-state models is the estimation of transition probabilities. The usual nonparametric estimator of the transition matrix for non-homogeneous Markov processes is the Aalen-Johansen estimator (Aalen and Johansen 1978. However, two problems may arise from using this estimator: first, its standard error may be large in heavy censored scenarios; second, the estimator may be inconsistent if the process is non-Markovian. The development of the R package TPmsm has been motivated by several recent contributions that account for these estimation problems. Estimation and statistical inference for transition probabilities can be performed using TPmsm. The TPmsm package provides seven different approaches to three-state illness-death modeling. In two of these approaches the transition probabilities are estimated conditionally on current or past covariate measures. Two real data examples are included for illustration of software usage.

  2. GENESIS - The GENEric SImulation System for Modelling State Transitions.

    Science.gov (United States)

    Gillman, Matthew S

    2017-09-20

    This software implements a discrete time Markov chain model, used to model transitions between states when the transition probabilities are known a priori . It is highly configurable; the user supplies two text files, a "state transition table" and a "config file", to the Perl script genesis.pl. Given the content of these files, the script generates a set of C++ classes based on the State design pattern, and a main program, which can then be compiled and run. The C++ code generated is based on the specification in the text files. Both multiple branching and bi-directional transitions are allowed. The software has been used to model the natural histories of colorectal cancer in Mexico. Although written primarily to model such disease processes, it can be used in any process which depends on discrete states with known transition probabilities between those states. One suitable area may be in environmental modelling. A test suite is supplied with the distribution. Due to its high degree of configurability and flexibility, this software has good re-use potential. It is stored on the Figshare repository.

  3. Hypersensitive transition spectrum of f-element and coordination structure

    International Nuclear Information System (INIS)

    Cao Xuan; Song Chongli; Zhu Youngjun

    1992-10-01

    Some f-f transitions of Ln(An) metallic ions have particular super-sensitivity to the change of coordination environments. This is called super-sensitive transitions. Based on the irreducible tensor operator method, a computation model and corresponding computer program for calculating the hypersensitive transition spectrum of f-element were developed. By comparing the theoretical spectra of all possible coordination structures with experimental one, the possible coordination structures of complex can be determined. The coordination structures of Nd 3+ , Er 3 + hydrate and their extraction complex with H(DEHP) were successfully determined by this method, and the experimental spectra were also assigned

  4. Structural phase transitions and piezoelectric anomalies in ordered ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 30; Issue 4. Structural phase transitions and piezoelectric anomalies in ordered Sc0.5Ga0.5N alloys ... This alloy is found to exhibit a tremendous piezoelectric response, associated with a phase transition from nonpolar 63/(6h) space group to a polar ...

  5. First order magneto-structural transition in functional magnetic ...

    Indian Academy of Sciences (India)

    The key features of this magneto-structural transition are phase-coexistence and metastability. This generality is highlighted with experimental results obtained in a particular class of materials. A generalized framework of disorder influenced first order phase transition is introduced to understand the interesting experimental ...

  6. Complexity and state-transitions in social dependence networks

    Directory of Open Access Journals (Sweden)

    Giuliano Pistolesi

    2001-01-01

    Full Text Available Computation of complexity in Social Dependence Networks is an interesting research domain to understand evolution processes and group exchange dynamics in natural and artificial intelligent Multi-Agent Systems. We perform an agent-based simulation by NET-PLEX (Conte and Pistolesi, 2000, a new software system able both to build interdependence networks tipically emerging in Multi-Agent System scenarios and to investigate complexity phenomena, i.e., unstability and state-transitions like Hopf bifurcation (Nowak and Lewenstein, 1994, and to describe social self organization phenomena emerging in these artificial social systems by means of complexity measures similar to those introduced by Hubermann and Hogg (1986. By performing analysis of complexity in these kind of artificial societies we observed interesting phenomena in emerging organizations that suggest state-transitions induced by critical configurations of parameters describing the social system similar to those observed in many studies on state-transitions in bifurcation chaos (Schuster, 1988; Ruelle, 1989.

  7. Structure determination at room temperature and phase transition ...

    Indian Academy of Sciences (India)

    Unknown

    displacement of Bi atoms along the 'a' axis might be responsible for ferroelectricity in these compounds. The high temperature X-ray data above Tc indicate no structural transition for A = Ba and Pb while A = Sr transforms to the tetragonal structure. Keywords. ab initio structure; powder XRD; Rietveld refinement; Aurivillius ...

  8. Influences of P doping on magnetic phase transition and structure in MnCoSi ribbon

    Science.gov (United States)

    Du, Qian-Heng; Chen, Guo-Fu; Yang, Wen-Yun; Hua, Mu-Xin; Du, Hong-Lin; Wang, Chang-Sheng; Liu, Shun-Quan; Hang, Jing-Zhi; Zhou, Dong; Zhang, Yan; Yan, Jin-Bo

    2015-06-01

    The structure and magnetic properties of MnCoSi1- x Px (x = 0.05-0.50) are systematically investigated. With P content increasing, the lattice parameter a increases monotonically while both b and c decrease. At the same time, the temperature of metamagnetic transition from a low-temperature non-collinear ferromagnetic state to a high-temperature ferromagnetic state decreases and a new magnetic transition from a higher-magnetization ferromagnetic state to a lower-magnetization ferromagnetic state is observed in each of these compounds for the first time. This is explained by the changes of crystal structure and distance between Mn and Si atoms with the increase of temperature according to the high-temperature XRD result. The metamagnetic transition is found to be a second-order magnetic transition accompanied by a low inversed magnetocaloric effect (1.0 J·kg-1·K-1 at 5 T) with a large temperature span (190 K at 5 T) compared with the scenario of MnCoSi. The changes in the order of metamagnetic transition and structure make P-doped MoCoSi compounds good candidates for the study of magnetoelastic coupling and the modulation of magnetic phase transition. Project supported by the National Natural Science Foundation of China (Grant No. 11275013), the Fund from the National Physics Laboratory, China Academy of Engineering Physics (Grant No. 2013DB01), and the National Key Basic Research Program of China (Grant No. 2010CB833104).

  9. Johari-Goldstein Relaxation Far Below Tg: Experimental Evidence for the Gardner Transition in Structural Glasses?

    Science.gov (United States)

    Geirhos, K.; Lunkenheimer, P.; Loidl, A.

    2018-02-01

    Experimental evidence for the Gardner transition, theoretically predicted to arise deep in the glassy state of matter, is scarce. At this transition, the energy landscape sensed by the particles forming the glass is expected to become more complex. In the present Letter, we report the dielectric response of two typical glass formers with well-pronounced Johari-Goldstein β relaxation, following this response down to unprecedented low temperatures, far below the glass transition. As the Johari-Goldstein process is believed to arise from the local structure of the energy landscape, its investigation seems an ideal tool to seek evidence for the Gardner transition. Indeed, we find an unusual broadening of the β relaxation below about 110 K for sorbitol and 100 K for xylitol, in excess of the expected broadening arising from a distribution of energy barriers. These results are well consistent with the presence of the Gardner transition in canonical structural glass formers.

  10. Transition state theory demonstrated at the micron scale with out-of-equilibrium transport in a confined environment

    DEFF Research Database (Denmark)

    Vestergaard, Christian L.; Mikkelsen, Morten Bo Lindholm; Reisner, Walter

    2016-01-01

    Transition state theory (TST) provides a simple interpretation of many thermally activated processes. It applies successfully on timescales and length scales that differ several orders of magnitude: to chemical reactions, breaking of chemical bonds, unfolding of proteins and RNA structures...

  11. seniority changing transitions in yrast states and systematics of Sn ...

    Indian Academy of Sciences (India)

    Bhoomika Maheshwari

    2017-10-26

    Oct 26, 2017 ... 1 states; Sn isotopes; generalized seniority; odd-tensor E3 transitions; shell model. PACS Nos 23.20.Js; 27.60.+j; 21.60.Cs. 1. Introduction. Symmetries in physics play a fundamental role in the theoretical description of a wide range of phenomena and are particularly useful in systematizing the prop-.

  12. Tracking the embryonic stem cell transition from ground state pluripotency

    NARCIS (Netherlands)

    Kalkan, T.; Olova, N.; Roode, M.; Mulas, C.; Lee, H.J.; Nett, I.; Marks, H.; Walker, R.; Stunnenberg, H.; Lilley, K.S.; Nichols, J.; Reik, W.; Bertone, P.; Smith, A.

    2017-01-01

    Mouse embryonic stem (ES) cells are locked into self-renewal by shielding from inductive cues. Release from this ground state in minimal conditions offers a system for delineating developmental progression from naive pluripotency. Here we examined the initial transition process. The ES cell

  13. Religion, state, society and identity in transition Ukraine

    NARCIS (Netherlands)

    van der Laarse, R.; Cherenkov, M.N.; Proshak, V.V.; Mykhalchuk, T.

    2015-01-01

    BookCover Religion, state, society and identity in transition Ukraine Rob van der Laarse, Mykhailo N. Cherenkov, Vitaliy V. Proshak, and Tetiana Mykhalchuk, eds. Pages: 800 pages Shipping Weight: 1000 gram Published: 11-2015 Publisher: WLP Language: US ISBN (softcover) : 9789462402652 Product

  14. The Multi-state Latent Factor Intensity Model for Credit Rating Transitions

    NARCIS (Netherlands)

    Koopman, S.J.; Lucas, A.; Monteiro, A.

    2008-01-01

    A new empirical reduced-form model for credit rating transitions is introduced. It is a parametric intensity-based duration model with multiple states and driven by exogenous covariates and latent dynamic factors. The model has a generalized semi-Markov structure designed to accommodate many of the

  15. Converting Chair-like Transition States into Zig-Zag Projections A ...

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 9. Converting Chair-like Transition States into Zig-Zag Projections: A Method of Drawing Stereochemical Structures. Syed R Hussaini. Classroom Volume 19 Issue 9 September 2014 pp 846-850 ...

  16. Converting Chair-like Transition States into Zig-Zag Projections A ...

    Indian Academy of Sciences (India)

    IAS Admin

    Department of Chemistry and. Biochemistry. The University of Tulsa 800. South Tucker Driver. Tulsa, OK 74104, USA. Email: syedhussaini@utulsa.edu. A short and easy method for the conversion of chair-like transition states into zig-zag projections using planar cyclohexane structures, and also the concepts of change of.

  17. Nuclear structure with coherent states

    CERN Document Server

    Raduta, Apolodor Aristotel

    2015-01-01

    This book covers the essential features of a large variety of nuclear structure properties, both collective and microscopic in nature. Most of results are given in an analytical form thus giving deep insight into the relevant phenomena. Using coherent states as variational states, which allows a description in the classical phase space, or provides the generating function for a boson basis, is an efficient tool to account, in a realistic fashion, for many complex properties. A detailed comparison with all existing nuclear structure models provides readers with a proper framework and, at the same time, demonstrates the prospects for new developments. The topics addressed are very much of current concern in the field. The book will appeal to practicing researchers and, due to its self-contained account, can also be successfully read and used by new graduate students.

  18. 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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Qiao, Qin, E-mail: qqiao@ust.hk; Zhang, Hou-Dao [Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Huang, Xuhui, E-mail: xuhuihuang@ust.hk [Department of Chemistry, Division of Biomedical Engineering, Center of Systems Biology and Human Health, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); The HKUST Shenzhen Research Institute, Shenzhen (China)

    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.

  1. Liquid state properties of certain noble and transition metals

    International Nuclear Information System (INIS)

    Bhuiyan, G.M.; Rahman, A.; Khaleque, M.A.; Rashid, R.I.M.A.; Mujibur Rahman, S.M.

    1998-07-01

    Certain structural, thermodynamic and atomic transport properties of a number of liquid noble and transition metals are reported. The underlying theory combines together a simple form of the N-body potential and the thermodynamically self-consistent variational modified hypernetted chain (VMHNC) theory of liquid. The static structure factors calculated by using the VMHNC resemble the hard sphere (HS) values. Consequently the HS model is used to calculate the thermodynamic properties viz. specific heat, entropy, isothermal compressibility and atomic transport properties. (author)

  2. Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8

    KAUST Repository

    Zhang, Chen

    2014-09-04

    © 2014 American Chemical Society. Understanding the crystal-size dependence of both guest adsorption and structural transitions of nanoporous solids is crucial to the development of these materials. We find that nano-sized metal-organic framework (MOF) crystals have significantly different guest adsorption properties compared to the bulk material. A new methodology is developed to simulate the adsorption and transition behavior of entire MOF nanoparticles. Our simulations predict that the transition pressure significantly increases with decreasing particle size, in agreement with crystal-size-dependent experimental measurements of the N2-ZIF-8 system. We also propose a simple core-shell model to examine this effect on length scales that are inaccessible to simulations and again find good agreement with experiments. This study is the first to examine particle size effects on structural transitions in ZIFs and provides a thermodynamic framework for understanding the underlying mechanism.

  3. Transition state-finding strategies for use with the growing string method

    Science.gov (United States)

    Goodrow, Anthony; Bell, Alexis T.; Head-Gordon, Martin

    2009-06-01

    Efficient identification of transition states is important for understanding reaction mechanisms. Most transition state search algorithms require long computational times and a good estimate of the transition state structure in order to converge, particularly for complex reaction systems. The growing string method (GSM) [B. Peters et al., J. Chem. Phys. 120, 7877 (2004)] does not require an initial guess of the transition state; however, the calculation is still computationally intensive due to repeated calls to the quantum mechanics code. Recent modifications to the GSM [A. Goodrow et al., J. Chem. Phys. 129, 174109 (2008)] have reduced the total computational time for converging to a transition state by a factor of 2 to 3. In this work, three transition state-finding strategies have been developed to complement the speedup of the modified-GSM: (1) a hybrid strategy, (2) an energy-weighted strategy, and (3) a substring strategy. The hybrid strategy initiates the string calculation at a low level of theory (HF/STO-3G), which is then refined at a higher level of theory (B3LYP/6-31G∗). The energy-weighted strategy spaces points along the reaction pathway based on the energy at those points, leading to a higher density of points where the energy is highest and finer resolution of the transition state. The substring strategy is similar to the hybrid strategy, but only a portion of the low-level string is refined using a higher level of theory. These three strategies have been used with the modified-GSM and are compared in three reactions: alanine dipeptide isomerization, H-abstraction in methanol oxidation on VOx/SiO2 catalysts, and C-H bond activation in the oxidative carbonylation of toluene to p-toluic acid on Rh(CO)2(TFA)3 catalysts. In each of these examples, the substring strategy was proved most effective by obtaining a better estimate of the transition state structure and reducing the total computational time by a factor of 2 to 3 compared to the modified

  4. Pressure-induced topological phase transitions and structural transition in 1T-TiTe2 single crystal

    Science.gov (United States)

    Zhang, Min; Wang, Xiangqi; Rahman, Azizur; Zeng, Qunsong; Huang, Da; Dai, Rucheng; Wang, Zhongping; Zhang, Zengming

    2018-01-01

    High pressure in situ Raman scattering and electrical resistivity measurements were performed to investigate the phase transitions in a semimetal 1T-TiTe2 single crystal up to 17 GPa. Combining anomalous experimental results with the electronic band structures and Z2 topological invariants in calculations, two topological phase transitions and one structural phase transition were confirmed at 1.7 GPa, 3 GPa, and 8 GPa, respectively. These two topological transformations are due to the enhanced orbital hybridization followed by a few of band inversions near the Fermi level, and the further parity analysis manifested that the phases II and III correspond to a strong topological state and a weak topological state, respectively. The rich topology variation of 1T-TiTe2 under high pressure provides a potential candidate for understanding the relevant topology physics and probable applications. The current results also demonstrate that Raman spectroscopy and electrical transport measurements are efficient tools to detect the topological phase transition under high pressure.

  5. Structures and transitions in tungsten grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Frolov, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Zhu, Q. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Marian, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Rudd, R. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-02-07

    The objective of this study is to develop a computational methodology to predict structure, energies of tungsten grain boundaries as a function of misorientation and inclination. The energies and the mobilities are the necessary input for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

  6. Structural transition models for a class or irreversible aggregates

    International Nuclear Information System (INIS)

    Canessa, E.

    1995-02-01

    A progress report on two recent theoretical approaches proposed to understand the physics of irreversible fractal aggregates showing up a structural transition from a rather dense to a more multibranched growth is presented. In the first approach the transition is understood by solving the Poisson equation on a squared lattice. The second approach is based on the discretization of the Biharmonic equation. Within these models the transition appears when the growth velocity at the fractal surface presents a minimum. The effects of the surrounding medium and geometrical constraints for the seed particles are considered. By using the optical diffraction method, the structural transition is further characterized by a decrease in the fractal dimension for this peculiar class of aggregates. (author). 17 refs, 4 figs

  7. Minimal transition state charge stabilization of the oxyanion during peptide bond formation by the ribosome.

    Science.gov (United States)

    Carrasco, Nicolas; Hiller, David A; Strobel, Scott A

    2011-12-06

    Peptide bond formation during ribosomal protein synthesis involves an aminolysis reaction between the aminoacyl α-amino group and the carbonyl ester of the growing peptide via a transition state with a developing negative charge, the oxyanion. Structural and molecular dynamic studies have suggested that the ribosome may stabilize the oxyanion in the transition state of peptide bond formation via a highly ordered water molecule. To biochemically investigate this mechanistic hypothesis, we estimated the energetic contribution to catalytic charge stabilization of the oxyanion using a series of transition state mimics that contain different charge distributions and hydrogen bond potential on the functional group mimicking the oxyanion. Inhibitors containing an oxyanion mimic that carried a neutral charge and a mimic that preserved the negative charge but could not form hydrogen bonds had less than a 3-fold effect on inhibitor binding affinity. These observations argue that the ribosome provides minimal transition state charge stabilization to the oxyanion during peptide bond formation via the water molecule. This is in contrast to the substantial level of oxyanion stabilization provided by serine proteases. This suggests that the oxyanion may be neutralized via a proton shuttle, resulting in an uncharged transition state.

  8. Structural transition of force chains observed by mechanical spectroscopy

    OpenAIRE

    Wang, Wan-Jing; Yang, Kai-Wei; Wu, Xue-Bang; Wang, Yu-Bing; Zhu, Zhen-Gang

    2008-01-01

    The dissipation properties of a fine sand system are investigated by a low-frequency mechanical spectroscopy. The experiments show many interesting profiles of the relative energy dissipation, which imply that some structural transition of force chains in dense granular media has occurred. The following data and discussion indicate that the transition of force chains will lead to the small deformation of arrangement in the granular system, which is responsible for the historical effects. We h...

  9. Acoustic emissions from unsteady transitional boundary layer flow structures

    Science.gov (United States)

    Marboe, Richard Chostner

    The acoustic radiation contribution of boundary layer flow structures has long been the subject of debate. The research described critically examines the popular approaches to modeling the radiation mechanisms and attempts to bring some degree of closure to the physical and practical significance of noise and pseudo-noise originating in the laminar-to-turbulent transition zone within a natural boundary layer. This includes improving models to include recent computational and experimental statistics, evaluation of model sensitivities to input parameters, and applicability to situations of engineering relevance. Prior efforts to model wall pressure fluctuation statistics resulting from boundary layer transition zone flow structures allow further development of direct radiation prediction codes. Several refinements were made to theoretical models for directly radiated noise based upon the Liepmann analogy for fluctuating displacement thickness including the incorporation of a semi- empirically derived space-time correlation function for the intermittency indicator. A similar two-fluids model uses a Lighthill acoustic analogy. Radiation by vortex structures and direct numerical simulation methods are reviewed to help define their useful role in predicting sound radiation from transition. The role of pressure gradient in axisymmetric body flows, flat plate flows, and over hydrofoils is investigated. A quiet airflow facility was developed to measure the direct acoustic radiation from a naturally transitioning boundary layer. Real-time acoustic intensity measurement instrumentation was developed if measurements of isolated spots in otherwise laminar flow had been necessary. This technique uses a hot film signal from the transition structure to obtain the coherent output intensity (COI). Model predictions are compared to the measured acoustic radiation from a naturally transitioning boundary layer. Radiated noise measurements isolating the direct transition zone radiation

  10. Transition state for the NSD2-catalyzed methylation of histone H3 lysine 36.

    Science.gov (United States)

    Poulin, Myles B; Schneck, Jessica L; Matico, Rosalie E; McDevitt, Patrick J; Huddleston, Michael J; Hou, Wangfang; Johnson, Neil W; Thrall, Sara H; Meek, Thomas D; Schramm, Vern L

    2016-02-02

    Nuclear receptor SET domain containing protein 2 (NSD2) catalyzes the methylation of histone H3 lysine 36 (H3K36). It is a determinant in Wolf-Hirschhorn syndrome and is overexpressed in human multiple myeloma. Despite the relevance of NSD2 to cancer, there are no potent, selective inhibitors of this enzyme reported. Here, a combination of kinetic isotope effect measurements and quantum chemical modeling was used to provide subangstrom details of the transition state structure for NSD2 enzymatic activity. Kinetic isotope effects were measured for the methylation of isolated HeLa cell nucleosomes by NSD2. NSD2 preferentially catalyzes the dimethylation of H3K36 along with a reduced preference for H3K36 monomethylation. Primary Me-(14)C and (36)S and secondary Me-(3)H3, Me-(2)H3, 5'-(14)C, and 5'-(3)H2 kinetic isotope effects were measured for the methylation of H3K36 using specifically labeled S-adenosyl-l-methionine. The intrinsic kinetic isotope effects were used as boundary constraints for quantum mechanical calculations for the NSD2 transition state. The experimental and calculated kinetic isotope effects are consistent with an SN2 chemical mechanism with methyl transfer as the first irreversible chemical step in the reaction mechanism. The transition state is a late, asymmetric nucleophilic displacement with bond separation from the leaving group at (2.53 Å) and bond making to the attacking nucleophile (2.10 Å) advanced at the transition state. The transition state structure can be represented in a molecular electrostatic potential map to guide the design of inhibitors that mimic the transition state geometry and charge.

  11. Decoding brain state transitions in the pedunculopontine nucleus: cooperative phasic and tonic mechanisms

    Directory of Open Access Journals (Sweden)

    Anne ePetzold

    2015-10-01

    Full Text Available Cholinergic neurons of the pedunculopontine nucleus (PPN are most active during the waking state. Their activation is deemed to cause a switch in the global brain activity from sleep to wakefulness, while their sustained discharge may contribute to upholding the waking state and enhancing arousal. Similarly, non-cholinergic PPN neurons are responsive to brain state transitions and their activation may influence some of the same targets of cholinergic neurons, suggesting that they operate in coordination. Yet, it is not clear how the discharge of distinct classes of PPN neurons organize during brain states. Here we monitored the in vivo network activity of PPN neurons in the anesthetized rat across two distinct levels of cortical dynamics and their transitions. We identified a highly structured configuration in PPN network activity during slow-wave activity that was replaced by decorrelated activity during the activated state. During the transition, neurons were predominantly excited (phasically or tonically, but some were inhibited. Identified cholinergic neurons displayed phasic and short latency responses to sensory stimulation, whereas the majority of non-cholinergic showed tonic responses and remained at high discharge rates beyond the state transition. In vitro recordings demonstrate that cholinergic neurons exhibit fast adaptation that prevents them from discharging at high rates over prolonged time periods. Our data shows that PPN neurons have distinct but complementary roles during brain state transitions, where cholinergic neurons provide a fast and transient response to sensory events that drive state transitions, whereas non-cholinergic neurons maintain an elevated firing rate during global activation.

  12. Structural Analysis of Labor Market Transitions Using Indirect Inference

    DEFF Research Database (Denmark)

    An, Mark Yuing; Liu, Ming

    1996-01-01

    In the econometric analysis of labor market transitions, the data generating process is often specified as a continuous-time semi-Markovian process with a finite state space. With typically short panel data, analysts have long been concerne d with the initial conditions problem.......In the econometric analysis of labor market transitions, the data generating process is often specified as a continuous-time semi-Markovian process with a finite state space. With typically short panel data, analysts have long been concerne d with the initial conditions problem....

  13. Sensitivity of rocky planet structures to the equation of state

    International Nuclear Information System (INIS)

    Swift, D.C.

    2009-01-01

    Structures were calculated for Mercury, Venus, Earth, the Moon, and Mars, using a core-mantle model and adjusting the core radius to reproduce the observed mass and diameter of each body. Structures were calculated using Fe and basalt equations of state of different degrees of sophistication for the core and mantle. The choice of equation of state had a significant effect on the inferred structure. For each structure, the moment of inertia ratio was calculated and compared with observed values. Linear Grueneisen equations of state fitted to limited portions of shock data reproduced the observed moments of inertia significantly better than did more detailed equations of state incorporating phase transitions, presumably reflecting the actual compositions of the bodies. The linear Grueneisen equations of state and corresponding structures seem however to be a reasonable starting point for comparative simulations of large-scale astrophysical impacts.

  14. Structural Transitions Induced by a Recombinant Methionine-Trigger in Silk Spidroin

    Science.gov (United States)

    Wilson, Donna; Winkler, Stefan; Valluzzi, Regina; Kaplan, David

    2000-03-01

    Control of beta sheet formation is an important factor in the understanding and prediction of structural transitions and protein folding. In genetically engineered silk proteins this control has been achieved using oxidative triggers. A genetically engineered variant of a spider silk protein, and a peptide analog, based on the consensus sequence of Nephila clavipes dragline silk, were modified to include methionines flanking the beta sheet forming polyalanine regions. These methionines could be selectively reduced and oxidized, altering the bulkiness and charge of the sulfhydryl group to control beta sheet formation by steric hindrance. Biophysical characterization and monitoring of structural transitions and intermediates were accomplished through attenuated total reflectance infrared spectroscopy (ATR-IR) for solution state structures in both oxidized and reduced forms. For solid state structural characterization, IR microscopy and reflectance IR experiments were performed. Electron diffraction data as well as circular dichroism studies provide structural corroboration for all experiments in which reproducible sample preparation was achieved.

  15. Physiologic Measures of Animal Stress during Transitional States of Consciousness

    Directory of Open Access Journals (Sweden)

    Robert E. Meyer

    2015-08-01

    Full Text Available Determination of the humaneness of methods used to produce unconsciousness in animals, whether for anesthesia, euthanasia, humane slaughter, or depopulation, relies on our ability to assess stress, pain, and consciousness within the contexts of method and application. Determining the subjective experience of animals during transitional states of consciousness, however, can be quite difficult; further, loss of consciousness with different agents or methods may occur at substantially different rates. Stress and distress may manifest behaviorally (e.g., overt escape behaviors, approach-avoidance preferences [aversion] or physiologically (e.g., movement, vocalization, changes in electroencephalographic activity, heart rate, sympathetic nervous system [SNS] activity, hypothalamic-pituitary axis [HPA] activity, such that a one-size-fits-all approach cannot be easily applied to evaluate methods or determine specific species applications. The purpose of this review is to discuss methods of evaluating stress in animals using physiologic methods, with emphasis on the transition between the conscious and unconscious states.

  16. High-spin level structure and Ground-state phase transition in the odd-mass 103-109Rh isotopes in the framework of exactly solvable sdg interacting boson-fermion model

    Science.gov (United States)

    Ghapanvari, M.; Ghorashi, A. H.; Ranjbar, Z.; Jafarizadeh, M. A.

    2018-03-01

    In this article, the negative-parity states in the odd-mass 103-109Rh isotopes in terms of the sd and sdg interacting-boson fermion models were studied. The transitional interacting boson-fermion model Hamiltonians in sd and sdg-IBFM versions based on affine SU (1 , 1) Lie Algebra were employed to describe the evolution from the spherical to deformed gamma unstable shapes along with the chain of Rh isotopes. In this method, sdg-IBFM Hamiltonian, which is a three level pairing Hamiltonian was determined easily via the exactly solvable method. Some observables of the shape phase transitions such as energy levels, the two neutron separation energies, signature splitting of the γ-vibrational band, the α-decay and double β--decay energies were calculated and examined for these isotopes. The present calculation correctly reproduces the spherical to gamma-soft phase transition in the Rh isotopes. Some comparisons were made with sd-IBFM.

  17. Glass transition of PCBM, P3HT and their blends in quenched state

    International Nuclear Information System (INIS)

    Ngo, Trinh Tung; Nguyen, Duc Nghia; Nguyen, Van Tuyen

    2012-01-01

    In this work the thermal behavior with the glass transition of phenyl-C 61 -butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT) and their blends was investigated by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Both TGA and DSC measurements show that PCBM contains around 1% residual solvent in the crystalline structure. The glass transition of PCBM, P3HT and their blends was determined by quenching techniques. The quenched state of the materials has a strong effect on the glass transition of the materials, especially in the case of PCBM. In all blend compositions only one glass transition temperature was found. These results indicate that PCBM and P3HT are thermodynamically miscible in all blend compositions. (paper)

  18. Electromagnetic transitions between states satisfying free-boundary conditions

    International Nuclear Information System (INIS)

    Nikolopoulos, L. A. A.

    2006-01-01

    We address the problem of calculating electromagnetic transition matrix elements between states of a particle in spherically symmetrical potentials with no assumed boundary conditions at finite distance (free-boundary-condition method). For this, the Schroedinger equation is solved in a finite box of radius R and bound and continuum states, appropriately normalized, are numerically represented, through a variational finite-basis-set (B-spline) approach. The equivalence between the three transition operator forms (length, velocity, acceleration), within this approach, is discussed, and bound-continuum and continuum-continuum matrix elements are calculated in all three gauges. Results for the strong electromagnetic radiation of hydrogen are presented through the calculation of two-photon ionization cross sections and photoelectron angular distributions. It is demonstrated that the present approach is well suited for the calculation of multiphoton transitions when ionization in the continuum is allowed (above-threshold ionization). With the free-boundary-condition method complete control over the density of scattering states is feasible and, as the result of that, the degeneracy in the continuum between partial waves is preserved

  19. Electron spin transition causing structure transformations of earth's interiors under high pressure

    Science.gov (United States)

    Yamanaka, T.; Kyono, A.; Kharlamova, S.; Alp, E.; Bi, W.; Mao, H.

    2012-12-01

    To elucidate the correlation between structure transitions and spin state is one of the crucial problems for understanding the geophysical properties of earth interiors under high pressure. High-pressure studies of iron bearing spinels attract extensive attention in order to understand strong electronic correlation such as the charge transfer, electron hopping, electron high-low spin transition, Jahn-Teller distortion and charge disproponation in the lower mantle or subduction zone [1]. Experiment Structure transitions of Fe3-xSixO4, Fe3-xTixO4 Fe3-xCrxO4 spinel solid solution have been investigated at high pressure up to 60 GPa by single crystal and powder diffraction studies using synchrotron radiation with diamond anvil cell. X-ray emission experiment (XES) at high pressure proved the spin transition of Fe-Kβ from high spin (HS) to intermediate spin state (IS) or low spin state (LS). Mössbauer experiment and Raman spectra study have been also conducted for deformation analysis of Fe site and confirmation of the configuration change of Fe atoms. Jahn-Teller effect A cubic-to-tetragonal transition under pressure was induced by Jahn-Teller effect of IVFe2+ (3d6) in the tetrahedral site of Fe2TiO4 and FeCr2O4, providing the transformation from 43m (Td) to 42m (D2d). Tetragonal phase is formed by the degeneracy of e orbital of Fe2+ ion. Their c/a ratios are c/adisordered in the M2 site. At pressures above 53 GPa, Fe2TiO4 structure further transforms to Pmma. This structure change results in the order-disorder transition [2]. New structure of Fe2SiO4 The spin transition exerts an influence to Fe2SiO4 spinel structure and triggers two distinct curves of the lattice constant in the spinel phase. The reversible structure transition from cubic to pseudo-rhombohedral phase was observed at about 45 GPa. This transition is induced by the 20% shrinkage of ionic radius of VIFe2+at the low sin state. Laser heating experiment at 1500 K has confirmed the decomposition from the

  20. Transition Metal Oxides: Many Body Physics Meets Solid State ...

    Indian Academy of Sciences (India)

    New two-fluid (localized + band electron) model for manganites · Slide 19 · Picturizing the ferro-insulator to ferro-metal transition and the 2-fluid model · Material Systematics (varying Do) ( For fixed EJT = 0.5 eV , U = 5 eV, JF ~ (Do)2 ) · Real space structure in the presence of long range Coulomb interactions · Slide 23.

  1. Design of biomimetic catalysts by molecular imprinting in synthetic polymers: the role of transition state stabilization.

    Science.gov (United States)

    Wulff, Günter; Liu, Junqiu

    2012-02-21

    The impressive efficiency and selectivity of biological catalysts has engendered a long-standing effort to understand the details of enzyme action. It is widely accepted that enzymes accelerate reactions through their steric and electronic complementarity to the reactants in the rate-determining transition states. Thus, tight binding to the transition state of a reactant (rather than to the corresponding substrate) lowers the activation energy of the reaction, providing strong catalytic activity. Debates concerning the fundamentals of enzyme catalysis continue, however, and non-natural enzyme mimics offer important additional insight in this area. Molecular structures that mimic enzymes through the design of a predetermined binding site that stabilizes the transition state of a desired reaction are invaluable in this regard. Catalytic antibodies, which can be quite active when raised against stable transition state analogues of the corresponding reaction, represent particularly successful examples. Recently, synthetic chemistry has begun to match nature's ability to produce antibody-like binding sites with high affinities for the transition state. Thus, synthetic, molecularly imprinted polymers have been engineered to provide enzyme-like specificity and activity, and they now represent a powerful tool for creating highly efficient catalysts. In this Account, we review recent efforts to develop enzyme models through the concept of transition state stabilization. In particular, models for carboxypeptidase A were prepared through the molecular imprinting of synthetic polymers. On the basis of successful experiments with phosphonic esters as templates to arrange amidinium groups in the active site, the method was further improved by combining the concept of transition state stabilization with the introduction of special catalytic moieties, such as metal ions in a defined orientation in the active site. In this way, the imprinted polymers were able to provide both an

  2. Structural study on cubic-tetragonal transition of CH3NH3PbI3

    International Nuclear Information System (INIS)

    Kawamura, Yukihiko; Mashiyama, Hiroyuki; Hasebe, Katsuhiko

    2002-01-01

    The cubic-tetragonal phase transition of CH 3 NH 3 PbI 3 was investigated by single crystal X-ray diffractometry. The crystal structure was refined at five temperatures in the tetragonal phase. The PbI 6 octahedron rotates around the c-axis alternatively to construct the SrTiO 3 -type tetragonal structure. A methylammonium ion is partially ordered; 24 disordered states in the cubic phase are reduced to 8. With decreasing temperature, the rotation angle of the octahedron increases monotonically, which indicates it is an order parameter of the cubic-tetragonal transition. (author)

  3. Financial structure and monetary policy transmission in transition countries

    NARCIS (Netherlands)

    Elbourne, A.; de Haan, J.

    Using the structural vector autoregressive methodology, we present estimates of monetary transmission for the new and future EU member countries in Central and Eastern Europe. Unlike most previous research we include ten transition countries. We examine to what extent monetary transmission in these

  4. Secondary Structures Associated With Alkaline Transition of Horse ...

    African Journals Online (AJOL)

    acer

    ABSTRACT: The spectra of amide I region (1700-1600cm-1) of horse heart ferricytochrome c at. 20oC are reported at low ionic strength at of pH values between 7.0 and 11.5 encompassing the alkaline transition. The mid-infrared spectra can probe the protein secondary structures. The Fourier transform infrared ...

  5. Secondary Structures Associated With Alkaline Transition of Horse ...

    African Journals Online (AJOL)

    acer

    Wasagu et al.; Secondary Structures Associated With Alkaline Transition of Horse Heart Ferricytochrome C: An FTIR Study. 251 above mentioned enhancement techniques. In contrast with single band observed in the primary spectrum, second derivative in the amide I region (1700 and 1600 cm-1), was characterized by ...

  6. Effect of transition metal elements on the structural and optical ...

    Indian Academy of Sciences (India)

    Effect of transition metal elements on the structural and optical properties of ZnO nanoparticles. I KAZEMINEZHAD1, S SAADATMAND1 and RAMIN YOUSEFI2,∗. 1Nanotechnology Laboratory, Physics Department, Shahid Chamran University of Ahvaz, Ahvaz, Iran. 2Department of Physics, Islamic Azad University (IAU), ...

  7. Secondary Structures Associated With Alkaline Transition of Horse ...

    African Journals Online (AJOL)

    The spectra of amide I region (1700-1600cm-1) of horse heart ferricytochrome c at 20oC are reported at low ionic strength at of pH values between 7.0 and 11.5 encompassing the alkaline transition. The mid-infrared spectra can probe the protein secondary structures. The Fourier transform infrared spectroscopic technique ...

  8. Zooplankton community structure and dynamics during the transition ...

    African Journals Online (AJOL)

    This study investigates the zooplankton community structure and dynamics of Kufena Rock Pool during the transition from dry season (March to April) to rainy season (May to June) in Zaria, Nigeria. Physicochemical parameters such as temperature, hydrogen ion concentration, electrical conductivity and total dissolved ...

  9. Structure of nuclear transition matrix elements for neutrinoless ...

    Indian Academy of Sciences (India)

    Abstract. The structure of nuclear transition matrix elements (NTMEs) required for the study of neutrinoless double- decay within light Majorana neutrino mass mechanism is disassembled in the PHFB model. The NTMEs are calculated using a set of HFB intrinsic wave functions, the reliability of which has been previously ...

  10. Structure of nuclear transition matrix elements for neutrinoless ...

    Indian Academy of Sciences (India)

    Abstract. The structure of nuclear transition matrix elements (NTMEs) required for the study of neutrinoless double-β decay within light Majorana neutrino mass mechanism is disassembled in the PHFB model. The NTMEs are calculated using a set of HFB intrinsic wave functions, the reliability of which has been previously ...

  11. Structure transitions between copper-sulphate and copper-chloride ...

    Indian Academy of Sciences (India)

    Administrator

    Abstract. Structure transitions between copper UPD adlayers on Au(111)–(1 × 1) in sulfuric acid and chloride containing electrolyte were investigated by in situ scanning tunnelling microscopy. We demon- strate that co-adsorbed sulphate ions in the (√3 × √3)R30° UPD adlayer are replaced by chloride ions and,.

  12. Structural transitions in RNi(10)Si(2) intermetallics.

    Science.gov (United States)

    Moze, O; Kockelmann, W A; Hofmann, M; Cadogan, J M; Ryan, D H; Buschow, K H J

    2009-03-25

    Intermetallic compounds of the type RFe(10)Si(2) and RCo(10)Si(2) crystallize in the ThMn(12) structure (space group I4/mmm) whilst the heavy rare earth series RNi(10)Si(2) crystallize in a maximal subgroup of I4/mmm, P4/nmm. Reported here are neutron powder diffraction investigations for TbNi(10)Si(2) and ErNi(10)Si(2) which show that the P4/nmm structure undergoes a high temperature order-disorder phase transition at approximately 930 °C above which the ordered Ni and Si fractions revert to a random distribution on 4d and 4e sites. The volume expansion has been tracked in detail via the temperature dependence of the lattice parameters, whilst the temperature dependence of the thermal expansion coefficients α(11), α(33) and α(volume) has been determined from the lattice parameters. Associated with the order-disorder transition is a transition associated with a displacement of the R ion along the c-axis. Both transitions are of second order and the critical exponent associated with the order-disorder and displacive transitions, β = 0.31, is in excellent agreement with the exponent determined for the three-dimensional Ising model.

  13. Pressure-induced structural, magnetic and transport transitions in Sr2FeO3 from first-principles

    Directory of Open Access Journals (Sweden)

    Ting Jia

    2017-05-01

    Full Text Available The serial system Srn+1FenO2n+1(n=1,2,3… with the FeO4 square planar motif exhibits abundant phase transitions under pressure. In this work, we investigate the pressure-induced structural, magnetic and transport transitions in Sr2FeO3 from first-principles. Our results show that the system undergoes a structural transition from Immm to Ammm when the volume decreases by 30%, together with a spin-state transition (SST from high-spin (S = 2 to intermediate-spin (S = 1, an antiferromagnetic-to-ferromagnetic transition and an insulator-to-metal transition (IMT. Besides, the IMT here is a bandwidth controlled transition, but little influenced by the SST.

  14. Dynamically Switching the Polarization State of Light Based on the Phase Transition of Vanadium Dioxide

    Science.gov (United States)

    Jia, Zhi-Yong; Shu, Fang-Zhou; Gao, Ya-Jun; Cheng, Feng; Peng, Ru-Wen; Fan, Ren-Hao; Liu, Yongmin; Wang, Mu

    2018-03-01

    There have been great endeavors devoted to manipulating the polarization state of light by plasmonic nanostructures in recent decades. However, the topic of active polarizers has attracted much less attention. We present a composite plasmonic nanostructure consisting of vanadium dioxide that can dynamically modulate the polarization state of the reflected light through a thermally induced phase transition of vanadium dioxide. We design a system consisting of anisotropic plasmonic nanostructures with vanadium dioxide that exhibits distinct reflections subjected to different linearly polarized incidence at room temperature and in the heated state. Under a particular linearly polarized incidence, the polarization state of the reflected light changes at room temperature, and reverts to its original polarization state above the phase-transition temperature. The composite structure can also be used to realize a dynamically switchable infrared image, wherein a pattern can be visualized at room temperature while it disappears above the phase-transition temperature. The composite structure could be potentially used for versatile optical modulators, molecular detection, and polarimetric imaging.

  15. Active region structures in the transition region and corona

    International Nuclear Information System (INIS)

    Webb, D.F.

    1981-01-01

    Observational aspects of the transition region and coronal structures of the solar active region are reviewed with an emphasis on imaging of the plasma loops which act as tracers of the magnetic flux loops. The study of the basic structure of an active region is discussed in terms of the morphological and thermal classifications of active region loops, including umbral structures, and observational knowledge of the thermal structure of loops is considered in relation to scaling laws, emission measures and the structures of individual loops. The temporal evolution of active region loop structures is reviewed with emphasis on ephemeral regions and the emergence of active regions. Planned future spaceborne observations of active region loop structures in the EUV and soft X-ray regions are also indicated

  16. High pressure structural phase transition of neodymium mono pnictides

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Ojha, P.; Sanyal, S.P.; Aynyas, Mahendra

    2007-01-01

    We have investigated theoretically the high-pressure structural phase transition of two neodymium mono NdX (X=As, Sb) using an interionic potential theory with necessary modification to include the effect of Coulomb screening by the delocalized f electrons of Nd ion. These compounds exhibits first order crystallographic phase transition from their NaCl (B 1 ) phase to body centered tetragonal (BCT) at 27 GPa and 15.3 GPa respectively. We also calculated the Nd-Nd distance as a function of pressure. (author)

  17. Indirect phase transition of TiC, ZrC, and HfC crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Abavare, Eric K.K.; Dodoo, Samuel N.A. [Department of Physics, Kwame Nkrumah University of Science and Technology, Kumasi (Ghana); Uchida, Kazuyuki; Oshiyama, Atsushi [Department of Applied Physics, The University of Tokyo, Hongo, Tokyo (Japan); Nkurumah-Buandoh, George K.; Yaya, Abu [Department of Physics, University of Ghana, Legon (Ghana)

    2016-06-15

    We have performed first-principles calculations to analyze the electronic structures, static, and dynamical structural stabilities of the pressure-induced phase transformation of refractory compounds (transition-metal carbides) from NaCl-type (B1) to CsCl-type (B2) via zinc-blende phase using the plane-wave pseudopotential approach in the framework of the generalized gradient approximation (GGA) for the exchange and correlation functional. The ground-state properties, equilibrium lattice constant, bulk moduli, and band structures are determined for the stoichiometry of the compounds and compared with known experimental and theoretical values. We find that the phase-transition pressure for the indirect phase transition from B1→B2 via zinc-blende structure is about 17-fold for TiC, 12-fold for both ZrC and HfC, respectively, when compared with the direct phase transition. Calculated phonon instability exists for the CsCl-B2 phase, which can prevent the structures from forming and contrary to the zinc-blende and the NaCl-B1 phases. The band dispersion and electronic density of states for B1 and B2 crystal phases were explored and found to indicate metallic character in contrast with the zinc-blende phase, which has a pseudogap opening in the bandgap region suggesting a semiconducting property and also a frequency gap in the phonon spectrum. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Effect of Topology Structures on Synchronization Transition in Coupled Neuron Cells System

    International Nuclear Information System (INIS)

    Liang Li-Si; Zhang Ji-Qian; Xu Gui-Xia; Liu Le-Zhu; Huang Shou-Fang

    2013-01-01

    In this paper, by the help of evolutionary algorithm and using Hindmarsh—Rose (HR) neuron model, we investigate the effect of topology structures on synchronization transition between different states in coupled neuron cells system. First, we build different coupling structure with N cells, and found the effect of synchronized transition contact not only closely with the topology of the system, but also with whether there exist the ring structures in the system. In particular, both the size and the number of rings have greater effects on such transition behavior. Secondly, we introduce synchronization error to qualitative analyze the effect of the topology structure. Furthermore, by fitting the simulation results, we find that with the increment of the neurons number, there always exist the optimization structures which have the minimum number of connecting edges in the coupling systems. Above results show that the topology structures have a very crucial role on synchronization transition in coupled neuron system. Biological system may gradually acquire such efficient topology structures through the long-term evolution, thus the systems' information process may be optimized by this scheme. (interdisciplinary physics and related areas of science and technology)

  19. The crystal structure and the phase transitions of pyridinium trifluoromethanesulfonate

    International Nuclear Information System (INIS)

    Jesariew, Dominik; Ilczyszyn, Maria M; Pietraszko, Adam

    2014-01-01

    The calorimetric and optical studies and the structural properties of pyridinium trifluoromethanesulfonate (abbreviated as PyHOTf) are reported. A sequence of four fully reversible solid–solid phase transitions, at 223.0, 309.0, 359.9 and 394.3 K, has been discovered. The phase transition sequence was confirmed by x-ray diffraction data. The crystal structures of three phases (V, IV and III) have been determined from the single crystal x-ray diffraction data. Structural properties of the high temperature phases are characterized using powder x-ray diffraction data measured in the 290–425 K temperature range. The structural changes triggered by the temperature change are discussed in relation to the phase transitions. Two low temperature phases (V and IV) belong to the P4 3 2 1 2 space group of the tetragonal system. The intermediate phases (III and II) are monoclinic and the prototype high temperature phase (I) is a pseudo-cubic (tetragonal) one. The low temperature phases (V and IV) are well ordered. The crystal structure of intermediate (III and II) and prototype (I) phases are characterized by high disorder of the pyridinium cations and triflate anions. (papers)

  20. Structural and Electrochemical Characterization of Lithium Transition Metal Phosphates

    Science.gov (United States)

    Hashambhoy, Ayesha Maria

    The lithium ion battery has emerged as one of the most promising hybrid vehicle energy storage systems of the future. Of the potential cathode chemistries explored, lithium transition metal phosphates have generated a significant amount of interest due to their low-cost precursors, potential ease of synthesis, stability, and their environmentally friendly nature. This is in contrast to layered oxide systems such as LiCoO2, which have long been considered state of the art, but are now being reevaluated due to their structural instability at elevated temperatures, and higher cost. In particular, LiFePO4 has an operating potential comparable to those batteries available on the market (˜3.5V vs. Li/Li+), and higher theoretical specific capacity (170mAh/g vs. that of LiCoO2 which is 140mAh/g). The manganese analog to LiFePO4, LiMnPO4, exhibits a higher operating potential (˜4.1V v Li/Li+), and the same theoretical capacity, however Li-ion diffusion through this structure is much more rate limited and its theoretical capacity cannot be realized at rates suitable for commercial applications. The purpose of this work was threefold: 1) To explore the impact of Fe substitution on Mn sites in LiMnPO 4. 2) To examine the effects of alterations to the particle/electrolyte interface on rate capability. 3) To explore a novel fabrication route for LiMnPO4 using microwaves, and determine an optimal power and time combination for best performance. The coexistence of Fe and Mn on the transition metal site M, of LiMPO 4 resulted in an improved apparent Li-ion diffusivity in both Fe and Mn regimes as compared to that observed for LiFePO4 and LiMnPO 4 respectively. Calculations made from two different analysis methods, cyclic voltammetry (CV) and galvanostatic intermittent titration (GITT) drew this same conclusion. The signature characteristics observed from the CVs pertaining to single and dual phase reactions led to a delithiation model of LiFe0.5Mn0.5PO4 proposing the localization

  1. Interaction Between Aerothermally Compliant Structures and Boundary-Layer Transition in Hypersonic Flow

    Science.gov (United States)

    Riley, Zachary Bryce

    The use of thin-gauge, light-weight structures in combination with the severe aero-thermodynamic loading makes reusable hypersonic cruise vehicles prone to fluid-thermal-structural interactions. These interactions result in surface perturbations in the form of temperature changes and deformations that alter the stability and eventual transition of the boundary layer. The state of the boundary layer has a significant effect on the aerothermodynamic loads acting on a hypersonic vehicle. The inherent relationship between boundary-layer stability, aerothermodynamic loading, and surface conditions make the interaction between the structural response and boundary-layer transition an important area of study in high-speed flows. The goal of this dissertation is to examine the interaction between boundary layer transition and the response of aerothermally compliant structures. This is carried out by first examining the uncoupled problems of: (1) structural deformation and temperature changes altering boundary-layer stability and (2) the boundary layer state affecting structural response. For the former, the stability of boundary layers developing over geometries that typify the response of surface panels subject to combined aerodynamic and thermal loading is numerically assessed using linear stability theory and the linear parabolized stability equations. Numerous parameters are examined including: deformation direction, deformation location, multiple deformations in series, structural boundary condition, surface temperature, the combined effect of Mach number and altitude, and deformation mode shape. The deformation-induced pressure gradient alters the boundary-layer thickness, which changes the frequency of the most-unstable disturbance. In regions of small boundary-layer growth, the disturbance frequency modulation resulting from a single or multiple panels deformed into the flowfield is found to improve boundary-layer stability and potentially delay transition. For the

  2. Finite-state transition system analysis of disturbed foundation stiffness

    DEFF Research Database (Denmark)

    Sabaliauskas, Tomas; Ibsen, Lars Bo

    2018-01-01

    Foundations erected in sand can become disturbed during dynamic loading, as sand stiffness can both increase and decrease episodically. Paradigms outside geotechnics analyze similar problems as finite-state transition systems. Therefore, patterns governing disturbed foundation stiffness change......, the unconventional analysis technique delivers substantial descriptive and predictive power. To demonstrate the utility, stiffness of a foundation prototype is manipulated: during real-life, real-time testing, the initial stiffness path is disturbed and recovered 5 times in one loading sequence. Thus, the "memory...

  3. Transitional states of central serotonin receptors in Parkinson's disease

    International Nuclear Information System (INIS)

    Kienzl, E.; Riederer, P.; Jellinger, K.; Wesemann, W.; Marburg Univ.

    1981-01-01

    Crude membrane preparations from the frontal cortex of controls and pakinsonian patients were used to demonstrate affinity changes of the specific 3 H-5-hydroxytryptamine (5-HT) binding sites. Two such sites were noteable in controls, a finding consistent with earlier observations. In Parkinson's disease, both high- and low-affinity sites are significantly decreased. Additional experiments either with prolonged incubation times or pre-incubation with N-ethylmaleimide change the two affinities to a single high-affinity or low-affinity constant. The concept of transitional states of 5-HT receptors is discussed and seems to have important implications in the treatment of parkinsonism. (author)

  4. Transitions in Structure in Oil-in-Water Emulsions As Studied by Diffusing Wave Spectroscopy

    NARCIS (Netherlands)

    Ruis, H.G.M.; Gruijthuijsen, van K.; Venema, P.; Linden, van der E.

    2007-01-01

    Transitions in structure of sodium caseinate stabilized emulsions were studied using conventional rheometry as well as diffusing wave spectroscopy (DWS). Structural differences were induced by different amounts of stabilizer, and transitions in structure were induced by acidification. Special

  5. Structural transition temperature of hemoglobins correlates with species' body temperature.

    Science.gov (United States)

    Zerlin, Kay Frank Thorsten; Kasischke, Nicole; Digel, Ilya; Maggakis-Kelemen, Christina; Temiz Artmann, Aysegül; Porst, Dariusz; Kayser, Peter; Linder, Peter; Artmann, Gerhard Michael

    2007-12-01

    Human red blood cells (RBCs) exhibit sudden changes in their biophysical properties at body temperature (T (B)). RBCs were seen to undergo a spontaneous transition from blockage to passage at T (C) = 36.4 +/- 0.3 degrees C, when the temperature dependency of RBC-passages through 1.3 mum narrow micropipettes was observed. Moreover, concentrated hemoglobin solutions (45 g/dl) showed a viscosity breakdown between 36 and 37 degrees C. With human hemoglobin, a structural transition was observed at T (B) as circular dichroism (CD) experiments revealed. This leads to the assumption that a species' body temperature occupies a unique position on the temperature scale and may even be imprinted in the structure of certain proteins. In this study, it was investigated whether hemoglobins of species with a T (B) different from those of human show temperature transitions and whether those were also linked to the species' T (B). The main conclusion was drawn from dynamic light scattering (DLS) and CD experiments. It was observed that such structural temperature transitions did occur in hemoglobins from all studied species and were correlated linearly (slope 0.81, r = 0.95) with the species' body temperature. We presumed that alpha-helices of hemoglobin were able to unfold more readily around T (B). alpha-helical unfolding would initiate molecular aggregation causing RBC passage and viscosity breakdown as mentioned above. Thus, structural molecular changes of hemoglobin could determine biophysical effects visible on a macroscopic scale. It is hypothesized that the species' body temperature was imprinted into the structure of hemoglobins.

  6. Structural phase transition and magnetic properties of double perovskites Ba2CaMO6 (M=W, Re, Os)

    International Nuclear Information System (INIS)

    Yamamura, Kazuhiro; Wakeshima, Makoto; Hinatsu, Yukio

    2006-01-01

    Structures and magnetic properties for double perovskites Ba 2 CaMO 6 (M=W, Re, Os) were investigated. Both Ba 2 CaReO 6 and Ba 2 CaWO 6 show structural phase transitions at low temperatures. For Ba 2 CaReO 6 , the second order transition from cubic Fm3-bar m to tetragonal I4/m has been observed near 120K. For Ba 2 CaWO 6 , the space group of the crystal structure is I4/m at 295K and the transition to monoclinic I2/m has been observed between 220K. Magnetic susceptibility measurements show that Ba 2 CaReO 6 (S=1/2) and Ba 2 CaOsO 6 (S=1) transform to an antiferromagnetic state below 15.4 and 51K, respectively. Anomalies corresponding to their structural phase transition and magnetic transition have been also observed through specific heat measurements

  7. A universal indicator of critical state transitions in noisy complex networked systems.

    Science.gov (United States)

    Liang, Junhao; Hu, Yanqing; Chen, Guanrong; Zhou, Tianshou

    2017-02-23

    Critical transition, a phenomenon that a system shifts suddenly from one state to another, occurs in many real-world complex networks. We propose an analytical framework for exactly predicting the critical transition in a complex networked system subjected to noise effects. Our prediction is based on the characteristic return time of a simple one-dimensional system derived from the original higher-dimensional system. This characteristic time, which can be easily calculated using network data, allows us to systematically separate the respective roles of dynamics, noise and topology of the underlying networked system. We find that the noise can either prevent or enhance critical transitions, playing a key role in compensating the network structural defect which suffers from either internal failures or environmental changes, or both. Our analysis of realistic or artificial examples reveals that the characteristic return time is an effective indicator for forecasting the sudden deterioration of complex networks.

  8. Tracking the embryonic stem cell transition from ground state pluripotency.

    Science.gov (United States)

    Kalkan, Tüzer; Olova, Nelly; Roode, Mila; Mulas, Carla; Lee, Heather J; Nett, Isabelle; Marks, Hendrik; Walker, Rachael; Stunnenberg, Hendrik G; Lilley, Kathryn S; Nichols, Jennifer; Reik, Wolf; Bertone, Paul; Smith, Austin

    2017-04-01

    Mouse embryonic stem (ES) cells are locked into self-renewal by shielding from inductive cues. Release from this ground state in minimal conditions offers a system for delineating developmental progression from naïve pluripotency. Here, we examine the initial transition process. The ES cell population behaves asynchronously. We therefore exploited a short-half-life Rex1::GFP reporter to isolate cells either side of exit from naïve status. Extinction of ES cell identity in single cells is acute. It occurs only after near-complete elimination of naïve pluripotency factors, but precedes appearance of lineage specification markers. Cells newly departed from the ES cell state display features of early post-implantation epiblast and are distinct from primed epiblast. They also exhibit a genome-wide increase in DNA methylation, intermediate between early and late epiblast. These findings are consistent with the proposition that naïve cells transition to a distinct formative phase of pluripotency preparatory to lineage priming. © 2017. Published by The Company of Biologists Ltd.

  9. The transition between energy efficient and energy inefficient states in Cameroon

    International Nuclear Information System (INIS)

    Adom, Philip Kofi

    2016-01-01

    I use a two-state (energy efficient/inefficient) Markov-switching dynamic model to study energy efficiency in Cameroon in a novel manner, employing yearly data covering 1971 to 2012. I find that the duration of an energy inefficient state is about twice as long as an energy efficient state, mainly due to fuel subsidies, low income, high corruption, regulatory inefficiencies, poorly developed infrastructure and undeveloped markets. To escape from an energy inefficient state a broad policy overhaul is needed. Trade liberalization and related growth policies together with the removal of fuel subsidies are useful, but insufficient policy measures; the results suggest that they should be combined with structural policies, aiming at institutional structure and investment in infrastructure. - Highlights: • I investigate the transition between energy efficient/inefficient states. • On the average, energy inefficient state persists more than energy efficient state. • The duration of energy inefficient state is about twice as long as energy efficient state. • Price, income and trade openness have distinct energy saving effect irrespective of state. • A broad policy overhaul is needed to escape the energy inefficient state.

  10. State Structure and Political Regime Structure

    OpenAIRE

    Paul – Iulian Nedelcu

    2012-01-01

    The political regime is the concrete form of organization and functioning of political system andtherefore, the regime means the concrete way of organize, institutionalize and function a political systemand of the exercise of political power by a social-political force in a social community or global socialistem. The political regime is not limited to institutions and state bodies, but it covers the entire politicalsystem. Form of expression in social practice plan is the result of balance of...

  11. Magnetic and Structural Phase Transitions in Thulium under High Pressures and Low Temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Vohra, Yogesh K.; Tsoi, Georgiy M.; Samudrala, Gopi K. [UAB

    2017-10-01

    The nature of 4f electrons in many rare earth metals and compounds may be broadly characterized as being either "localized" or "itinerant", and is held responsible for a wide range of physical and chemical properties. The pressure variable has a very dramatic effect on the electronic structure of rare earth metals which in turn drives a sequence of structural and magnetic transitions. We have carried out four-probe electrical resistance measurements on rare earth metal Thulium (Tm) under high pressures to 33 GPa and low temperatures to 10 K to monitor the magnetic ordering transition. These studies are complemented by angle dispersive x-ray diffraction studies to monitor crystallographic phase transitions at high pressures and low temperatures. We observe an abrupt increase in magnetic ordering temperature in Tm at a pressure of 17 GPa on phase transition from ambient pressure hcp-phase to α-Sm phase transition. In addition, measured equation of state (EOS) at low temperatures show anomalously low thermal expansion coefficients likely linked to magnetic transitions.

  12. Reducing fatigue damage for ships in transit through structured decision making

    Science.gov (United States)

    Nichols, J.M.; Fackler, P.L.; Pacifici, K.; Murphy, K.D.; Nichols, J.D.

    2014-01-01

    Research in structural monitoring has focused primarily on drawing inference about the health of a structure from the structure’s response to ambient or applied excitation. Knowledge of the current state can then be used to predict structural integrity at a future time and, in principle, allows one to take action to improve safety, minimize ownership costs, and/or increase the operating envelope. While much time and effort has been devoted toward data collection and system identification, research to-date has largely avoided the question of how to choose an optimal maintenance plan. This work describes a structured decision making (SDM) process for taking available information (loading data, model output, etc.) and producing a plan of action for maintaining the structure. SDM allows the practitioner to specify his/her objectives and then solves for the decision that is optimal in the sense that it maximizes those objectives. To demonstrate, we consider the problem of a Naval vessel transiting a fixed distance in varying sea-state conditions. The physics of this problem are such that minimizing transit time increases the probability of fatigue failure in the structural supports. It is shown how SDM produces the optimal trip plan in the sense that it minimizes both transit time and probability of failure in the manner of our choosing (i.e., through a user-defined cost function). The example illustrates the benefit of SDM over heuristic approaches to maintaining the vessel.

  13. Invariant molecular-dynamics approach to structural phase transitions

    International Nuclear Information System (INIS)

    Wentzcovitch, R.M.

    1991-01-01

    Two fictitious Lagrangians to be used in molecular-dynamics simulations with variable cell shape and suitable to study problems like structural phase transitions are introduced. Because they are invariant with respect to the choice of the simulation cell edges and eliminate symmetry breaking associated with the fictitious part of the dynamics, they improve the physical content of numerical simulations that up to now have been done by using Parrinello-Rahman dynamics

  14. Microstructure and structural phase transitions in iron-based superconductors

    International Nuclear Information System (INIS)

    Wang Zhen; Cai Yao; Yang Huai-Xin; Tian Huan-Fang; Wang Zhi-Wei; Ma Chao; Chen Zhen; Li Jian-Qi

    2013-01-01

    Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, many studies on the structural properties of Fe-based high-T c superconductors have been published. This review article will mainly focus on the typical microstructural features in samples that have been well characterized by physical measurements. (i) Certain common structural features are discussed, in particular, the crystal structural features for different superconducting families, the local structural distortions in the Fe 2 Pn 2 (Pn = P As, Sb) or Fe 2 Ch 2 (Ch = S, Se, Te) blocks, and the structural transformations in the 122 system. (ii) In FeTe(Se) (11 family), the superconductivity, chemical and structural inhomogeneities are investigated and discussed in correlation with superconductivity. (iii) In the K 0.8 Fe 1.6+x Se 2 system, we focus on the typical compounds with emphasis on the Fe-vacancy order and phase separations. The microstructural features in other superconducting materials are also briefly discussed. (topical review - iron-based high temperature superconductors)

  15. Density induced phase transitions in the Schwinger model. A study with matrix product states

    Energy Technology Data Exchange (ETDEWEB)

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2017-02-15

    We numerically study the zero temperature phase structure of the multiflavor Schwinger model at nonzero chemical potential. Using matrix product states, we reproduce analytical results for the phase structure for two flavors in the massless case and extend the computation to the massive case, where no analytical predictions are available. Our calculations allow us to locate phase transitions in the mass-chemical potential plane with great precision and provide a concrete example of tensor networks overcoming the sign problem in a lattice gauge theory calculation.

  16. Transit Car Performance Comparison, State-of-the-Art Car vs. PATCO Transit Car, NYCTA R-46, MBTA Silverbirds

    Science.gov (United States)

    1978-02-01

    The first phase of this contract authorized the design, development, and demonstration of two State-Of-The-Art Cars (SOAC). This document reports on the gathering of comparative test data on existing in-service transit cars. The three transit cars se...

  17. Temperature- and field-induced structural transitions in magnetic colloidal clusters

    Science.gov (United States)

    Hernández-Rojas, J.; Calvo, F.

    2018-02-01

    Magnetic colloidal clusters can form chain, ring, and more compact structures depending on their size. In the present investigation we examine the combined effects of temperature and external magnetic field on these configurations by means of extensive Monte Carlo simulations and a dedicated analysis based on inherent structures. Various thermodynamical, geometric, and magnetic properties are calculated and altogether provide evidence for possibly multiple structural transitions at low external magnetic field. Temperature effects are found to overcome the ordering effect of the external field, the melted stated being associated with low magnetization and a greater compactness. Tentative phase diagrams are proposed for selected sizes.

  18. Michael-type Reactions of 1-(X-substituted phenyl)-2-propyn-1-ones with Alicyclic Secondary Amines in MeCN and H2O: Effect of Medium on Reactivity and Transition-State Structure

    International Nuclear Information System (INIS)

    Kim, Song I; Hwang, So Jeong; Um, Ik Hwan; Park, Yoon Min

    2010-01-01

    Second-order rate constants (k N ) have been measured spectrophotometrically for Michael-type reactions of 1-(X-substituted phenyl)-2-propyn-1-ones (2a-f) with a series of alicyclic secondary amines in MeCN at 25.0 ± 0.1 .deg. C. The k N value increases as the incoming amine becomes more basic and the substituent X changes form an electron-donating group (EDG) to an electron-withdrawing group (EWG). The Brφnsted-type plots are linear with β nuc = 0.48 - 0.51. The Hammett plots for the reactions of 2a-f exhibit poor correlations but the corresponding Yukawa-Tsuno plots result in much better linear correlations with ρ = 1.57 and r = 0.46 for the reactions with piperidine while ρ = 1.72 and r = 0.39 for those with morpholine. The amines employed in this study are less reactive in MeCN than in water for reactions with substrates possessing an EDG, although they are ca. 8 pK a units more basic in the aprotic solvent. This indicates that the transition state (TS) is significantly more destabilized than the ground state (GS) in the aprotic solvent. It has been concluded that the reactions proceed through a stepwise mechanism with a partially charged TS, since such TS would be destabilized in the aprotic solvent due to the electronic repulsion between the negative-dipole end of MeCN and the negative charge of the TS. The fact that primary deuterium kinetic effect is absent supports a stepwise mechanism in which proton transfer occurs after the rate-determining step

  19. Bound states of quarks and gluons and hadronic transitions

    International Nuclear Information System (INIS)

    Castro, Antonio Soares de.

    1990-05-01

    A potential which incorporates the concepts of confinement and asymptotic freedom, previously utilized in the description of the spectroscopy of mesons and baryons, is extended to the gluon sector. The mass spectroscopy of glueballs and hybrids is analyzed considering only pairwise potentials and massive constituent gluons. The mass spectrum of the color octet two-gluon system is adopted as a suitable description of the intermediate states of hadronic transitions, within the framework of the multipole expansion for quantum chromodynamics. The spin-dependent effects in the gluonium spectrum, associated with the Coulombian potential, are calculated through the inverted first Born approximation for the gluon-gluon scattering. (author). 102 refs, 1 fig, 13 tabs

  20. Mott transition and anomalous resistive state in the pyrochlore molybdates

    Science.gov (United States)

    Swain, Nyayabanta; Majumdar, Pinaki

    2017-07-01

    The rare-earth based pyrochlore molybdates involve orbitally degenerate electrons Hund's coupled to local moments. The large Hund's coupling promotes ferromagnetism, the superexchange between the local moments prefers antiferromagnetism, and Hubbard repulsion tries to open a Mott gap. The phase competition is tuned by the rare-earth ionic radius, decreasing which leads to change from a ferromagnetic metal to a spin disordered highly resistive ground state, and ultimately an “Anderson-Mott” insulator. We attempt a quantitative theory of the molybdates by studying their minimal model on a pyrochlore geometry, using a static auxiliary field based Monte Carlo. We establish a thermal phase diagram that closely corresponds to the experiments, predict the hitherto unexplored orbital correlations, quantify and explain the origin of the anomalous resistivity, and present dynamical properties across the metal-insulator transition.

  1. Childhood obesity in transition zones: an analysis using structuration theory.

    Science.gov (United States)

    Chan, Christine; Deave, Toity; Greenhalgh, Trisha

    2010-07-01

    Childhood obesity is particularly prevalent in areas that have seen rapid economic growth, urbanisation, cultural transition, and commodification of food systems. Structuration theory may illuminate the interaction between population and individual-level causes of obesity. We conducted in-depth ethnographies of six overweight/obese and four non-overweight preschool children in Hong Kong, each followed for 12-18 months. Analysis was informed by Stones' strong structuration theory. Risk factors played out differently for different children as social structures were enacted at the level of family and preschool. The network of caregiving roles and relationships around the overweight/obese child was typically weak and disjointed, and the primary caregiver appeared confused by mixed messages about what is normal, expected and legitimate behaviour. In particular, external social structures created pressure to shift childcare routines from the logic of nurturing to the logic of consumption. Our findings suggest that threats to what Giddens called ontological security in the primary caregiver may underpin the poor parenting, family stress and weak mealtime routines that mediate the relationship between an obesogenic environment and the development of obesity in a particular child. This preliminary study offers a potentially transferable approach for studying emerging epidemics of diseases of modernity in transition societies.

  2. Crystalline structures of poly(L-lactide) formed under pressure and structure transitions with heating

    DEFF Research Database (Denmark)

    Huang, Shaoyong; Li, Hongfei; Yu, Donghong

    2013-01-01

    The isothermally crystallized poly(L-lactide) (PLLA) samples were obtained at 135 °C under pressures (Pc) ranging from 1 bar to 2.5 kbar. The crystalline structures, the structure transition, and thermal properties of the prepared samples were investigated by wide-angle X-ray diffraction (WAXD...

  3. Superconductivity and the structural phase transitions in palladium hydride and palladium deuteride

    International Nuclear Information System (INIS)

    Standley, R.W.

    1980-01-01

    The results of two experimental studies of the superconducting transition temperature, T/sub c/, of palladium hydride, PdH/sub x/, and palladium deuteride, PdD/sub x/, are presented. In the first study, the superconducting transition temperature of PdH/sub x/(D/sub x/) is studied as a function of H(D) concentration, x, in the temperature range from 0.2 K to 4K. The data join smoothly with those reported previously by Miller and Satterthwaite at higher temperatures, and the composite data are described by the empirical relation T/sub c/ = 150.8 (x-x/sub o/) 2 244 , where x/sub o/ = 0.715 for hydride samples and 0.668 for deuteride samples. The results, when compared with the theoretical predictions of Klein and Papaconstantopoulos, et al., raise questions about the validity of their explanation of the reverse isotope effect, which is based solely on a difference in force constants. In the second study, the effect of the order-disorder structural transition associated with the 50 K anomaly on the superconductivity of PdH/sub x/(D/sub x/) is investigated. Samples were quenched to low temperatures in the disordered state, and their transition temperatures measured. The samples were then annealed just below the anomaly temperature, and the ordering process followed by monitoring the change in sample resistance. The transition temperatures in the ordered state were then measured

  4. Complex band structures of transition metal dichalcogenide monolayers with spin–orbit coupling effects

    International Nuclear Information System (INIS)

    Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

    2016-01-01

    Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2 , where M   =  Mo, W; X   =  S, Se, Te) while including spin–orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed. (paper)

  5. Complex band structures of transition metal dichalcogenide monolayers with spin-orbit coupling effects

    Science.gov (United States)

    Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

    2016-09-01

    Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2, where M  =  Mo, W; X  =  S, Se, Te) while including spin-orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed.

  6. Werner State Structure and Entanglement Classification

    Directory of Open Access Journals (Sweden)

    David W. Lyons

    2012-01-01

    Full Text Available We present applications of the representation theory of Lie groups to the analysis of structure and local unitary classification of Werner states, sometimes called the decoherence-free states, which are states of n quantum bits left unchanged by local transformations that are the same on each particle. We introduce a multiqubit generalization of the singlet state and a construction that assembles these qubits into Werner states.

  7. Structural transitions and hysteresis in clump- and stripe-forming systems under dynamic compression.

    Science.gov (United States)

    McDermott, Danielle; Olson Reichhardt, Cynthia J; Reichhardt, Charles

    2016-11-28

    Using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one dimensional trough potential that controls the local density, causing the system to undergo a series of structural phase transitions from a low density clump lattice to stripes, voids, and a high density uniform state. The compression proceeds via slow elastic motion that is interrupted with avalanche-like bursts of activity as the system collapses to progressively higher densities via plastic rearrangements. The plastic events vary in magnitude from small rearrangements of particles, including the formation of quadrupole-like defects, to large-scale vorticity and structural phase transitions. In the dense uniform phase, the system compresses through row reduction transitions mediated by a disorder-order process. We characterize the rearrangement events by measuring changes in the potential energy, the fraction of sixfold coordinated particles, the local density, and the velocity distribution. At high confinements, we find power law scaling of the velocity distribution during row reduction transitions. We observe hysteresis under a reversal of the compression when relatively few plastic rearrangements occur. The decompressing system exhibits distinct phase morphologies, and the phase transitions occur at lower compression forces as the system expands compared to when it is compressed.

  8. Rare events in many-body systems: reactive paths and reaction constants for structural transitions

    International Nuclear Information System (INIS)

    Picciani, M.

    2012-01-01

    This PhD thesis deals with the study of fundamental physics phenomena, with applications to nuclear materials of interest. We have developed methods for the study of rare events related to thermally activated structural transitions in many body systems. The first method involves the numerical simulation of the probability current associated with reactive paths. After deriving the evolution equations for the probability current, a Diffusion Monte Carlo algorithm is implemented in order to sample this current. This technique, called Transition Current Sampling was applied to the study of structural transitions in a cluster of 38 atoms with Lennard-Jones potential (LJ-38). A second algorithm, called Transition Path Sampling with local Lyapunov bias (LyTPS), was then developed. LyTPS calculates reaction rates at finite temperature by following the transition state theory. A statistical bias based on the maximum local Lyapunov exponents is introduced to accelerate the sampling of reactive trajectories. To extract the value of the equilibrium reaction constants obtained from LyTPS, we use the Multistate Bennett Acceptance Ratio. We again validate this method on the LJ-38 cluster. LyTPS is then used to calculate migration constants for vacancies and divacancies in the α-Iron, and the associated migration entropy. These constants are used as input parameter for codes modeling the kinetic evolution after irradiation (First Passage Kinetic Monte Carlo) to reproduce numerically resistivity recovery experiments in α-Iron. (author) [fr

  9. The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States

    Science.gov (United States)

    Alonso, José L.; Kolesniková, Lucie; Alonso, Elena R.; Mata, Santiago

    2017-06-01

    The number of unidentified lines in the millimeter and submillimeter wave surveys of the interstellar medium has grown rapidly. The major contributions are due to rotational transitions in excited vibrational states of a relatively few molecules that are called the astrophysical weeds. necessary data to deal with spectral lines from astrophysical weeds species can be obtained from detailed laboratory rotational measurements in the microwave and millimeter wave region. A general procedure is being used at Valladolid combining different time and/or frequency domain spectroscopic tools of varying importance for providing the precise set of spectroscopic constants that could be used to search for this species in the ISM. This is illustrated in the present contribution through its application to several significant examples. Fortman, S. M., Medvedev, I. R., Neese, C.F., & De Lucia, F.C. 2010, ApJ,725, 1682 Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile, L. Kolesniková, E. R. Alonso, S. Mata, and J. L. Alonso, The Astrophysical Journal Supplement Series 2017, (in press).

  10. Interfacial Structural Transition in Hydration Shells of a Polarizable Solute.

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Matyushov, Dmitry V

    2015-05-22

    Electrostatics of polar solvation is typically described by harmonic free energy functionals. Polarizability contributes a negative polarization term that can make the harmonic free energy negative. The harmonic truncation fails in this regime. Simulations of polarizable ideal dipoles in water show that water's susceptibility passes through a maximum in the range of polarizabilities zeroing the harmonic term out. The microscopic origin of the nonmonotonic behavior is an interfacial structural transition involving the density collapse of the first hydration layer and enhanced number of dangling OH bonds.

  11. Automated Transition State Searches without Evaluating the Hessian.

    Science.gov (United States)

    Mallikarjun Sharada, Shaama; Zimmerman, Paul M; Bell, Alexis T; Head-Gordon, Martin

    2012-12-11

    Accurate and speedy determination of transition structures (TSs) is essential for computational studies on reaction pathways, particularly when the process involves expensive electronic structure calculations. Many search algorithms require a good initial guess of the TS geometry, as well as a Hessian input that possesses a structure consistent with the desired saddle point. Among the double-ended interpolation methods for generation of the guess for the TS, the freezing string method (FSM) is proven to be far less expensive compared to its predecessor, the growing string method (GSM). In this paper, it is demonstrated that the efficiency of this technique can be improved further by replacing the conjugate gradient optimization step (FSM-CG) with a quasi-Newton line search coupled with a BFGS Hessian update (FSM-BFGS). A second crucial factor that affects the speed with which convergence to the TS is achieved is the quality and cost of the Hessian of the energy for the guessed TS. For electronic structure calculations, the cost of calculating an exact Hessian increases more rapidly with system size than the energy and gradient. Therefore, to sidestep calculation of the exact Hessian, an approximate Hessian is constructed, using the tangent direction and local curvature at the TS guess. It is demonstrated that the partitioned-rational function optimization algorithm for locating TSs with this approximate Hessian input performs at least as well as with an exact Hessian input in most test cases. The two techniques, FSM and approximate Hessian construction, therefore can significantly reduce costs associated with finding TSs.

  12. Influence of Network Structure on Glass Transition Temperature of Elastomers

    Directory of Open Access Journals (Sweden)

    Katarzyna Bandzierz

    2016-07-01

    Full Text Available It is generally believed that only intermolecular, elastically-effective crosslinks influence elastomer properties. The role of the intramolecular modifications of the polymer chains is marginalized. The aim of our study was the characterization of the structural parameters of cured elastomers, and determination of their influence on the behavior of the polymer network. For this purpose, styrene-butadiene rubbers (SBR, cured with various curatives, such as DCP, TMTD, TBzTD, Vulcuren®, DPG/S8, CBS/S8, MBTS/S8 and ZDT/S8, were investigated. In every series of samples a broad range of crosslink density was obtained, in addition to diverse crosslink structures, as determined by equilibrium swelling and thiol-amine analysis. Differential scanning calorimetry (DSC and dynamic mechanical analysis (DMA were used to study the glass transition process, and positron annihilation lifetime spectroscopy (PALS to investigate the size of the free volumes. For all samples, the values of the glass transition temperature (Tg increased with a rise in crosslink density. At the same time, the free volume size proportionally decreased. The changes in Tg and free volume size show significant differences between the series crosslinked with various curatives. These variations are explained on the basis of the curatives’ structure effect. Furthermore, basic structure-property relationships are provided. They enable the prediction of the effect of curatives on the structural parameters of the network, and some of the resulting properties. It is proved that the applied techniques—DSC, DMA, and PALS—can serve to provide information about the modifications to the polymer chains. Moreover, on the basis of the obtained results and considering the diversified curatives available nowadays, the usability of “part per hundred rubber” (phr unit is questioned.

  13. Studies of transition states and radicals by negative ion photodetachment

    Energy Technology Data Exchange (ETDEWEB)

    Metz, Ricardo Baer [Univ. of California, Berkeley, CA (United States)

    1991-12-01

    Negative ion photodetachment is a versatile tool for the production and study of transient neutral species such as reaction intermediates and free radicals. Photodetachment of the stable XHY- anion provides a direct spectroscopic probe of the transition state region of the potential energy surface for the neutral hydrogen transfer reaction X + HY → XH + Y, where X and Y are halogen atoms. The technique is especially sensitive to resonances, which occur at a specific energy, but the spectra also show features due to direct scattering. We have used collinear adiabatic simulations of the photoelectron spectra to evaluate trail potential energy surfaces for the biomolecular reactions and have extended the adiabatic approach to three dimensions and used it to evaluate empirical potential energy surfaces for the I + Hl and Br + HI reactions. In addition, we have derived an empirical, collinear potential energy surface for the Br + HBr reaction that reproduces our experimental results and have extended this surface to three dimensions. Photodetachment of a negative ion can be also used to study neutral free radicals. We have studied the vibrational and electronic spectroscopy of CH2NO2 by photoelectron spectroscopy of CH2NO2-, determining the electron affinity of CH2NO2, gaining insight on the bonding of the 2B1 ground state and observing the 2A2 excited state for the first time. Negative ion photodetachment also provides a novel and versatile source of mass-selected, jet-cooled free radicals. We have studied the photodissociation of CH2NO2 at 270, 235, and 208 nm, obtaining information on the dissociation products by measuring the kinetic energy release in the photodissociation.

  14. Studies of transition states and radicals by negative ion photodetachment

    Energy Technology Data Exchange (ETDEWEB)

    Metz, R.B.

    1991-12-01

    Negative ion photodetachment is a versatile tool for the production and study of transient neutral species such as reaction intermediates and free radicals. Photodetachment of the stable XHY{sup {minus}} anion provides a direct spectroscopic probe of the transition state region of the potential energy surface for the neutral hydrogen transfer reaction X + HY {yields} XH + Y, where X and Y are halogen atoms. The technique is especially sensitive to resonances, which occur at a specific energy, but the spectra also show features due to direct scattering. We have used collinear adiabatic simulations of the photoelectron spectra to evaluate trail potential energy surfaces for the biomolecular reactions and have extended the adiabatic approach to three dimensions and used it to evaluate empirical potential energy surfaces for the I + Hl and Br + HI reactions. In addition, we have derived an empirical, collinear potential energy surface for the Br + HBr reaction that reproduces our experimental results and have extended this surface to three dimensions. Photodetachment of a negative ion can be also used to study neutral free radicals. We have studied the vibrational and electronic spectroscopy of CH{sub 2}NO{sub 2} by photoelectron spectroscopy of CH{sub 2}NO{sub 2}{sup {minus}}, determining the electron affinity of CH{sub 2}NO{sub 2}, gaining insight on the bonding of the {sup 2}B{sub 1} ground state and observing the {sup 2}A{sub 2} excited state for the first time. Negative ion photodetachment also provides a novel and versatile source of mass-selected, jet-cooled free radicals. We have studied the photodissociation of CH{sub 2}NO{sub 2} at 270, 235, and 208 nm, obtaining information on the dissociation products by measuring the kinetic energy release in the photodissociation.

  15. Account of states with indefinite spin in calculations of intercombination collisional transitions

    International Nuclear Information System (INIS)

    Gordeev, S.V.; Chirtsov, A.S.

    1986-01-01

    States with indefinite spin are used in the second order of the perturbation theory as intermediate states for calculating electronic collisional transitions with changing spin between excited states of atoms. The rate coefficient for 4 1 P-4 3 D transition in helium is estimated

  16. Evaluation of Fluorescent Analogs of Deoxycytidine for Monitoring DNA Transitions from Duplex to Functional Structures

    Directory of Open Access Journals (Sweden)

    Yogini P. Bhavsar

    2011-01-01

    Full Text Available Topological variants of single-strand DNA (ssDNA structures, referred to as “functional DNA,” have been detected in regulatory regions of many genes and are thought to affect gene expression. Two fluorescent analogs of deoxycytidine, Pyrrolo-dC (PdC and 1,3-diaza-2-oxophenoxazine (tC∘, can be incorporated into DNA. Here, we describe spectroscopic studies of both analogs to determine fluorescent properties that report on structural transitions from double-strand DNA (dsDNA to ssDNA, a common pathway in the transition to functional DNA structures. We obtained fluorescence-detected circular dichroism (FDCD spectra, steady-state fluorescence spectra, and fluorescence lifetimes of the fluorophores in DNA. Our results show that PdC is advantageous in fluorescence lifetime studies because of a distinct ~2 ns change between paired and unpaired bases. However, tC∘ is a better probe for FDCD experiments that report on the helical structure of DNA surrounding the fluorophore. Both fluorophores provide complementary data to measure DNA structural transitions.

  17. Magic pairs and structural transitions in binary metallic clusters.

    Science.gov (United States)

    Cune, Liviu-Cristian

    2012-06-04

    Structures and binding energies for bimetallic clusters consisting of a large variety of atomic species are obtained for all atomic sizes N≤40 and all concentrations, using an interatomic potential derived within a quasi-classical description. It is found that increasing the difference between the two types of atoms leads to a gradual disappearance of the well-known homo-atomic geometric magic numbers and the appearance of magic pairs corresponding to the number of atoms of each atomic species in binary nanostructures with higher stability. This change is accompanied by structural transitions and ground-state↔isomer inversions, induced by changes in composition or concentration. There is a clear tendency towards phase separation, the core-shell radial segregation being predominant (energetically favored) in this model. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Self-Structured Conductive Filament Nanoheater for Chalcogenide Phase Transition.

    Science.gov (United States)

    You, Byoung Kuk; Byun, Myunghwan; Kim, Seungjun; Lee, Keon Jae

    2015-06-23

    Ge2Sb2Te5-based phase-change memories (PCMs), which undergo fast and reversible switching between amorphous and crystalline structural transformation, are being utilized for nonvolatile data storage. However, a critical obstacle is the high programming current of the PCM cell, resulting from the limited pattern size of the optical lithography-based heater. Here, we suggest a facile and scalable strategy of utilizing self-structured conductive filament (CF) nanoheaters for Joule heating of chalcogenide materials. This CF nanoheater can replace the lithographical-patterned conventional resistor-type heater. The sub-10 nm contact area between the CF and the phase-change material achieves significant reduction of the reset current. In particular, the PCM cell with a single Ni filament nanoheater can be operated at an ultralow writing current of 20 μA. Finally, phase-transition behaviors through filament-type nanoheaters were directly observed by using transmission electron microscopy.

  19. Detecting critical state before phase transition of complex biological systems by hidden Markov model.

    Science.gov (United States)

    Chen, Pei; Liu, Rui; Li, Yongjun; Chen, Luonan

    2016-07-15

    Identifying the critical state or pre-transition state just before the occurrence of a phase transition is a challenging task, because the state of the system may show little apparent change before this critical transition during the gradual parameter variations. Such dynamics of phase transition is generally composed of three stages, i.e. before-transition state, pre-transition state and after-transition state, which can be considered as three different Markov processes. By exploring the rich dynamical information provided by high-throughput data, we present a novel computational method, i.e. hidden Markov model (HMM) based approach, to detect the switching point of the two Markov processes from the before-transition state (a stationary Markov process) to the pre-transition state (a time-varying Markov process), thereby identifying the pre-transition state or early-warning signals of the phase transition. To validate the effectiveness, we apply this method to detect the signals of the imminent phase transitions of complex systems based on the simulated datasets, and further identify the pre-transition states as well as their critical modules for three real datasets, i.e. the acute lung injury triggered by phosgene inhalation, MCF-7 human breast cancer caused by heregulin and HCV-induced dysplasia and hepatocellular carcinoma. Both functional and pathway enrichment analyses validate the computational results. The source code and some supporting files are available at https://github.com/rabbitpei/HMM_based-method lnchen@sibs.ac.cn or liyj@scut.edu.cn Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  20. Spin-state transition and phase separation in multi-orbital Hubbard model

    Science.gov (United States)

    Ishihara, Sumio; Suzuki, Ryo; Watanabe, Tsutomu

    2010-03-01

    Exotic phenomena in correlated electron systems are responsible for competition and cooperation between multi-electronic phases. In particular, in perovskite cobaltites, there is the spin-state degree of freedom, i.e., multiple spin states due to the different electron configurations in a single ion. The multiple spin states occur by changes in the carrier concentration, temperature and other parameters. In the lightly hole doped region between the low-spin band insulator (BI) and the high-spin (HS) ferromagnetic metallic (FM) states, several inhomogeneous features have been reported experimentally. We address the issues of the spin-state transition and the phase separation (PS) associated with this transition by analyzing the multi-orbital Hubbard model [1]. We examine the electronic structures in hole doped and undoped systems by the variational Monte-Carlo (VMC) method. We find that the electronic PS is realized between the nonmagnetic BI and the HS FM metal. We conclude that the different band widths play an essential role in the present electronic PS. [1] R. Suzuki, T. Watanabe, and S. Ishihara, Phys. Rev. B 80, 054410 (2009).

  1. On the quark structure of resonance states in dual models

    International Nuclear Information System (INIS)

    Volkov, D.V.; Zheltukhin, A.A.; Pashnev, A.I.

    1975-01-01

    It is shown using as an example the Veneziano dual model, that each particular dual model already contains a certain latent quark structure unambiauously determined by internal properties of the dual model. To prove this degeneration of the resonance state spectrum is studied by introducing an additional disturbing interaction into the model being considered. Induced transitions of particles into a vacuum act as such an additional disturbance. This method complements the known factorization method of Fubini, Gordon and Veneziano and turns out to be free from an essential limitation of the latter connected with implicit assumption about the basence of internal additive laws of conservation in the model. By using the method of induced transitions of particles into a vacuum it has been possible to show that the resonance state spectrum is indeed more degenerated than it should be expected from the factorization theorem, and that the supplementary degeneration corresponds to the quark model with an infinite number of quarks of the increasing mass. Structures of some terms of the dual amplitude expansion over the degrees of the constant of the induced transition of particles to vacuum are considered; it is shown that the summation of this expansion may be reduced to a solution of a certain integral equation. On the basis of the integral equation obtained an integral representation ofr dual amplitudes is established. The problems related with degeneration of resonance states and with determination of additive quantum numbers leading to the quark interpretation of the degeneration being considered are discussed

  2. Discrepancy of structural and electronic transitions in the vicinity of the Metal-Insulator-transition in V2 O 3

    Science.gov (United States)

    Kim, Hyun-Tak; Shin, Jun-Hwan; Choi, Jung-Young; Kim, Bong-Jun

    2011-03-01

    Vanadium sesquioxide (V2 O3) , representative of strongly correlated electronic system, has been known as undergoing the MIT (Metal-Insulator-Transition) which is between rhombohedral paramagnetic metallic phase and monoclinic antiferromagnetic insulating phase near the transition temperature, (Tc) ~ }150 K. In order to reveal a relation between electronic and structural atomic transition, we has measured the temperature dependence of DC conductivity and structural crystallographic characterization with various temperatures from 90 K to 300 K by using low-temperature X-Ray diffraction (LTXRD). The obtained results show a discrepancy of structural and electronic transitions. This discrepancy can be explained by forming of the metallic puddles whose the size and number increased by nucleation and percolation[1,2] during the electronic transition progress from 120 K to 180 K. The puddles have an insulating monoclinic structure before the structural phase transition at ~ 185 K. These metallic puddles are induced by the MIT not related to the SPT (structure phase transition). (1. M. M. Qazilbash et al., Science 318, 1750 (2007); 2. B. J. Kim et al., Phys. Rev. B 77, 235401(2008))

  3. The structural transition of the Na_{309} clusters

    Science.gov (United States)

    Reyes-Nava, Juan A.; Moreira, Joel; Pantoja, Joel; Ibáñez, Guillermo R.; Garzón, Ignacio L.

    2016-09-01

    Theoretical insights are provided for understanding why the structural changes detected by photoelectronic measurements on the canonical ensemble of clusters Na_{309} do not induce any signal on their experimental specific heat. The cooling down of a collection of these clusters, whose atomic interactions are modeled with the Gupta potential, reveals that Na_{309} has indeed two configurations of enhanced stability. The most stable one is a perfect icosahedral structure (ico configuration), just as was determined by experiments. The candidate derived from the interaction model for the unknown configuration is a kind of hcp variation of the first (ico-hcp configuration). It has more atoms with low coordination, but also more atoms with high coordination. But the difference between the quantities of the first ones is greater than the difference between the amounts of the second ones, causing a slight loss of the cluster cohesion. Additionally, the properties of an ensemble of Na_{309} clusters in thermodynamic equilibrium were determined. The comparison between theoretical and experimental results shows that the model only reproduces the properties of the solid-solid transition. However, its predictions for the melting and premelting are wrong. We suggest that both failures could be consequences of only one elementary fault: the underestimation of the cohesion of the atoms with low coordination. This source of error of the model would not affect the description of the structural transition, since this transformation is essentially caused by clusters made up of atoms with high coordination. In spite of its mistakes, the model allowed to determine for the first time a candidate for the unknown solid phase of these clusters. This structure, as well as the elementary fault suggested for the model, must be confirmed by ab-initio calculations.

  4. Discovering Unique, Low-Energy Transition States Using Evolutionary Molecular Memetic Computing

    DEFF Research Database (Denmark)

    Ellabaan, Mostafa M Hashim; Ong, Y.S.; Handoko, S.D.

    2013-01-01

    be accurately identified through the transition states. Transition states describe the paths of molecular systems in transiting across stable states. In this article, we present the discovery of unique, low-energy transition states and showcase the efficacy of their identification using the memetic computing...... for the global search, Berny algorithm for individual learning, and make use of the valley-adaptive clearing scheme as the niching strategy in the spirit of Lamarckian learning. Experiments with a number of small non-cyclic molecules demonstrated excellent efficacy of the MMC compared to recent advances...

  5. Rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states: observation of Q-branch perturbation-allowed transitions with delta(k - l) = 0, +/-3, +/-6 and anomalies in the rovibrational structure of the v5 = 1 state.

    Science.gov (United States)

    Macholl, Sven; Mäder, Heinrich; Harder, Hauke; Margulès, Laurent; Dréan, Pascal; Cosléou, Jean; Demaison, Jean; Pracna, Petr

    2009-01-29

    The rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states has been investigated in the centimeter- and millimeter-wave ranges. R-branch (J + 1 (kl = +1, A2) with J observed in which a cluster of levels interacted strongly over a large range in J. This process led to the observation of 55 perturbation-allowed transitions following the selection rules delta(k - l) = +/-3, +/-6. In particular, (kl = +1, A+) (kl = -2, A-), (kl = +4, A+) (kl = +1, A-), (kl = +2) (kl = -1), (kl = +3) (kl = 0), (kl = +2) (kl = -3), and (kl = +3) (kl = -3). The various aspects of the regional resonances are discussed in detail. An accidental near-degeneracy of the kl = 0 and kl = -4 levels at J = 26/27 led to the observation of perturbation-allowed transitions following the selection rule delta(k-l) = +/-6 with (kl = +2) (kl = -4). A corresponding near-degeneracy between kl = -1 and kl = -3 levels at J = 30/31 led to the detection of similar transitions, but with (kl = +3) (kl = -3). In the range 230-480 GHz, R-branch rotational transitions have been measured by absorption spectroscopy up to J = 49 in the ground-state and up to J = 50 in the v5 = 1 vibrational state. The transition frequencies have been analyzed using various reduced forms of the effective Hamiltonians. The data for the v5 = 1 vibrational state have been fitted successfully using two models up to seventh order with delta k = +/-3 interaction parameters constrained (dt constrained to zero, and epsilon to zero or to the ground-state value). On the other hand, reductions with the (delta k = +/-1, deltal = -/+2) interaction parameter q12 fixed to zero failed to reproduce the experimental data since the parameters defining the reduction transformation do not arise in the correct order of magnitude. The ground-state data have been analyzed including parameters up to fourth order constraining either parameters of the delta k = +/-3 interactions to zero (reduction A), or of the delta k = +/-6 interactions to zero

  6. Simulations of viscoelastic fluids using a coupled lattice Boltzmann method: Transition states of elastic instabilities

    Directory of Open Access Journals (Sweden)

    Jin Su

    2017-11-01

    Full Text Available Elastic instabilities could happen in viscoelastic flows as the Weissenberg number is enlarged, and this phenomenon makes the numerical simulation of viscoelastic fluids more difficult. In this study, we introduce a coupled lattice Boltzmann method to solve the equations of viscoelastic fluids, which has a great capability of simulating the high Weissenberg number problem. Different from some traditional methods, two kinds of distribution functions are defined respectively for the evolution of the momentum and stress tensor equations. We mainly aim to investigate some key factors of the symmetry-breaking transition induced by elastic instability of viscoelastic fluids using this numerical coupled lattice Boltzmann method. In the results, we firstly find that the ratio of kinematical viscosity has an important influence on the transition of the elastic instability; the transition between the single stationary and cycling dominant vortex can be controlled via changing the ratio of kinematical viscosity in a periodic extensional flow. Finally, we can also observe a new transition state of instability for the flow showing the banded structure at higher Weissenberg number.

  7. Modelling transition states of a small once-through boiler

    Energy Technology Data Exchange (ETDEWEB)

    Talonpoika, T. [Lappeenranta Univ. of Technology (Finland). Dept. of Energy Technology

    1997-12-31

    This article presents a model for the unsteady dynamic behaviour of a once-through counter flow boiler that uses an organic working fluid. The boiler is a compact waste-heat boiler without a furnace and it has a preheater, a vaporiser and a superheater. The relative lengths of the boiler parts vary with the operating conditions since they are all parts of a single tube. The boiler model is presented using a selected example case that uses toluene as the process fluid and flue gas from natural gas combustion as the heat source. The dynamic behaviour of the boiler means transition from the steady initial state towards another steady state that corresponds to the changed process conditions. The solution method chosen is to find such a pressure of the process fluid that the mass of the process fluid in the boiler equals the mass calculated using the mass flows into and out of the boiler during a time step, using the finite difference method. A special method of fast calculation of the thermal properties is used, because most of the calculation time is spent in calculating the fluid properties. The boiler is divided into elements. The values of the thermodynamic properties and mass flows are calculated in the nodes that connect the elements. Dynamic behaviour is limited to the process fluid and tube wall, and the heat source is regarded as to be steady. The elements that connect the preheater to the vaporiser and the vaporiser to the superheater are treated in a special way that takes into account a flexible change from one part to the other. The initial state of the boiler is received from a steady process model that is not a part of the boiler model. The known boundary values that may vary during the dynamic calculation were the inlet temperature and mass flow rates of both the heat source fluid and the process fluid. The dynamic boiler model is analysed for linear and step charges of the entering fluid temperatures and flow rates. The heat source side tests show that

  8. Using swarm intelligence for finding transition states and reaction paths.

    Science.gov (United States)

    Fournier, René; Bulusu, Satya; Chen, Stephen; Tung, Jamie

    2011-09-14

    We describe an algorithm that explores potential energy surfaces (PES) and finds approximate reaction paths and transition states. A few (≈6) evolving atomic configurations ("climbers") start near a local minimum M1 of the PES. The climbers seek a shallow ascent, low energy, path toward a saddle point S12, cross over to another valley of the PES, and climb down to a new minimum M2 that was not known beforehand. Climbers use both energy and energy derivatives to make individual decisions, and they use relative fitness to make team-based decisions. In sufficiently long runs, they keep exploring and may go through a sequence M1-S12-M2-S23-M3 ... of minima and saddle points without revisiting any of the critical points. We report results on eight small test systems that highlight advantages and disadvantages of the method. We also investigated the PES of Li(8), Al(7)(+), Ag(7), and Ag(2)NH(3) to illustrate potential applications of this new method. © 2011 American Institute of Physics

  9. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics

    Science.gov (United States)

    Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.

    2015-06-01

    Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.

  10. Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

    Directory of Open Access Journals (Sweden)

    P. A. Bhobe

    2015-10-01

    Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

  11. Nonequilibrium steady states in correlated electron systems - Photoinduced insulator-metal transition and optical response

    International Nuclear Information System (INIS)

    Tsuji, Naoto; Oka, Takashi; Aoki, Hideo

    2010-01-01

    To reveal the nature of the photoinduced insulator-metal transition, we show that an exact analysis of the Falicov-Kimball model subject to external ac electric fields becomes possible with Floquet's method combined with the nonequilibrium dynamical mean-field theory. The nonequilibrium steady state that appears during irradiation of a pump light is shown to be determined if the dissipation in a certain heat-bath model is introduced. This has enabled us to predict that novel features characteristic of the photoexcited steady states, i.e., negative weight (gain) in the low-energy region and dip structures around the photon energy of the pump light, should be observed in the optical conductivity. Special emphasis is put on the role of dissipation, for which we elaborate the dependence of the steady state on the strength of dissipation and the temperature of the heat bath.

  12. Youth and administrator perspectives on transition in Kentucky's state agency schools.

    Science.gov (United States)

    Marshall, Amy; Powell, Norman; Pierce, Doris; Nolan, Ronnie; Fehringer, Elaine

    2012-01-01

    Students, a large percentage with disabilities, are at high risk for poor post-secondary outcomes in state agency education programs. This mixed-methods study describes the understandings of student transitions in state agency education programs from the perspectives of youth and administrators. Results indicated that: transition is more narrowly defined within alternative education programs; key strengths of transition practice are present in nontraditional schools; and the coordination barriers within this fluid inter-agency transition system are most apparent in students' frequent inter-setting transitions between nontraditional and home schools.

  13. Structural phase transition and elastic properties of mercury chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com [School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Shriya, S. [School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria)

    2012-08-15

    Pressure induced structural transition and elastic properties of ZnS-type (B3) to NaCl-type (B1) structure in mercury chalcogenides (HgX; X = S, Se and Te) are presented. An effective interionic interaction potential (EIOP) with long-range Coulomb, as well charge transfer interactions, Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbor ions and van der Waals interactions are considered. Emphasis is on the evaluation of the pressure dependent Poisson's ratio {nu}, the ratio R{sub BT/G} of B (bulk modulus) over G (shear modulus), anisotropy parameter, Shear and Young's modulus, Lame constant, Kleinman parameter, elastic wave velocity and thermodynamical property as Debye temperature. The Poisson's ratio behavior infers that Mercury chalcogenides are brittle in nature. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of elastic and thermodynamical properties explicitly the ductile (brittle) nature of HgX and still awaits experimental confirmations. Highlights: Black-Right-Pointing-Pointer Vast volume discontinuity in phase diagram infers transition from ZnS to NaCl structure. Black-Right-Pointing-Pointer The shear elastic constant C{sub 44} is nonzero confirms the mechanical stability. Black-Right-Pointing-Pointer Pressure dependence of {theta}{sub D} infers the softening of lattice with increasing pressure. Black-Right-Pointing-Pointer Estimated bulk, shear and tetragonal moduli satisfied elastic stability criteria. Black-Right-Pointing-Pointer In both B3 and B1 phases, C{sub 11} and C{sub 12} increase linearly with pressure.

  14. Seniority structure of the cranked shell model wave function and the pairing phase transition

    International Nuclear Information System (INIS)

    Wu, C.S.; Zeng, J.Y.; Center of Theoretical Physics, China Center of Advanced Science and Technology

    1989-01-01

    The accurate solutions to the low-lying eigenstates of the cranked shell model Hamiltonian are obtained by the particle-number-conserving treatment, in which a many-particle configuration truncation is adopted instead of the conventional single-particle level truncation. The variation of the seniority structures of low-lying eigenstates with rotational frequency ω is analyzed. The gap parameter of the yrast band decreases with ω very slowly, though the seniority structure has undergone a great change. It is suggested to use the seniority structure to indicate the possible pairing phase transition from a superconducting state to a normal state. The important blocking effects on the low-lying eigenstates are discussed

  15. γ- α iso-structural Transition in Cerium

    Science.gov (United States)

    Yao, Yongxin; Lanatà, Nicola; Wang, Cai-Zhuang; Schmalian, Jörg; Haule, Kristjan; Kotliar, Gabriel; Ho, Kai-Ming

    2014-03-01

    We present zero-temperature first-principle calculations of elemental cerium, and we compute its pressure-volume phase diagram within a theoretical framework able to describe simultaneously both the α and the γ phase. A surprising result revealed by our study is the presence of a clear signature of the transition at zero temperature, and that this signature can be observed if and only if the spin-orbit coupling is taken into account. Our calculations indicate that the transition line in the pressure-temperature phase diagram of this material has a low- T critical point at negative pressures, placed very close to zero temperature. This suggests that cerium is very close to being ``quantum critical'', in agreement with recent experiments. Collaboration supported by the US DOE through CMSCN. Research at Ames Laboratory supported by the US DOE, Office of BES, DMSE. Ames Laboratory is operated for the US DOE by Iowa State University under Contract No. DE-AC02-07CH11358.

  16. Visualization of the ultrafast structural phase transitions in warm dense matter

    Science.gov (United States)

    Mo, Mianzhen

    2017-10-01

    It is still a great challenge to obtain real-time atomistic-scale information on the structural phase transitions that lead to warm dense matter state. Recent advances in ultrafast electron diffraction (UED) techniques have opened up exciting prospects to unravel the mechanisms of solid-liquid phase transitions under these extreme non-equilibrium conditions. Here we report on precise measurements of melt time dependency on laser excitation energy density that resolve for the first time the transition from heterogeneous to homogeneous melting. This transition appears in both polycrystalline and single-crystal gold nanofilms with distinct measurable differences. These results test predictions from molecular-dynamics simulations with different interatomic potential models. These data further deliver accurate structure factor data to large wavenumbers that allow us to constrain electron-ion equilibration constants. Our results demonstrate electron-phonon coupling strength much weaker than DFT calculations, and contrary to previous results, provide evidence for bond softening. This work is supported by DOE Office of Science, Fusion Energy Science under FWP 100182, and the DOE BES Accelerator and Detector R&D program.

  17. Arab States in Transition | CRDI - Centre de recherches pour le ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Researchers will study key participants in transitions, their motivation, goals and organization; examine the role of institutions in ensuring a successful transition; document the nature of the small revolutions that are accompanying the big ones; and investigate the interplay between ... Date de début. 22 septembre 2011 ...

  18. Transition from glass to graphite in manufacture of composite aircraft structure

    Science.gov (United States)

    Buffum, H. E.; Thompson, V. S.

    1978-01-01

    The transition from fiberglass reinforced plastic composites to graphite reinforced plastic composites is described. Structural fiberglass design and manufacturing background are summarized. How this experience provides a technology base for moving into graphite composite secondary structure and then to composite primary structure is considered. The technical requirements that must be fulfilled in the transition from glass to graphite composite structure are also included.

  19. Discontinuous jamming transitions in soft materials: coexistence of flowing and jammed states

    International Nuclear Information System (INIS)

    Dennin, Michael

    2008-01-01

    Many systems in nature exhibit transitions between fluid-like states and solid-like states, or 'jamming transitions'. There is a strong theoretical foundation for understanding equilibrium phase transitions that involve solidification, or jamming. Other jamming transitions, such as the glass transition, are less well understood. The jamming phase diagram has been proposed to unify the description of equilibrium phase transitions, the glass transitions, and other nonequilibrium jamming transitions. As with equilibrium phase transitions, which can either be first order (discontinuous in a relevant order parameter) or second order (continuous), one would expect that generalized jamming transitions can be continuous or discontinuous. In studies of flow in complex fluids, there is a wide range of evidence for discontinuous transitions, mostly in the context of shear localization, or shear banding. In this paper, I review the experimental evidence for discontinuous transitions. I focus on systems in which there is a discontinuity in the rate of strain between two, coexisting states: one in which the material is flowing and the other in which it is solid-like. (topical review)

  20. Characterizing structural transitions using localized free energy landscape analysis.

    Directory of Open Access Journals (Sweden)

    Nilesh K Banavali

    Full Text Available Structural changes in molecules are frequently observed during biological processes like replication, transcription and translation. These structural changes can usually be traced to specific distortions in the backbones of the macromolecules involved. Quantitative energetic characterization of such distortions can greatly advance the atomic-level understanding of the dynamic character of these biological processes.Molecular dynamics simulations combined with a variation of the Weighted Histogram Analysis Method for potential of mean force determination are applied to characterize localized structural changes for the test case of cytosine (underlined base flipping in a GTCAGCGCATGG DNA duplex. Free energy landscapes for backbone torsion and sugar pucker degrees of freedom in the DNA are used to understand their behavior in response to the base flipping perturbation. By simplifying the base flipping structural change into a two-state model, a free energy difference of upto 14 kcal/mol can be attributed to the flipped state relative to the stacked Watson-Crick base paired state. This two-state classification allows precise evaluation of the effect of base flipping on local backbone degrees of freedom.The calculated free energy landscapes of individual backbone and sugar degrees of freedom expectedly show the greatest change in the vicinity of the flipping base itself, but specific delocalized effects can be discerned upto four nucleotide positions away in both 5' and 3' directions. Free energy landscape analysis thus provides a quantitative method to pinpoint the determinants of structural change on the atomic scale and also delineate the extent of propagation of the perturbation along the molecule. In addition to nucleic acids, this methodology is anticipated to be useful for studying conformational changes in all macromolecules, including carbohydrates, lipids, and proteins.

  1. Coherent structures and wavepackets in subsonic transitional turbulent jets

    Science.gov (United States)

    Yang, Haihua; Zhang, Xingchen; Ran, Lingke; Sun, Dejun; Wan, Zhenhua

    2017-02-01

    A large eddy simulation (LES) is performed for two subsonic jets with a Reynolds number of Re=10^5, which have different core temperatures, i.e., the cold and hot jet. The far-field overall sound pressure levels (OASPL) and noise spectra are well validated against previous experimental results. It is found that the OASPL is raised by heating at shallow angles. The most energetic coherent structures are extracted with specified frequencies using the filter based on the frequency domain variant of the snapshot method of proper orthogonal decomposition (POD). The m=0,1 modes have high coherence of near-field pressure for both jets, while the coherence of m=0 modes is enhanced greatly by heating. Based on the coherent structures, spatial wavepackets are educed and the characteristics of growth, saturation and decay are analyzed and compared between the two jets in detail. The results show that heating would enhance the linear growth rate for high frequency components, and nonlinear growth rates for low frequency components in general, which are responsible for higher OASPL in the hot jet. The far-field sound generated by wavepackets is computed using the Kirchhoff extrapolation, which matches well with that of LES at shallow angles. This indicates that the wavepackets associated with coherent structures are dominant sound sources in forced transitional turbulent jets. Additionally, the present POD method is proven to be a robust tool to extract the salient features of the wavepackets in turbulent flows.

  2. Equilibrium theory of molecular fluids: Structure and freezing transitions

    Science.gov (United States)

    Ram, Jokhan

    2014-05-01

    In this article we review equilibrium theory of molecular fluids which includes structure and freezing transitions. The application of the theory to evaluate the pair correlation functions using Integral Equation methods and Computer Simulations have been discussed. Freezing of classical complex fluids based on the density functional approach is also discussed and compare a variety of its versions. Transitions discussed are sensitive to the value of direct correlation functions of the effective liquid which is required as an input information in the theory. Accurate evaluation of pair correlation functions is emphasized. Calculation of these correlation functions which pose problems in the case of ordered phases is discussed. The pair correlation functions of the ordered phase, which are supposed to be made up of two contributions, one that preserves the symmetry of the isotropic phase and a second that breaks it, are discussed. A new free-energy functional developed for an inhomogeneous system that contains both symmetry conserved and symmetry broken parts of the direct pair correlation function is discussed. The most useful three dimensional reference interaction site model (3D-RISM) and its extension done recently by many workers is discussed. Application of this theory to a large variety of complex systems in combination with the density functional theory method implemented in the Amsterdam density functional software package is discussed. Coupling of the 3D-RISM salvation theory with molecular dynamics in the Amber molecular dynamics package is also given. The importance of the density functional theory for the study of the structure and phase behaviour of hard polyhedral is also discussed. The dynamical density functional and its generalized form applied for many important class of problems such as binary mixture, anisotropic particles dynamics of freezing and wetting, colloidal samples, particle self diffusion in complex environment, colloidal sedimentation

  3. Small Quantum Structures with Small State Spaces

    Science.gov (United States)

    Navara, Mirko

    2008-01-01

    We summarize and extend results about “small” quantum structures with small dimensions of state spaces. These constructions have contributed to the theory of orthomodular lattices. More general quantum structures (orthomodular posets, orthoalgebras, and effect algebras) admit sometimes simplifications, but there are problems where no progress has been achieved.

  4. Transitions in the computational power of thermal states for measurement-based quantum computation

    International Nuclear Information System (INIS)

    Barrett, Sean D.; Bartlett, Stephen D.; Jennings, David; Doherty, Andrew C.; Rudolph, Terry

    2009-01-01

    We show that the usefulness of the thermal state of a specific spin-lattice model for measurement-based quantum computing exhibits a transition between two distinct 'phases' - one in which every state is a universal resource for quantum computation, and another in which any local measurement sequence can be simulated efficiently on a classical computer. Remarkably, this transition in computational power does not coincide with any phase transition, classical, or quantum in the underlying spin-lattice model.

  5. Fast Transition between High-soft and Low-soft States in GRS 1915 ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    intensity in GRS 1758 − 258. Though transition from low-hard to high-soft states are seen in many Galactic black hole candidate sources, a transition between two different intensity states (high and low) with similar physical parameters of the accretion disk was not observed in GRS 1915 + 105 or in any other black hole ...

  6. 31 CFR 560.406 - Transshipment or transit through United States prohibited.

    Science.gov (United States)

    2010-07-01

    ... 31 Money and Finance: Treasury 3 2010-07-01 2010-07-01 false Transshipment or transit through United States prohibited. 560.406 Section 560.406 Money and Finance: Treasury Regulations Relating to... TRANSACTIONS REGULATIONS Interpretations § 560.406 Transshipment or transit through United States prohibited...

  7. Predicting landscape vegetation dynamics using state-and-transition simulation models

    Science.gov (United States)

    Colin J. Daniel; Leonardo. Frid

    2012-01-01

    This paper outlines how state-and-transition simulation models (STSMs) can be used to project changes in vegetation over time across a landscape. STSMs are stochastic, empirical simulation models that use an adapted Markov chain approach to predict how vegetation will transition between states over time, typically in response to interactions between succession,...

  8. Migration transition in small Northern and Eastern Caribbean states.

    Science.gov (United States)

    Mcelroy, J L; De Albuquerque, K

    1988-01-01

    1 area of intra-Caribbean migration that has been overlooked is the "migration transition"--the transformation of rapidly modernizing societies from net labor exporters to net labor importers. This article assembles 8 case studies to 1) briefly present a spectrum of migration experiences in the Caribbean, 2) uncover some transitions under way, 3) pinpoint the forces that underlie the migration transition, and 4) point out some of the more important policy implications of labor migration reversals. The 8 island societies sampled for illustration purposes include 1) the Bahamas and the US Virgin Islands as post-migration transition societies (Zelinsky's advanced society), 2) the British Virgin Islands and the Cayman Islands as undergoing transition (Zelinsky's late transitional society), and 3) Anguilla, St. Kitts-Nevis, Turks and Caicos, and Montserrat as premigration transition societies (Zelinsky's early transitional society). Population data for the islands were derived primarily from the West Indian censuses and government statistics. These 8 historical sketches reveal certain commonalities. All are at various stages in a long-term economic restructuring to displace traditional staple crops with more income elastic, high value export services. In such societies, population growth and progress along the migration transition is an increasing function of this kind of successful export substitution. In addition, along the migration and economic transitions, such insular economies exhibit a relatively large public sector (20-30% of all activity), declining unemployment, increasing fiscal autonomy, and are committed to a development strategy remarkably similar to the "successful" model of the Bahamas and the US Virgin Islands. Cursory evidence suggests that, because of intersectoral competition for land and labor, there is an inverse relationship between farm effort/manufacturing employment and tourism intensity. This review suggests that small islands undergoing

  9. Flexible transition state theory for a variable reaction coordinate: Derivation of canonical and microcanonical forms

    International Nuclear Information System (INIS)

    Robertson, Struan; Wagner, Albert F.; Wardlaw, David M.

    2000-01-01

    A completely general canonical and microcanonical (energy-resolved) flexible transition state theory (FTST) expression for the rate constant is derived for an arbitrary choice of reaction coordinate. The derivation is thorough and rigorous within the framework of FTST and replaces our previous treatments [Robertson et al., J. Chem. Phys. 103, 2917 (1995); Robertson et al., Faraday Discuss. Chem. Soc. 102, 65 (1995)] which implicitly involved some significant assumptions. The canonical rate expressions obtained here agree with our earlier results. The corresponding microcanonical results are new. The rate expressions apply to any definition of the separation distance between fragments in a barrierless recombination (or dissociation) that is held fixed during hindered rotations at the transition state, and to any combination of fragment structure (atom, linear top, nonlinear top). The minimization of the rate constant with respect to this definition can be regarded as optimizing the reaction coordinate within a canonical or microcanonical framework. The expression is analytic except for a configuration integral whose evaluation generally requires numerical integration over internal angles (from one to five depending on the fragment structures). The form of the integrand in this integral has important conceptual and computational implications. The primary component of the integrand is the determinant of the inverse G-matrix associated with the external rotations and the relative internal motion of the fragments. (c) 2000 American Institute of Physics

  10. Energy Demand Modeling Methodology of Key State Transitions of Turning Processes

    Directory of Open Access Journals (Sweden)

    Shun Jia

    2017-04-01

    Full Text Available Energy demand modeling of machining processes is the foundation of energy optimization. Energy demand of machining state transition is integral to the energy requirements of the machining process. However, research focus on energy modeling of state transition is scarce. To fill this gap, an energy demand modeling methodology of key state transitions of the turning process is proposed. The establishment of an energy demand model of state transition could improve the accuracy of the energy model of the machining process, which also provides an accurate model and reliable data for energy optimization of the machining process. Finally, case studies were conducted on a CK6153i CNC lathe, the results demonstrating that predictive accuracy with the proposed method is generally above 90% for the state transition cases.

  11. Unique Reversible Crystal-to-Crystal Phase TransitionStructural and Functional Properties of Fused Ladder Thienoarenes

    KAUST Repository

    Abe, Yuichiro

    2017-08-15

    Donor-acceptor type molecules based on fused ladder thienoarenes, indacenodithiophene (IDT) and dithienocyclopenta-thienothiophene (DTCTT), coupled with benzothiadiazole, are prepared and their solid-state structures are investigated. They display a rich variety of solid phases ranging from amorphous glass states to crystalline states, upon changes in the central aromatic core and side group structures. Most notably, the DTCTT-based derivatives showed reversible crystal-to-crystal phase transitions in heating and cooling cycles. Unlike what has been seen in π−conjugated molecules variable temperature XRD revealed that structural change occurs continuously during the transition. A columnar self-assembled structure with slip-stacked π−π interaction is proposed to be involved in the solid-state. This research provides the evidence of unique structural behavior of the DTCTT-based molecules through the detailed structural analysis. This unique structural transition paves the way for these materials to have self-healing of crystal defects, leading to improved optoelectronic properties.

  12. (Electronic structure and reactivities of transition metal clusters)

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

    The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

  13. The electronic structure and metal-insulator transitions in vanadium oxides

    International Nuclear Information System (INIS)

    Mossanek, Rodrigo Jose Ochekoski

    2010-01-01

    The electronic structure and metal-insulator transitions in vanadium oxides (SrVO 3 , CaVO 3 , LaVO 3 and YVO 3 ) are studied here. The purpose is to show a new interpretation to the spectra which is coherent with the changes across the metal-insulator transition. The main experimental techniques are the X-ray photoemission (PES) and X-ray absorption (XAS) spectroscopies. The spectra are interpreted with cluster model, band structure and atomic multiplet calculations. The presence of charge-transfer satellites in the core-level PES spectra showed that these vanadium oxides cannot be classified in the Mott-Hubbard regime. Further, the valence band and core-level spectra presented a similar behavior across the metal insulator transition. In fact, the structures in the spectra and their changes are determined by the different screening channels present in the metallic or insulating phases. The calculated spectral weight showed that the coherent fluctuations dominate the spectra at the Fermi level and give the metallic character to the SrVO 3 and CaVO 3 compounds. The vanishing of this charge fluctuation and the replacement by the Mott-Hubbard screening in the LaVO 3 and YVO 3 systems is ultimately responsible for the opening of a band gap and the insulating character. Further, the correlation effects are, indeed, important to the occupied electronic structure (coherent and incoherent peaks). On the other hand, the unoccupied electronic structure is dominated by exchange and crystal field effects (t2g and eg sub-bands of majority and minority spins). The optical conductivity spectrum was obtained by convoluting the removal and addition states. It showed that the oxygen states, as well as the crystal field and exchange effects are necessary to correctly compare and interpret the experimental results. Further, a correlation at the charge-transfer region of the core-level and valence band optical spectra was observed, which could be extended to other transition metal

  14. Pressure-induced Td to 1T' structural phase transition in WTe2

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yonghui; Chen, Xuliang; Li, Nana; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying; Pan, Xingchen; Song, Fengqi; Wang, Baigeng; Yang, Wenge; Yang, Zhaorong; Zhang, Yuheng (CIW); (Chinese Aca. Sci.); (CHPSTAR- China); (Nanjing)

    2016-11-21

    WTe2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

  15. Calculation of the hyperfine structure transition energy and lifetime in the one-electron Bi[sup 82+] ion

    Energy Technology Data Exchange (ETDEWEB)

    Finkbeiner, M. (Fachbereich Physik, Univ. Kassel (Germany)); Fricke, B. (Fachbereich Physik, Univ. Kassel (Germany)); Kuehl, T. (GSI, Darmstadt (Germany))

    1993-05-03

    We calculate the energy and lifetime of the ground state hyperfine structure transition in one-electron Bi[sup 82+]. The influence of various distributions of the magnetic moment and the electric charge in the nucleus [sub 83][sup 209]Bi on energy and lifetime is studied. (orig.)

  16. Gyration-radius dynamics in structural transitions of atomic clusters

    Science.gov (United States)

    Yanao, Tomohiro; Koon, Wang S.; Marsden, Jerrold E.; Kevrekidis, Ioannis G.

    2007-03-01

    This paper is concerned with the structural transition dynamics of the six-atom Morse cluster with zero total angular momentum, which serves as an illustrative example of the general reaction dynamics of isolated polyatomic molecules. It develops a methodology that highlights the interplay between the effects of the potential energy topography and those of the intrinsic geometry of the molecular internal space. The method focuses on the dynamics of three coarse variables, the molecular gyration radii. By using the framework of geometric mechanics and hyperspherical coordinates, the internal motions of a molecule are described in terms of these three gyration radii and hyperangular modes. The gyration radii serve as slow collective variables, while the remaining hyperangular modes serve as rapidly oscillating "bath" modes. Internal equations of motion reveal that the gyration radii are subject to two different kinds of forces: One is the ordinary force that originates from the potential energy function of the system, while the other is an internal centrifugal force. The latter originates from the dynamical coupling of the gyration radii with the hyperangular modes. The effects of these two forces often counteract each other: The potential force generally works to keep the internal mass distribution of the system compact and symmetric, while the internal centrifugal force works to inflate and elongate it. Averaged fields of these two forces are calculated numerically along a reaction path for the structural transition of the molecule in the three-dimensional space of gyration radii. By integrating the sum of these two force fields along the reaction path, an effective energy curve is deduced, which quantifies the gross work necessary for the system to change its mass distribution along the reaction path. This effective energy curve elucidates the energy-dependent switching of the structural preference between symmetric and asymmetric conformations. The present

  17. Structural and magnetic transitions in BaMnF4

    International Nuclear Information System (INIS)

    Shapiro, S.M.; Cowley, R.A.; Cox, D.E.; Eibschutz, M.; Guggenheim, H.J.

    1976-01-01

    Neutron scattering studies have been undertaken to probe the structural and magnetic transitions in BaMnF 4 occurring at T/sub c/ = 247 +- 0.5K and T/sub N/ approximately 26K respectively. Below T/sub c/ superlattice reflections are observed at incommensurate positions along the [zeta 1 / 2 1 / 2 ] and [zeta00] directions of the base centered orthorhombic (A2 1 am) Brillouin zone. The new reflections appear at q 1 = (+-0.392, +-0.5, +-0.5), q 2 = (+-0.216, 0, 0) and q 3 = 3(+-0.176, +-0.5, +-0.5) which bear the relationship q 2 = 2q 1 and q 3 = 3q 1 . Above T/sub c/ critical scattering is observed only at the q 1 positions implying the existence of a primary order parameter with the wave vector Q 1 and either harmonics or secondary distortions with wave vectors q 2 and q 3 . Below T/sub N/ magnetic superlattice peaks (q 0 /sup M/) were observed characteristic of the antiferromagnetic structure of the isostructural compounds BaNiF 4 and BaFeF 4 . Two sets of satellite peaks q 1 /sup M/ and q 2 /sup M/ analogous to the nuclear satellites were also found. The magnon dispersion curves were measured and near neighbor exchange constants determined

  18. Chromospheric counterparts of solar transition region unresolved fine structure loops

    Science.gov (United States)

    Pereira, Tiago M. D.; Rouppe van der Voort, Luc; Hansteen, Viggo H.; De Pontieu, Bart

    2018-04-01

    Low-lying loops have been discovered at the solar limb in transition region temperatures by the Interface Region Imaging Spectrograph (IRIS). They do not appear to reach coronal temperatures, and it has been suggested that they are the long-predicted unresolved fine structures (UFS). These loops are dynamic and believed to be visible during both heating and cooling phases. Making use of coordinated observations between IRIS and the Swedish 1-m Solar Telescope, we study how these loops impact the solar chromosphere. We show for the first time that there is indeed a chromospheric signal of these loops, seen mostly in the form of strong Doppler shifts and a conspicuous lack of chromospheric heating. In addition, we find that several instances have a inverse Y-shaped jet just above the loop, suggesting that magnetic reconnection is driving these events. Our observations add several puzzling details to the current knowledge of these newly discovered structures; this new information must be considered in theoretical models. Two movies associated to Fig. 1 are available at http://https://www.aanda.org

  19. Direct investigations of deformation and yield induced structure transitions in polyamide 6 below glass transition temperature with WAXS and SAXS

    DEFF Research Database (Denmark)

    Guo, Huilong; Wang, Jiayi; Zhou, Chengbo

    2015-01-01

    Deformation and yield induced structure transitions of polyamide 6 (PA6) were detected with the combination of the wide- and small-angle X-ray scattering (WAXS and SAXS) at 30 degrees C below glass transition temperature (T-g) of PA6. During deformation, gamma-alpha phase transition was found...... at elastic stage. The concentrated stress in crystals at elastic stage provided adequate energy for the direct gamma-alpha phase transition under T-g. The force to promote the gamma-phase into a phase directly is insufficient at the yield stage and a transient phase as a compromise was formed. The transient...... phase was confirmed by DSC measurements and assisted the gamma-alpha phase transition indirectly. The gamma-phase slips into incomplete fragments at yield point, and the parts along tensile direction are responsible for the formation of transient phase. The gamma-fragments after yield is oriented...

  20. An explanation for the pseudogap states and the quantum phase transitions beneath the Dome

    Science.gov (United States)

    Cabo, Alejandro Genaro; Vielza, Yoandri; Domingues, Mauricio

    The work present the results of a model proposed to improve the understanding of the normal state of cuprate superconductors. The analysis reproduces the antiferromagnetic correlations and insulator character of these materials. Further, the discussion led to an outstanding prediction: the existence of well defined pseudogap states, which physical origin constitutes still today a debated question. The pseudogap emerges as a paramagnetic excited state, breaking the square crystal symmetry of the CuO planes in the same way as the AF order does it in the real material. The results defined the pseudogap effect as being of pure Coulomb origin. The Fermi surface exhibits the property defining its name: a momentum dependent gap which, that closes at the four corners of the Brillouin cell. The effect of the hole doping on both the AF-Insulator and the pseudogap states was investigated. The evolutions of the energy and band structure with hole doping, became able to predict the quantum phase transition (QPT) which La2CuO4 and other cuprate materials show at doping value, laying ``beneath'' the superconductor ``Dome''. The energies of the insulator and pseudogap states, both tend to coincide at a critical doping value of 0.2, at which the QPT is observed in the material. The doping evolution of the Fermi surface evaluated in for the insulator state, reproduce the experimental results for La2CuO4. We acknoweledge the support received from the Network of the ICTP Net-35.

  1. Photoelectron spectroscopy studies of mixed-valence states of Sm overlayers on transition-metal surfaces

    International Nuclear Information System (INIS)

    Tao Lian.

    1990-01-01

    To investigate and understand how the mixed-valent state of rare earths (RE) is formed and affected by their interactions with transition metals (TM), synchrotron-radiation-excited photoelectron spectroscopy was used to systematically study valence states of Sm overlayers on three TM surfaces as functions of Sm coverages. On polycrystalline Ta, Sm always has a mixed-valent state, consisting of the trivalent state and the divalent state. At a coverage of 0.02 monolayer, Sm has an average valence of 2.24. As the coverage increases, the Sm 3+ and Sm 2+ components increase at different rates. Sm on polycrystalline Cu behaves quite differently. At coverages below one monolayer, all the Sm ions adopt the trivalent state. When the coverage exceeds one monolayer, Sm 2+ ions appear, with a resulting average valence of 2.52. After that the average valence does not change significantly. On a Cu(110) single crystal surface, the situation is found to closely resemble that observed on polycrystalline Cu. These results indicate that the Sm-Ta interaction is weak compared to the Sm-Sm interaction, while the Sm-Cu interaction is stronger and affects the electronic structure

  2. The nuclear industry's transition to risk-informed regulation and operation in the United States

    International Nuclear Information System (INIS)

    Kadak, Andrew C.; Matsuo, Toshihiro

    2007-01-01

    This paper summarizes a study of the transition of the United States nuclear industry from a prescriptive regulatory structure to a more risk informed approach to operations and regulations. The transition occurred over a 20 yr period in which gradual changes were made in the fundamental regulations and to the approach to nuclear safety and operations. While the number of actual regulatory changes were few, they are continuing. The utilities that embraced risk informed operations made dramatic changes in the way they approached operations and outage management. Those utilities that used risk in operations showed dramatic improvement in safety based on Institute of Nuclear Power Operations (INPO) performance indicators. It was also shown that the use of risk did not negatively affect safety performance of the plants compared to standard prescriptive approaches. This was despite having greater flexibility in compliance to regulatory standards and the use of the newly instituted risk-informed reactor oversight process. Key factors affecting the successful transition to a more risk-informed approach to regulations and operations are: strong top management support and leadership both at the regulator and the utility; education and training in risk principles and probabilistic risk Assessment tools for engineers, operators and maintenance staff; a slow and steady introduction of risk initiatives in areas that can show value to both the regulator and the industry; a transparent regulatory foundation built around a safety goal policy and the development of a strong safety culture at the utility to allow for more independence in safety compliance and risk management. The experience of the United States shows positive results in both safety and economics. The INPO and NRC metrics presented show that the use of risk information in operations and regulation is marginally better with no degradation in safety when plants that have embraced risk-informed approaches are compared

  3. Electronic Structure of the fcc Transition Metals Ir, Rh, Pt, and Pd

    DEFF Research Database (Denmark)

    Andersen, O. Krogh

    1970-01-01

    /atom)/Ry, respectively. Spin-orbit coupling is important for all four metals and the coupling parameter varies by 30% over the d bandwidth. Detailed comparisons with de Haas—van Alphen Fermi-surface dimensions have previously been presented and the agreement was very good. Comparison with measured electronic specific......We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states...

  4. Complex transitions between spike, burst or chaos synchronization states in coupled neurons with coexisting bursting patterns

    International Nuclear Information System (INIS)

    Gu Hua-Guang; Chen Sheng-Gen; Li Yu-Ye

    2015-01-01

    We investigated the synchronization dynamics of a coupled neuronal system composed of two identical Chay model neurons. The Chay model showed coexisting period-1 and period-2 bursting patterns as a parameter and initial values are varied. We simulated multiple periodic and chaotic bursting patterns with non-(NS), burst phase (BS), spike phase (SS), complete (CS), and lag synchronization states. When the coexisting behavior is near period-2 bursting, the transitions of synchronization states of the coupled system follows very complex transitions that begins with transitions between BS and SS, moves to transitions between CS and SS, and to CS. Most initial values lead to the CS state of period-2 bursting while only a few lead to the CS state of period-1 bursting. When the coexisting behavior is near period-1 bursting, the transitions begin with NS, move to transitions between SS and BS, to transitions between SS and CS, and then to CS. Most initial values lead to the CS state of period-1 bursting but a few lead to the CS state of period-2 bursting. The BS was identified as chaos synchronization. The patterns for NS and transitions between BS and SS are insensitive to initial values. The patterns for transitions between CS and SS and the CS state are sensitive to them. The number of spikes per burst of non-CS bursting increases with increasing coupling strength. These results not only reveal the initial value- and parameter-dependent synchronization transitions of coupled systems with coexisting behaviors, but also facilitate interpretation of various bursting patterns and synchronization transitions generated in the nervous system with weak coupling strength. (paper)

  5. Nonlinear optics of light induced structural transitions in confined gallium

    International Nuclear Information System (INIS)

    MacDonald, Kevin Francis

    2002-01-01

    in the kW.cm -2 range induced reversible reflectivity changes with a magnitude of as much as several percent (in the vicinity of the phase transition temperatures) and a typical relaxation time of ∼0.5 μs. These various experiments have illustrated that the modification of gallium's transitional properties, brought about by confinement, facilitates the achievement of a large optical nonlinearity via light-induced structural transformations in the metal. The studies of UPLD interfaces have shown that bulk gallium's nonlinearity is exceptionally broadband, that its response time can be as short as a few picoseconds, and that its relaxation time is typically in the nano- to microsecond range. Furthermore, the data collected have enabled the development and quantitative testing of theories to describe the thermal and non-thermal metallization mechanisms underlying the nonlinearity. The nanoparticles' nonlinear response shares certain characteristics with that of the bulk interfaces but the experimental data suggest that, in contrast to the bulk nonlinearity, it is not derived from a structural transition involving gallium's α phase. (author)

  6. On the 1285,0 keV; 55-184WW state structure

    International Nuclear Information System (INIS)

    Kupryashkin, V.T.; Muzalev, P.N.; Feoktistov, A.I.

    1977-01-01

    The structure of the 184 W (1285.0 keV; 5 - ) states is discussed. Decay of this level is shown schematically. The data on multiplicities and probabilities of the γ-transitions for the levels 1285.0 keV; 5 - of 184 W and 1621.4 keV; 5 - of 182 W are presented. The transition amplitude parameters are plotted for different probabilities B(E3;5 - → I + ). The relation between the collective transition amplitudes is established. Transition amplitude parameters and their collective and two-particle components, as well as impurity amplitudes of collective excitation wave functions and matrix elements are given

  7. Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

    Science.gov (United States)

    Clark, Noel A.

    2000-01-01

    Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and

  8. The 1s x-ray absorption pre-edge structures in transition metal oxides

    NARCIS (Netherlands)

    de Groot, Frank|info:eu-repo/dai/nl/08747610X; Vanko, Gyoergy; Glatzel, Pieter

    2009-01-01

    We develop a general procedure to analyse the pre-edges in 1s x-ray absorption near edge structure (XANES) of transition metal oxides and coordination complexes. Transition metal coordination complexes can be described from a local model with one metal ion. The 1s 3d quadrupole transitions are

  9. Electronic states and structure of D 2 C 76

    Science.gov (United States)

    Cheng, Hai-Ping; Whetten, Robert L.

    1992-09-01

    We have examined by high-level calculations the electronic structure of the recently isolated chiral fullerene molecule C 76 (R. Ettl, I. Chao, F. Diederich and R.L. Whetten, Nature 353 (1991) 149. The relaxed structure maintains D 2 symmetry and has near-ideal bonding angles and lengths for fullerene structures. The electronic density-of-states is dominated by pπ orbitals near the Fermi energy, where it closely resembles the naive tight-binding (Hückel) pattern. The calculated low-energy optical spectrum, and the small HOMO—LUMO gap (1.1 eV) in particular, are in agreement with experiment, and allow for a detailed interpretation of observed near-infrared spectral bands, in terms of four allowed transitions. The vertical ionization potential (8.1 eV) and electron affinity (2.9 eV) are also predicted.

  10. Toward an understanding of the Middle Pleistocene Transition as a structural change in climate stability

    Science.gov (United States)

    Ditlevsen, Peter

    2016-04-01

    The Middle Pleistocene transition signifies a change approximately 1 Myr ago from a period with 40 kyr glacial cycles to a period of approximately 100 kyr cycles in response to the orbital forcing. This change from the "40 kyr world" to the "100 kyr world" is not reflected in noticeable changes in the forcing. To explain this we present a low order conceptual model for the oscillatory dynamics of the ice sheets in terms of a relaxation oscillator with multiple levels subject to the Milankovitch forcing. The model exhibits smooth transitions between three different climate states; an interglacial (i), a mild glacial (g) and a deep glacial (G) as proposed by Paillard (1998). The model suggests a dynamical explanation in terms of the structure of a slow manifold for the observed allowed and ``forbidden'' transitions between the three climate states. With the model, the pacing of the climate oscillations by the astronomical forcing is through the mechanism of phase-resetting of relaxation oscillations in which the internal phase of the oscillation is affected by the forcing.

  11. Structural phase transitions of Ga(Mn)N under high pressure

    Science.gov (United States)

    Sukserm, Akkarach; Pinsook, Udomsilp; Pluengphon, Prayoonsak

    2017-09-01

    Gallium nitride doped with a small concentration of manganese (Ga1-x Mn x N) is one of diluted magnetic semiconductors which can be used for spintronic applications. In this work, Ga31Mn1N32 in the zinc blende (ZB) and rock salt (RS) structures were investigated. We employed the density functional theory (DFT) within the generalized gradient approximation (GGA) to study structural properties, the density of states and the magnetization. The structural phase transitions under pressure up to 60 GPa were also studied. We found that Ga31Mn1N32 in the ZB phase is stable at ambient pressure, and change to the RS phase at about 42 GPa. By using GGA+U, the absolute magnetization is 4.68 μB per cell at 0 GPa. We found also that the absolute magnetization is reduced under pressure.

  12. State of corruption in transition: case of the Czech Republic

    Czech Academy of Sciences Publication Activity Database

    Lízal, Lubomír; Kočenda, Evžen

    2001-01-01

    Roč. 2, č. 2 (2001), s. 137-160 ISSN 1566-0141 R&D Projects: GA AV ČR KSK9058117 Institutional research plan: CEZ:AV0Z7085904 Keywords : Czech Republic * transition * corruption Subject RIV: AH - Economics

  13. State of the Art of Current Practices for Transit Transfers.

    Science.gov (United States)

    1981-07-01

    The major objectives of the study are to: (1) describe and summarize the transfer policies currently in use on U.S. transit properties; (2) identify reasons why properties use or do not use particular transfer policies; (3) determine the consequences...

  14. Simultaneous spin-state-insulator-metal transition in Pr0.5Ca0.5CoO3

    International Nuclear Information System (INIS)

    Saitoh, T.; Yamashita, Y.; Todoroki, N.; Kyomen, T.; Itoh, M.; Higashiguchi, M.; Shimada, K.

    2004-01-01

    The temperature-induced paramagnetism in LaCoO 3 around 100 K has long been known as a characteristic phenomenon of this compound, but its interpretation is not settled yet. One reason is that the low-spin (LS) ground state and other intermediate-spin (IS) or high-spin (HS) states cannot be resolved completely because such states are populated by thermal excitation. Here we present a first observation of a distinct change in the electronic structure due to a pure LS-IS transition of a Co oxide; Pr 0.5 Ca 0.5 CoO 3 exhibits a simultaneous LS-IS and insulator-metal first-order phase transition around 90 K with increasing temperature. Because of the first- order nature of the transition, the IS phase is not populated by thermal excitation, which enables us to investigate the electronic structure of the LS- and IS-Co 3d states, independently. Figure 1 shows temperature-dependent photoemission spec- tra of Pr 0.5 Ca 0.5 CoO 3 . The leading peak A, which is Co 3d t 2g states, is rapidly suppressed from 70 K to 100 K. Compared with a theoretical calculation, this change should be representing the LS to IS spin-state transition. The observed change between the 'pure' LS and IS spectra will exclude the simple LS-HS scenario in LaCoO 3 and hence demonstrates the importance of the IS state in both excited states and the carrier-doped region

  15. Local structure study of the orbital order/disorder transition in LaMnO3

    Science.gov (United States)

    Thygesen, Peter M. M.; Young, Callum A.; Beake, Edward O. R.; Romero, Fabio Denis; Connor, Leigh D.; Proffen, Thomas E.; Phillips, Anthony E.; Tucker, Matthew G.; Hayward, Michael A.; Keen, David A.; Goodwin, Andrew L.

    2017-05-01

    We use a combination of neutron and x-ray total scattering measurements together with pair distribution function (PDF) analysis to characterize the variation in local structure across the orbital order/disorder transition in LaMnO3. Our experimental data are inconsistent with a conventional order/disorder description of the transition, and reflect instead the existence of a discontinuous change in local structure between ordered and disordered states. Within the orbital ordered regime, the neutron and x-ray PDFs are best described by a local structure model with the same local orbital arrangements as those observed in the average (long-range) crystal structure. We show that a variety of meaningfully different local orbital arrangement models can give fits of comparable quality to the experimental PDFs collected within the disordered regime; nevertheless, our data show a subtle but consistent preference for the anisotropic Potts model proposed previously [M. R. Ahmed and G. A. Gehring, Phys. Rev. B 79, 174106 (2009), 10.1103/PhysRevB.79.174106]. The key implications of this model are electronic and magnetic isotropy together with the loss of local inversion symmetry at the Mn site. We conclude with a critical assessment of the interpretation of PDF measurements when characterizing local symmetry breaking in functional materials.

  16. Absence of quantized energy-states local diffusion in semiconductor quantum-dash structures

    KAUST Repository

    Tan, Cheeloon

    2010-01-01

    We present an analysis of InAs/InAlGaAs/InP quantum-dash structures utilizing different degrees of postgrowth-lattice-disordering. The observation of digital transitions among quantized states discards the origins of multiple excited states from a single group of dash ensembles.

  17. Chaotic Dynamics Mediate Brain State Transitions, Driven by Changes in Extracellular Ion Concentrations

    DEFF Research Database (Denmark)

    Rasmussen, Rune; Jensen, Mogens H.; Heltberg, Mathias L.

    2017-01-01

    the transition from sleep to wakefulness. We find that sleep is governed by stable, self-sustained oscillations in neuronal firing patterns, whereas the quiet awake state and active awake state are both governed by irregular oscillations and chaotic dynamics; transitions between these separable awake states......Previous studies have suggested that changes in extracellular ion concentrations initiate the transition from an activity state that characterizes sleep in cortical neurons to states that characterize wakeful- ness. However, because neuronal activity and extra- cellular ion concentrations...... are interdependent, isolating their unique roles during sleep-wake transitions is not possible in vivo. Here, we extend the Averaged-Neuron model and demonstrate that, although changes in extracellular ion concentrations occur concurrently, decreasing the conductance of calcium-dependent potassium channels initiates...

  18. UP-DOWN cortical dynamics reflect state transitions in a bistable network.

    Science.gov (United States)

    Jercog, Daniel; Roxin, Alex; Barthó, Peter; Luczak, Artur; Compte, Albert; de la Rocha, Jaime

    2017-08-04

    In the idling brain, neuronal circuits transition between periods of sustained firing (UP state) and quiescence (DOWN state), a pattern the mechanisms of which remain unclear. Here we analyzed spontaneous cortical population activity from anesthetized rats and found that UP and DOWN durations were highly variable and that population rates showed no significant decay during UP periods. We built a network rate model with excitatory (E) and inhibitory (I) populations exhibiting a novel bistable regime between a quiescent and an inhibition-stabilized state of arbitrarily low rate. Fluctuations triggered state transitions, while adaptation in E cells paradoxically caused a marginal decay of E-rate but a marked decay of I-rate in UP periods, a prediction that we validated experimentally. A spiking network implementation further predicted that DOWN-to-UP transitions must be caused by synchronous high-amplitude events. Our findings provide evidence of bistable cortical networks that exhibit non-rhythmic state transitions when the brain rests.

  19. Transition probabilities of health states for workers in Malaysia using a Markov chain model

    Science.gov (United States)

    Samsuddin, Shamshimah; Ismail, Noriszura

    2017-04-01

    The aim of our study is to estimate the transition probabilities of health states for workers in Malaysia who contribute to the Employment Injury Scheme under the Social Security Organization Malaysia using the Markov chain model. Our study uses four states of health (active, temporary disability, permanent disability and death) based on the data collected from the longitudinal studies of workers in Malaysia for 5 years. The transition probabilities vary by health state, age and gender. The results show that men employees are more likely to have higher transition probabilities to any health state compared to women employees. The transition probabilities can be used to predict the future health of workers in terms of a function of current age, gender and health state.

  20. Exploration of the transition state of the alcohol oxidase catalytic reaction using quantum chemistry methods

    OpenAIRE

    Lasavičius, Edvinas

    2016-01-01

    Alcohol oxidases (AO) have a great potential for the use organic synthesis and manufacturing of biosensors. In this study, a transition state of oxidation of alcohol by AO was investigated using computational chemistry methods. First, the transition state and the intrinsic reaction path were de-termined using Hartree-Fock (HF) theory and STO-3G minimal basis set. Further the calculations of the transition states, reactants and products were expanded to include 3-21G and 6-31*G basis sets at t...

  1. Coherent state approach for the Φ6-lattice model and phase transitions

    International Nuclear Information System (INIS)

    Aguero-Granados, M.A.; Makhan'kov, V.G.

    1991-01-01

    Phase transitions in the lattice version of the Φ 6 -field theory are studied. The generalized coherent states approach to is used. In such a way the roles of kinks and bubbles in phase transitions have been reexamined. It is shown via a numerical analysis that first and second order phase transitions appear due to the behaviour of kinks and bubbles excitations. 12 refs.; 10 figs

  2. The Liquid State Its Structure and Dynamics

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 2; Issue 8. The Liquid State Its Structure and Dynamics. K R Rao. General Article Volume 2 Issue 8 August 1997 pp 26-31 ... Author Affiliations. K R Rao1. 'Gokula', 29/2, 11th Cross Road, 3rd Main, Margosa Road, Malleswaram, Bangalore 560 003, India ...

  3. In search of new structural states of exchangeable apolipoproteins

    International Nuclear Information System (INIS)

    Xicohtencatl-Cortes, J.; Castillo, R.; Mas-Oliva, J.

    2004-01-01

    Based upon state of the art biophysical experimentation, this article focuses on the different structural arrangements exchangeable apolipoproteins achieve when placed on Langmuir monolayers and subjected to changes in lateral pressure. We have studied the monolayers of apolipoproteins CI, CIII, AI, AII, and E that show as secondary structure a high percentage of amphipathic α-helix. This has been achieved employing techniques such as Brewster angle microscopy, synchrotron X-ray diffraction, and surface pressure measurements. In addition, the lateral order of protein arrays has been also studied by atomic force microscopy. These monolayers show that a phase transition from a two-dimensional disorder fluid to an ordered state is detected at relatively high lateral pressure, where unusual one-dimensional solid phases are discovered. While several helices that conform the apolipoprotein are confined to the interface, others are uniformly tilted toward the hydrophobic air or the phospholipid fatty acid chains. Our results suggest that a similar ordering might also occur when these apolipoproteins are attached to a lipoprotein particle such as a high density lipoprotein (HDL) particle. Therefore, changes from a nascent or discoidal HDL to a mature spherical HDL might in parallel involve structural changes as those described in our Langmuir interfaces. Current experimentation is being carried out in order to elucidate if the structural states already found are related to the efficiency of lipid transfer between lipoprotein particles or lipoproteins and the plasma membrane of cells, as well as receptor ligand recognition

  4. Optimal precursors triggering the Kuroshio Extension state transition obtained by the Conditional Nonlinear Optimal Perturbation approach

    Science.gov (United States)

    Zhang, Xing; Mu, Mu; Wang, Qiang; Pierini, Stefano

    2017-06-01

    In this study, the initial perturbations that are the easiest to trigger the Kuroshio Extension (KE) transition connecting a basic weak jet state and a strong, fairly stable meandering state, are investigated using a reduced-gravity shallow water ocean model and the CNOP (Conditional Nonlinear Optimal Perturbation) approach. This kind of initial perturbation is called an optimal precursor (OPR). The spatial structures and evolutionary processes of the OPRs are analyzed in detail. The results show that most of the OPRs are in the form of negative sea surface height (SSH) anomalies mainly located in a narrow band region south of the KE jet, in basic agreement with altimetric observations. These negative SSH anomalies reduce the meridional SSH gradient within the KE, thus weakening the strength of the jet. The KE jet then becomes more convoluted, with a high-frequency and large-amplitude variability corresponding to a high eddy kinetic energy level; this gradually strengthens the KE jet through an inverse energy cascade. Eventually, the KE reaches a high-energy state characterized by two well defined and fairly stable anticyclonic meanders. Moreover, sensitivity experiments indicate that the spatial structures of the OPRs are not sensitive to the model parameters and to the optimization times used in the analysis.

  5. Shape transition of state density for bosonic systems

    Indian Academy of Sciences (India)

    For a finite boson system, the ensemble-averaged state density has been computed with respect to the body interaction rank . The shape of such a state density changes from Gaussian to semicircle as the body rank of the interaction increases. This state density is expressed as a linear superposition of Gaussian and ...

  6. Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mirmelstein, A.; Podlesnyak, A.; dos Santos, Antonio M.; Ehlers, G.; Kerbel, O.; Matvienko, V.; Sefat, A. S.; Saparov, B.; Halder, G. J.; Tobin, J. G.

    2015-08-01

    The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P < 8 GPa andT < 300 K. The observed Cmcm -> Pnma structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

  7. Low-temperature structural phase transition in deuterated and protonated lithium acetate dihydrate

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, F., E-mail: schroeder@kristall.uni-frankfurt.d [Goethe-Universitaet Frankfurt am Main, Institut fuer Geowissenschaften, Abt. Kristallographie, Altenhoeferallee 1, 60438 Frankfurt am Main (Germany); Winkler, B.; Haussuehl, E. [Goethe-Universitaet Frankfurt am Main, Institut fuer Geowissenschaften, Abt. Kristallographie, Altenhoeferallee 1, 60438 Frankfurt am Main (Germany); Cong, P.T.; Wolf, B. [Goethe-Universitaet Frankfurt am Main, Physikalisches Institut, Max-von-Laue-Strasse 1, 60438 Frankfurt am Main (Germany); Avalos-Borja, M. [Instituto Potosino de Investigacion Cientifica y Tecnologica, A.C. Camino a la Presa San Jose 2055, Col. Lomas 4 seccion CP 78216, San Luis Potosi (Mexico); Quilichini, M.; Hennion, B. [Laboratoire Leon Brillouin, CEN Saclay, 91191 Gif-sur-Yvette (France)

    2010-08-15

    Heat capacity measurements of protonated lithium acetate dihydrate show a structural phase transition at T = 12 K. This finding is in contrast to earlier work, where it was thought that only the deuterated compound undergoes a low temperature structural phase transition. This finding is confirmed by low temperature ultrasound spectroscopy, where the structural phase transition is associated with a velocity decrease of the ultrasonic waves, i.e. with an elastic softening. We compare the thermodynamic properties of the protonated and deuterated compounds and discuss two alternatives for the mechanism of the phase transition based on the thermal expansion measurements.

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

    Indian Academy of Sciences (India)

    state configuration are particularly useful because their relatively long wavelengths make them convenient for spectroscopic studies [1]. Although the atomic kinetics depend on, in particular, optical allowed transitions (E1), the weak forbidden transitions (in particular, magnetic dipole, M1 and electric quadrupole, E2) have ...

  9. Estimation and asymptotic theory for transition probabilities in markov renewal multi-state models

    NARCIS (Netherlands)

    Spitoni, Cristian|info:eu-repo/dai/nl/304625957; Verduijn, Marion; Putter, Hein

    2014-01-01

    In this paper we discuss estimation of transition probabilities for semi-Markov multi-state models. Non-parametric and semi-parametric estimators of the transition probabilities for a large class of models (forward going models) are proposed. Large sample theory is derived using the functional delta

  10. Marketing planning: state of the art in a transitional economy

    OpenAIRE

    Marjanova Jovanov, Tamara; Temjanovski, Riste; Fotov, Risto

    2014-01-01

    This paper is provoked by the distorted marketing practices of companies that operate in a transitional economy, specifically Republic of Macedonia. The analysis has two main purposes: 1. to identify the weaknesses in the marketing planning process, 2. to prove the connection of continuous formal marketing planning with business performance, i.e. profitability and market share. Data was obtained from primary and secondary research. Primary research was conducted in the food, i.e. confectioner...

  11. Concurrence of superconductivity and structure transition in Weyl semimetal TaP under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yufeng; Zhou, Yonghui; Guo, Zhaopeng; Han, Fei; Chen, Xuliang; Lu, Pengchao; Wang, Xuefei; An, Chao; Zhou, Ying; Xing, Jie; Du, Guan; Zhu, Xiyu; Yang, Huan; Sun, Jian; Yang, Zhaorong; Yang, Wenge; Mao, Ho-Kwang; Zhang, Yuheng; Wen, Hai-Hu

    2017-12-01

    Weyl semimetal defines a material with three-dimensional Dirac cones, which appear in pair due to the breaking of spatial inversion or time reversal symmetry. Superconductivity is the state of quantum condensation of paired electrons. Turning a Weyl semimetal into superconducting state is very important in having some unprecedented discoveries. In this work, by doing resistive measurements on a recently recognized Weyl semimetal TaP under pressures up to about 100 GPa, we show the concurrence of superconductivity and a structure transition at about 70 GPa. It is found that the superconductivity becomes more pronounced when decreasing pressure and retains when the pressure is completely released. High-pressure x-ray diffraction measurements also confirm the structure phase transition from I41md to P-6m2 at about 70 GPa. More importantly, ab-initial calculations reveal that the P-6m2 phase is a new Weyl semimetal phase and has only one set of Weyl points at the same energy level. Our discovery of superconductivity in TaP by high pressure will stimulate investigations on superconductivity and Majorana fermions in Weyl semimetals.

  12. Optically excited structural transition in atomic wires on surfaces at the quantum limit

    Science.gov (United States)

    Frigge, T.; Hafke, B.; Witte, T.; Krenzer, B.; Streubühr, C.; Samad Syed, A.; Mikšić Trontl, V.; Avigo, I.; Zhou, P.; Ligges, M.; von der Linde, D.; Bovensiepen, U.; Horn-von Hoegen, M.; Wippermann, S.; Lücke, A.; Sanna, S.; Gerstmann, U.; Schmidt, W. G.

    2017-03-01

    Transient control over the atomic potential-energy landscapes of solids could lead to new states of matter and to quantum control of nuclear motion on the timescale of lattice vibrations. Recently developed ultrafast time-resolved diffraction techniques combine ultrafast temporal manipulation with atomic-scale spatial resolution and femtosecond temporal resolution. These advances have enabled investigations of photo-induced structural changes in bulk solids that often occur on timescales as short as a few hundred femtoseconds. In contrast, experiments at surfaces and on single atomic layers such as graphene report timescales of structural changes that are orders of magnitude longer. This raises the question of whether the structural response of low-dimensional materials to femtosecond laser excitation is, in general, limited. Here we show that a photo-induced transition from the low- to high-symmetry state of a charge density wave in atomic indium (In) wires supported by a silicon (Si) surface takes place within 350 femtoseconds. The optical excitation breaks and creates In-In bonds, leading to the non-thermal excitation of soft phonon modes, and drives the structural transition in the limit of critically damped nuclear motion through coupling of these soft phonon modes to a manifold of surface and interface phonons that arise from the symmetry breaking at the silicon surface. This finding demonstrates that carefully tuned electronic excitations can create non-equilibrium potential energy surfaces that drive structural dynamics at interfaces in the quantum limit (that is, in a regime in which the nuclear motion is directed and deterministic). This technique could potentially be used to tune the dynamic response of a solid to optical excitation, and has widespread potential application, for example in ultrafast detectors.

  13. [Phase transition in polymer blends and structure of ionomers and copolymers

    Energy Technology Data Exchange (ETDEWEB)

    1993-01-01

    The main thrust of the program in the past 3 years are summarized: SAXS instrumentation development; structure and dynamics of macro- and supra-molecules, phase transitions in polymer blends and solutions, structure of ionomers, and fractals and anisotropic systems.

  14. 28 CFR 31.102 - State agency structure.

    Science.gov (United States)

    2010-07-01

    ... unit of State government. Details of organization and structure are matters of State discretion... 28 Judicial Administration 1 2010-07-01 2010-07-01 false State agency structure. 31.102 Section 31... Applicants § 31.102 State agency structure. The State agency may be a discrete unit of State government or a...

  15. State and Federal project development procedures for bus rapid transit : managing differences and reducing implementation delays

    Science.gov (United States)

    2011-08-01

    This report documents an investigation into the transportation project development process in the : context of the implementation of bus rapid transit systems on the State Highway System as well as such : systems being part of the Federal New Starts ...

  16. Structural Phase Transition and Material Properties of Few-Layer Monochalcogenides.

    Science.gov (United States)

    Mehboudi, Mehrshad; Fregoso, Benjamin M; Yang, Yurong; Zhu, Wenjuan; van der Zande, Arend; Ferrer, Jaime; Bellaiche, L; Kumar, Pradeep; Barraza-Lopez, Salvador

    2016-12-09

    GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a critical temperature T_{c} well below the melting point. Its consequences on material properties are studied within the framework of Car-Parrinello molecular dynamics and density-functional theory. No in-gap states develop as the structural transition takes place, so that these phase-change materials remain semiconducting below and above T_{c}. As the in-plane lattice transforms from a rectangle into a square at T_{c}, the electronic, spin, optical, and piezoelectric properties dramatically depart from earlier predictions. Indeed, the Y and X points in the Brillouin zone become effectively equivalent at T_{c}, leading to a symmetric electronic structure. The spin polarization at the conduction valley edge vanishes, and the hole conductivity must display an anomalous thermal increase at T_{c}. The linear optical absorption band edge must change its polarization as well, making this structural and electronic evolution verifiable by optical means. Much excitement is drawn by theoretical predictions of giant piezoelectricity and ferroelectricity in these materials, and we estimate a pyroelectric response of about 3×10^{-12}  C/K m here. These results uncover the fundamental role of temperature as a control knob for the physical properties of few-layer group-IV monochalcogenides.

  17. Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method.

    Science.gov (United States)

    Heyden, Andreas; Bell, Alexis T; Keil, Frerich J

    2005-12-08

    A combination of interpolation methods and local saddle-point search algorithms is probably the most efficient way of finding transition states in chemical reactions. Interpolation methods such as the growing-string method and the nudged-elastic band are able to find an approximation to the minimum-energy pathway and thereby provide a good initial guess for a transition state and imaginary mode connecting both reactant and product states. Since interpolation methods employ usually just a small number of configurations and converge slowly close to the minimum-energy pathway, local methods such as partitioned rational function optimization methods using either exact or approximate Hessians or minimum-mode-following methods such as the dimer or the Lanczos method have to be used to converge to the transition state. A modification to the original dimer method proposed by [Henkelman and Jonnson J. Chem. Phys. 111, 7010 (1999)] is presented, reducing the number of gradient calculations per cycle from six to four gradients or three gradients and one energy, and significantly improves the overall performance of the algorithm on quantum-chemical potential-energy surfaces, where forces are subject to numerical noise. A comparison is made between the dimer methods and the well-established partitioned rational function optimization methods for finding transition states after the use of interpolation methods. Results for 24 different small- to medium-sized chemical reactions covering a wide range of structural types demonstrate that the improved dimer method is an efficient alternative saddle-point search algorithm on medium-sized to large systems and is often even able to find transition states when partitioned rational function optimization methods fail to converge.

  18. Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques

    Czech Academy of Sciences Publication Activity Database

    Vlček, Antonín; Záliš, Stanislav

    2007-01-01

    Roč. 251, 3-4 (2007), s. 258-287 ISSN 0010-8545 R&D Projects: GA MŠk 1P05OC068; GA MŠk OC 139 Institutional research plan: CEZ:AV0Z40400503 Keywords : charge-transfer transition * DFT technique * excited states * spectroscopy Subject RIV: CG - Electrochemistry Impact factor: 8.568, year: 2007

  19. Structural dependence of the galvanomagnetic properties of transition-metal aluminide thin films

    CERN Document Server

    Kim, K W; Jeong, M H; Lee, Y P; Rhee, J Y

    1999-01-01

    The structural dependences of the galvanomagnetic properties of Co-Al and Fe-Al alloy films were investigated in this study. Ordered and disordered alloy films with thickness of 150 nm were prepared by using the flash evaporation technique on the heated and cooled substrates, respectively. The temperature dependence of resistance was measured in the range of 2 approx 300 K range with and without a magnetic field of 0.5 T. The influence of the order-disorder structural transition on the temperature dependence of the resistance is discussed in connection with the results for the magnetic properties and is analyzed in the framework of the partial localization of the electronic states and variable-range hopping conductivity.

  20. Alpha-decay fine structure versus electromagnetic transitions

    International Nuclear Information System (INIS)

    Peltonen, S.

    2003-01-01

    Alpha decay of even-even Rn isotopes is studied microscopically along the lines of Phys. Rev. C 64, 302 (2001). The results are compared against experimental fine-structure hindrance factors (HFs). We consider problems related to reproducing observed HFs with nuclear models, especially in case of the collective 2 + - excitations. We use the QRPA model with isovector SDI interaction in order to systematically evaluate theoretical HFs. Pairing gaps and the experimental energy of the 2 + - state fix all interaction parameters except the ratio between the isovector and isoscalar interaction strengths that is used as an additional free parameter of the model. Correlation between the electromagnetic E2-strength and HFs is observed, depending both on the isotope and the excitation energy. The choice of the single particle basis appears to affect strongly the theoretical HFs. Further and even more systematical studies are required in order explain this behaviour. (author)

  1. Structural phase transitions and topological defects in ion Coulomb crystals

    Energy Technology Data Exchange (ETDEWEB)

    Partner, Heather L. [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany); Nigmatullin, Ramil [Institute of Quantum Physics, Ulm Univ., Ulm (Germany); Burgermeister, Tobias [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany); Keller, Jonas [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany); Pyka, Karsten [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany); Plenio, Martin B. [Center for Integrated Quantum Science and Technology, Ulm Univ., Ulm, (Germany):Institute for Theoretical Physics, Ulm Univ.,Ulm, (Germany); Retzker, Alex [Racah Institute of Physics, The Hebrew University of Jerusalem, Givat Ram (Israel); Zurek, Wojciech Hubert [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); del Campo, Adolfo [Univ. of Massachusetts, Amherst, MA (United States). Dept. of Physics; Mehlstaubler, Tanja E. [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany)

    2014-11-19

    We use laser-cooled ion Coulomb crystals in the well-controlled environment of a harmonic radiofrequency ion trap to investigate phase transitions and defect formation. Topological defects in ion Coulomb crystals (kinks) have been recently proposed for studies of nonlinear physics with solitons and as carriers of quantum information. Defects form when a symmetry breaking phase transition is crossed non-adiabatically. For a second order phase transition, the Kibble-Zurek mechanism predicts that the formation of these defects follows a power law scaling in the rate of the transition. We demonstrate a scaling of defect density and describe kink dynamics and stability. We further discuss the implementation of mass defects and electric fields as first steps toward controlled kink preparation and manipulation.

  2. Acoustic Emissions from Unsteady Transitional Boundary Layer Flow Structures

    National Research Council Canada - National Science Library

    Marboe, R

    2000-01-01

    ...-empirically derived space-time correlation function for the intermittency indicator. A quiet airflow facility was developed to measure the direct acoustic radiation from a naturally transitioning boundary layer...

  3. Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

    Directory of Open Access Journals (Sweden)

    Zhengde Tan

    2013-01-01

    Full Text Available In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA and support vector machine (SVM techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C¹H3 - C²HR³• or •C¹H2 - C²H2R³ (formed from vinyl monomers C¹H²=C²HR³ + H•, using density functional theory (DFT, at the UB3LYP level of theory with 6-31G(d basis set. The optimum support vector regression (SVR model of the reactivity parameter u based on Gaussian radial basis function (RBF kernel (C = 10, ε = 10- 5 and γ = 1.0 produced root-mean-square (rms errors for the training, validation and prediction sets being 0.220, 0.326 and 0.345, respectively. The optimal SVR model for v with the RBF kernel (C = 20, ε = 10- 4 and γ = 1.2 produced rms errors for the training set of 0.123, the validation set of 0.206 and the prediction set of 0.238. The feasibility of applying the transition state quantum chemical descriptors to develop SVM models for reactivity parameters u and v in the U-V scheme has been demonstrated.

  4. Excited State Dynamics and Semiconductor-to-Metallic Phase Transition of VO2 Thin Film

    National Research Council Canada - National Science Library

    Liu, Huimin

    2004-01-01

    .... Vanadium dioxide shows an ultrafast, passive phase transition (PT) from a monoclinic semiconductor phase to a metallic tetragonal rutile structure when the sample temperature is above 68 degrees C...

  5. Photo-crystallography: from the structure towards the electron density of metastable states

    Energy Technology Data Exchange (ETDEWEB)

    Legrand, V [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France); Carbonera, C [Institut de Chimie de la Matiere Condensee de Bordeaux, UPR CNRS 9048, Universite de Bordeaux 1, Groupe de Sciences Moleculaires, 87 Avenue du Docteur Schweitzer, 33608 Pessac cedex (France); Pillet, S [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France); Souhassou, M [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France); Letard, J F [Institut de Chimie de la Matiere Condensee de Bordeaux, UPR CNRS 9048, Universite de Bordeaux 1, Groupe de Sciences Moleculaires, 87 Avenue du Docteur Schweitzer, 33608 Pessac cedex (France); Guionneau, P [Institut de Chimie de la Matiere Condensee de Bordeaux, UPR CNRS 9048, Universite de Bordeaux 1, Groupe de Sciences Moleculaires, 87 Avenue du Docteur Schweitzer, 33608 Pessac cedex (France); Lecomte, C [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, CNRS UMR 7036, UHP Nancy 1, Faculte des sciences, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-les-Nancy Cedex (France)

    2005-01-01

    A photo-crystallographic study of Fe(btr){sub 2}(NCS){sub 2}{center_dot}H{sub 2}O was performed in order to describe the modification of structures and charge densities on going from the ground low spin (LS) state to the metastable high spin (HS) state during the LIESST phenomenon at 15 K. Related photo-magnetic and spectroscopic measurements are also described. We show that at 15 K, the thermally quenched and photo-induced structures of the metastable HS state are identical. For comparison, we also derived the structure of the HS and LS states at 130 K in the hysteresis loop; the thermal spin transition and the LIESST spin transition exhibit similar structural behaviours.

  6. New transition in the vortex liquid state of YBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Kwok, Wai-Kwong; Karapetrov, Goran; Welp, Ulrich; Rydh, Andreas; Crabtree, George W.; Paulius, Lisa; Figueras, Jordi; Puig, Teresa; Obradors, X.

    2006-01-01

    We have carried out angular dependent magneto-transport measurements on optimally doped, untwinned YBa 2 Cu 3 O 7-δ crystals irradiated with high energy heavy ions to determine the onset of vortex line tension in the vortex liquid state. The dose matching field was controlled and kept at a low level to partially preserve the first order vortex lattice melting transition. A Bose glass transition is observed below the lower critical point which then transforms into a first order phase transition near 4 T. We find that the locus of points which indicates the onset of vortex line tension overlaps with the Bose glass transition line at low fields and then deviates at higher fields, indicating a new transition line in the vortex liquid state. This new line in the vortex liquid phase is dose independent and extends beyond the upper critical point

  7. Dynamical transitions in large systems of mean field-coupled Landau-Stuart oscillators: Extensive chaos and cluster states

    Energy Technology Data Exchange (ETDEWEB)

    Ku, Wai Lim; Girvan, Michelle; Ott, Edward [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States)

    2015-12-15

    In this paper, we study dynamical systems in which a large number N of identical Landau-Stuart oscillators are globally coupled via a mean-field. Previously, it has been observed that this type of system can exhibit a variety of different dynamical behaviors. These behaviors include time periodic cluster states in which each oscillator is in one of a small number of groups for which all oscillators in each group have the same state which is different from group to group, as well as a behavior in which all oscillators have different states and the macroscopic dynamics of the mean field is chaotic. We argue that this second type of behavior is “extensive” in the sense that the chaotic attractor in the full phase space of the system has a fractal dimension that scales linearly with N and that the number of positive Lyapunov exponents of the attractor also scales linearly with N. An important focus of this paper is the transition between cluster states and extensive chaos as the system is subjected to slow adiabatic parameter change. We observe discontinuous transitions between the cluster states (which correspond to low dimensional dynamics) and the extensively chaotic states. Furthermore, examining the cluster state, as the system approaches the discontinuous transition to extensive chaos, we find that the oscillator population distribution between the clusters continually evolves so that the cluster state is always marginally stable. This behavior is used to reveal the mechanism of the discontinuous transition. We also apply the Kaplan-Yorke formula to study the fractal structure of the extensively chaotic attractors.

  8. Hydrogen-assisted laser-induced resonant transitions between metastable states of antiprotonic helium atoms

    International Nuclear Information System (INIS)

    Ketzer, B.; Hartmann, F.J.; Egidy, T. von

    1996-11-01

    Laser resonance transitions between normally metastable states of antiprotonic helium atoms were observed making use of state dependent quenching effects caused by small admixtures of H 2 molecules. By selectively shortening the lifetimes of states with higher principal quantum number n as compared to those of lower n, this method for the first time provides access to all initially populated metastable states of p-bar He + atoms. This was demonstrated by observing the transitions (n,l) = (38,l) → (39,l+1), l 35, 36, 37 and (n,l) = (37,l) → (38,l+1), l = 34, 35, 36. (author)

  9. Hydrogen-assisted laser-induced resonant transitions between metastable states of antiprotonic helium atoms

    CERN Document Server

    Ketzer, B; Von Egidy, T; Maierl, C; Pohl, R; Eades, John; Widmann, E; Yamazaki, T; Kumakura, M; Morita, N; Hayano, R S; Hori, Masaki; Ishikawa, T; Torii, H A; Sugai, I; Horváth, D

    1997-01-01

    Laser resonance transitions between normally metastable states of antiprotonic helium atoms were observed making use of state dependent quenching effects caused by small admixtures of \\htwo\\ molecules. By selectively shortening the lifetimes of states with higher principal quantum number $n$ as compared to those of lower $n$, this method for the first time provides access to all initially populated metastable states of \\pbar\\hep\\ atoms. This was demonstrated by observing the transitions $(n,l)=(38,l)\\rightarrow (39,l+1),\\ l=35,36,37$ and $(n,l)=(37,l)\\rightarrow (38,l+1),\\ l=34,35,36$.

  10. Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

    DEFF Research Database (Denmark)

    Verma, Ashok K.; Modak, P.; Sharma, Surinder M.

    2013-01-01

    and pressure-induced structural transitions. Both methods yield equilibrium volume and bulk modulus in good agreement with the experimental results. The GGA+spin orbit coupling+U method reproduced all structural transitions under pressure correctly, but the HYB-DFT method failed to reproduce the observed Am......-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order...... to match the experimental data. Thus, neither the GGA+U nor the HYB-DFT methods are able to describe the energetics of Am metal properly in the entire pressure range from 0 GPa to 50 GPa with a single choice of their respectiveU and α parameters. Low binding-energy peaks in the experimental photoemission...

  11. Electronic and thermodynamic properties of the transition between metallic and nonmetallic states in dense media

    International Nuclear Information System (INIS)

    Fortin, Xavier

    1971-01-01

    The effects of thermal excitation are introduced in the study of a simple electronic structure model for condensed media. The choice of a particle-interaction potential leads to a self-consistent calculation performed on a computer. This calculation gives a metal - nonmetal transition similar to the MOTT transition. We consider the effects of temperature and density variations upon this transition. It is possible to make use of this electronic structure to obtain the thermodynamic properties near the transition: pressure, free energy, sound velocity. The numerical results of this simple model are satisfactory. Particularly, if a dielectric constant is taken into account, the transition temperature and density are of the same order of magnitude as those observed experimentally in semiconductors. (author) [fr

  12. Single-ended transition state finding with the growing string method.

    Science.gov (United States)

    Zimmerman, Paul M

    2015-04-05

    Reaction path finding and transition state (TS) searching are important tasks in computational chemistry. Methods that seek to optimize an evenly distributed set of structures to represent a chemical reaction path are known as double-ended string methods. Such methods can be highly reliable because the endpoints of the string are fixed, which effectively lowers the dimensionality of the reaction path search. String methods, however, require that the reactant and product structures are known beforehand, which limits their ability for systematic exploration of reactive steps. In this article, a single-ended growing string method (GSM) is introduced which allows for reaction path searches starting from a single structure. The method works by sequentially adding nodes along coordinates that drive bonds, angles, and/or torsions to a desired reactive outcome. After the string is grown and an approximate reaction path through the TS is found, string optimization commences and the exact TS is located along with the reaction path. Fast convergence of the string is achieved through use of internal coordinates and eigenvector optimization schemes combined with Hessian estimates. Comparison to the double-ended GSM shows that single-ended method can be even more computationally efficient than the already rapid double-ended method. Examples, including transition metal reactivity and a systematic, automated search for unknown reactivity, demonstrate the efficacy of the new method. This automated reaction search is able to find 165 reaction paths from 333 searches for the reaction of NH3 BH3 and (LiH)4 , all without guidance from user intuition. © 2015 Wiley Periodicals, Inc.

  13. Effect of the coupling between electronic structure and crystalline structure on some properties of transition metals; Couplage entre structure electronique et structure cristalline: effet sur quelques proprietes des metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Nastar, M.

    1994-10-14

    The elastic constants, energetic stabilities and vacancy formation energies in transition metals are calculated within a Tight Binding model. In order to outline the effect of the electronic structure, these properties are represented as functions of band filling. The variation of the shear elastic constants of hexagonal close packed (HCP), body centered cubic (BCC) and face centered cubic (FCC) structures, is in contrast with the roughly parabolic behavior of bulk modulus. The general trends are in very good agreement with available experimental and `ab initio` data. The vacancy formation energy in the BCC structure shows strong deviations from bell shape behavior with a maximum corresponding approximately to the band filling of group 6. This band filling effect contributes to the noticeable decrease of the self diffusion rate between group 4 and group 6. We demonstrate that the abrupt increase of the C` elastic constant, the NT{sub 1} (0.-1.1) phonon frequency, the energy differences between BCC and HCP and between FCC and HCP as well as the vacancy formation energy, that occurs when going from Zr to Mo, is related to the presence of a pseudo-gap in the density of states of the BCC structure. Using the recursion method, we show that the general trends of these properties are correctly reproduced when considering only a few moments of the density of states (about 6). On the other hand, details such as the elastic constant singularities, are displayed only with an exact calculation of the density of states. (Author). 173 refs., 84 figs., 5 tabs.

  14. Surface-Induced Frustration in Solid State Polymorphic Transition of Native Cellulose Nanocrystals.

    Science.gov (United States)

    Salminen, Reeta; Baccile, Niki; Reza, Mehedi; Kontturi, Eero

    2017-06-12

    The presence of an interface generally influences crystallization of polymers from melt or from solution. Here, by contrast, we explore the effect of surface immobilization in a direct solid state polymorphic transition on individual cellulose nanocrystals (CNCs), extracted from a plant-based origin. The conversion from native cellulose I to cellulose III crystal occurred via a host-guest inclusion of ethylene diamine inside the crystal. A 60% reduction in CNC width (height) in atomic force microscopy images suggested that when immobilized on a flat modified silica surface, the stresses caused by the inclusion or the subsequent regeneration resulted in exfoliation, hypothetically, between the van der Waals bonded sheets within the crystal. Virtually no changes in dimensions were visible when the polymorphic transition was performed to nonimmobilized CNCs in bulk dispersion. With reservations and by acknowledging the obvious dissimilarities, the exfoliation of cellulose crystal sheets can be viewed as analogous to exfoliation of 2D structures like graphene from a van der Waals stacked solid. Here, the detachment is triggered by an inclusion of a guest molecule inside a host cellulose crystal and the stresses caused by the firm attachment of the CNC on a solid substrate, leading to detachment of molecular sheets or stacks of sheets.

  15. Study of Transitions between Wetting States on Microcavity Arrays by Optical Transmission Microscopy

    DEFF Research Database (Denmark)

    Søgaard, Emil; Andersen, Nis Korsgaard; Smistrup, Kristian

    2014-01-01

    In this article, we present a simple and fast optical method based on transmission microscopy to study the stochastic wetting transitions on micro- and nanostructured polymer surfaces immersed in water. We analyze the influence of immersion time and the liquid pressure on the degree of water...... this threshold, the transitions between the Cassie and the Cassie-impregnating states are reversible, whereas above this threshold, irreversible transitions to the Wenzel state start to occur. The transitions between the different wetting states can be explained by taking into account both the Young-Laplace...... compared the contact angle properties of two polymeric materials (COC and PP) with moderate hydrophobicity. We attributed the difference in the water repellency of the two materials to a difference in the wetting of their nanostructures. Our experimental observations thus indicate that both the diffusion...

  16. Shape transition of state density for bosonic systems

    Indian Academy of Sciences (India)

    ... while the shape of the state density for EGOE(2) with m ≫ 2, is close to Gaussian. The change in shape of the state density, from semicircle to Gaussian for EGOE(k), as m increases from k to m ≫ k for fermions, has been explained mathematically by Mon and French [4] and also by Benet. Pramana – J. Phys., Vol. 81, No.

  17. Band Jahn-Teller structural phase transition in Y2In

    Science.gov (United States)

    Svanidze, E.; Georgen, C.; Hallas, A. M.; Huang, Q.; Santiago, J. M.; Lynn, J. W.; Morosan, E.

    2018-02-01

    The number of paramagnetic materials that undergo a structural phase transition is rather small, which can perhaps explain the limited understanding of the band Jahn-Teller mechanism responsible for this effect. Here we present a structural phase transition observed in paramagnetic Y2In at temperature T0=250 ±5 K. Below T0, the high-temperature hexagonal P 63/m m c phase transforms into the low-temperature orthorhombic P n m a phase. This transition is accompanied by an unambiguous thermal hysteresis of about 10 K, observed in both magnetic susceptibility M /H (T ) and resistivity ρ (T ) , indicating a first-order transition. Band structure calculations suggest a band Jahn-Teller mechanism, during which the degeneracy of electron bands close to the Fermi energy is broken. We establish that this structural phase transition does not have a magnetic component; however, the possibility of a charge density wave formation has not been eliminated.

  18. Quantum phase transitions between a class of symmetry protected topological states

    Energy Technology Data Exchange (ETDEWEB)

    Tsui, Lokman; Jiang, Hong-Chen; Lu, Yuan-Ming; Lee, Dung-Hai

    2015-07-01

    The subject of this paper is the phase transition between symmetry protected topological states (SPTs). We consider spatial dimension d and symmetry group G so that the cohomology group, Hd+1(G,U(1)), contains at least one Z2n or Z factor. We show that the phase transition between the trivial SPT and the root states that generate the Z2n or Z groups can be induced on the boundary of a (d+1)-dimensional View the MathML source-symmetric SPT by a View the MathML source symmetry breaking field. Moreover we show these boundary phase transitions can be “transplanted” to d dimensions and realized in lattice models as a function of a tuning parameter. The price one pays is for the critical value of the tuning parameter there is an extra non-local (duality-like) symmetry. In the case where the phase transition is continuous, our theory predicts the presence of unusual (sometimes fractionalized) excitations corresponding to delocalized boundary excitations of the non-trivial SPT on one side of the transition. This theory also predicts other phase transition scenarios including first order transition and transition via an intermediate symmetry breaking phase.

  19. TRANSIT

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. TRANSIT. SYSTEM: DETERMINE 2D-POSITION GLOBALLY BUT INTERMITTENT (POST-FACTO). IMPROVED ACCURACY. PRINCIPLE: POLAR SATELLITES WITH INNOVATIONS OF: GRAVITY-GRADIENT ATTITUDE CONTROL; DRAG COMPENSATION. WORKS ...

  20. Travel Patterns And Characteristics Of Transit Users In New York State

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Ho-Ling [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Wilson, Daniel W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Reuscher, Tim [Macrosys, Arlington, VA (United States); Chin, Shih-Miao [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Taylor, Rob D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-01

    This research is a detailed examination of the travel behaviors and patterns of transit users within New York State (NYS), primarily based on travel data provided by the National Household Travel Survey (NHTS) in 2009 and the associated Add-on sample households purchased by the New York State Department of Transportation (NYSDOT). Other data sources analyzed in this study include: NYS General Transit Feed Specification (GTFS) to assist in analyzing spatial relationships for access to transit and the creation of Transit Shed geographic areas of 1, 2.5, and 5 miles from transit stop locations, LandScan population database to understand transit coverage, and Census Bureau s American Community Survey (ACS) data to examine general transit patterns and trends in NYS over time. The majority of analyses performed in this research aimed at identifying transit trip locations, understanding differences in transit usage by traveler demographics, as well as producing trip/mode-specific summary statistics including travel distance, trip duration, time of trip, and travel purpose of transit trips made by NYS residents, while also analyzing regional differences and unique travel characteristics and patterns. The analysis was divided into two aggregated geographic regions: New York Metropolitan Transportation Council (NYMTC) and NYS minus NYMTC (Rest of NYS). The inclusion of NYMTC in all analysis would likely produce misleading conclusions for other regions in NYS. TRANSIT COVERAGE The NYS transit network has significant coverage in terms of transit stop locations across the state s population. Out of the 19.3 million NYS population in 2011, about 15.3 million (or 79%) resided within the 1-mile transit shed. This NYS population transit coverage increased to 16.9 million (or 88%) when a 2.5-mile transit shed was considered; and raised to 17.7 million (or 92%) when the 5-mile transit shed was applied. KEY FINDINGS Based on 2009 NHTS data, about 40% of NYMTC households used transit

  1. Rapid Communication: seniority changing transitions in yrast states ...

    Indian Academy of Sciences (India)

    Bhoomika Maheshwari

    2017-10-26

    Oct 26, 2017 ... of seniority has proved to be a powerful tool in explor- ing nuclei close to the magic numbers, and may also be related to the symmetry in pairing of nucleons. The seniority scheme was first introduced by Racah [1] in the atomic context to distinguish the states having same values of L, S and J in LS coupling, ...

  2. Shape transition of state density for bosonic systems

    Indian Academy of Sciences (India)

    density for EGOE(2) with m ≫ 2, is close to Gaussian. The change in shape of the state density, from semicircle to Gaussian for EGOE(k), as m increases from k to m ≫ k for fermions, has been explained mathematically by Mon and French [4] and also by Benet. Pramana – J. Phys., Vol. 81, No. 6, December 2013. 1045 ...

  3. Ground-state structures of Hafnium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  4. Adding Structure to the Transition Process to Advanced Mathematical Activity

    Science.gov (United States)

    Engelbrecht, Johann

    2010-01-01

    The transition process to advanced mathematical thinking is experienced as traumatic by many students. Experiences that students had of school mathematics differ greatly to what is expected from them at university. Success in school mathematics meant application of different methods to get an answer. Students are not familiar with logical…

  5. Structure of nuclear transition matrix elements for neutrinoless ...

    Indian Academy of Sciences (India)

    Bogoliubov model; short-range correlations; .... transition strengths, as well as to reproduce the available measured (β−β−)2ν decay rates. The main objective of the ... The strength of proton–neutron (pn) component of the QQ interaction χpn is varied so ...

  6. State Isomorphism in the Post-Socialist Transition

    Directory of Open Access Journals (Sweden)

    Ioannis Kyvelidis

    2000-02-01

    Full Text Available With the collapse of the communist regimes, the post-socialist countries are facing the problem of building new legal and institutional systems which will adequately address the needs of the markets. They also try to implement new reforms. But the transition towards economic and market reforms across the bloc has been very uneven, producing the countries-winners, countries-laggards, and countries-losers. There have been some attempts to explain that unevenness from the temporal path dependency perspective and from geographic proximity perspective. Can we explain this unevenness better drawing upon the theory of institutional isomorphism? This paper is not ambitious and built exclusively on literature review. It attempts to borrow from some middle-range social theories of institution building and, especially, the theory of institutional isomorphism by DiMaggio and Powell. It shows that some parts of the bloc seem to be surprisingly isomorphic. The paper suggests an explanation of the possible causes and applicability of the phenomenon of isomorphism in the post-Soviet bloc. In particular, it: 1 contrasts the facts of the transformation with the theory of institutional and organizational isomorphism, 2 makes a fair causal comparison with other explanations, 3 claims the adequate causal depth for the explanation, 4 points at an adequate causal mechanism of the transformation.

  7. Phase Transition of MoS2 Bilayer Structures

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Bothra, Pallavi; Pati, Swapan K.

    2016-01-01

    to a heterostructure of the 2H and 1T structures instead of a complete conversion to the 1T bilayer structure. Therefore, we propose that the desired synthesis of the 1T-MoS2 from the bulk 2H-MoS2 takes place through the hybrid 2H-1T structure. Our finding gives physical insight into the experimentally described...... microscopic mechanism of the phase transition in MoS2 and enriches the atomic scale understanding of the interaction of MoS2 with the alkali ions and other transition metal dichalcogenides manifesting a similar phase transition....

  8. Magnetic field effect on state energies and transition frequency of a ...

    Indian Academy of Sciences (India)

    Abstract. By employing a variational method of the Pekar-type, which has different variational parameters in the x–y plane and the z-direction, we study the ground and the first excited state ener- gies and transition frequency between the ground and the first excited states of a strong-coupling polaron in an anisotropic ...

  9. Magnetic field effect on state energies and transition frequency of a ...

    Indian Academy of Sciences (India)

    By employing a variational method of the Pekar-type, which has different variational parameters in the – plane and the z -direction, we study the ground and the first excited state energies and transition frequency between the ground and the first excited states of a strong-coupling polaron in an anisotropic quantum dot ...

  10. State-and-transition models as guides for adaptive management: What are the needs?

    Science.gov (United States)

    State and transaction models (STMs) were conceived as a means to organize information about land potential and vegetation dynamics in rangelands to be used in their management. The basic idea is to describe the plant community states that can occur on a site and the causes of transitions between the...

  11. From War to Politics : Non-State Armed Groups in Transition, 2009 ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    An earlier project (103613) resulted in the creation of a research network on the experience of non-state armed groups (NSAGs) who have made the transition from armed resistance during protracted violent conflicts to political engagement in peace negotiations and post-war state building. This project will continue the ...

  12. Theoretical expression of the internal conversion coefficient of a M1 transition between two atomic states

    International Nuclear Information System (INIS)

    Attallah, F.; Chemin, J.F.; Scheurer, J.N.; Karpeshin, F.; Harston, M.

    1997-01-01

    We have established a general relation for the expression of the internal conversion of an M 1 transition a 1s electronic state to an empty ns electronic bound state. Under the hypothesis that the density of the electron level ρ n satisfies the condition ρ n Γ >> 1 (where Γ is the total width of the excited atomic state) a calculation in the first order gives a relation for the internal conversion coefficient.This relation shows that the internal conversion coefficient takes a resonant character when the nuclear energy transition is smaller than the binding energy of the 1s electron. An application of this relation to an M 1 transition in the case of the ion 125 T e with a charge state Q = 45 and an 1s electron binding energy E B 45 = 35.581 KeV gives the value for the internal conversion coefficient R = 5.7

  13. Structural transitions in conserved, ordered Beclin 1 domains essential to regulating autophagy

    Energy Technology Data Exchange (ETDEWEB)

    Glover, Karen; Li, Yue; Mukhopadhyay, Shreya; Leuthner, Zoe; Chakravarthy, Srinivas; Colbert, Christopher L.; Sinha, Sangita C. (NDSU); (IIT)

    2017-08-10

    Beclin 1 (BECN1) is a key regulator of autophagy, a critical catabolic homeostasis pathway that involves sequestration of selected cytoplasmic components by multilayered vesicles called autophagosomes, followed by lysosomal fusion and degradation. BECN1 is a core component of class III phosphatidylinositol-3-kinase complexes responsible for autophagosome nucleation. Without heterologous binding partners, BECN1 forms an antiparallel homodimer via its coiled-coil domain (CCD). However, the last 16 CCD residues, composing an “overlap helix” (OH), have been crystallized in two mutually exclusive states: either as part of the CCD or packed against the C-terminal β-α repeated, autophagy-specific domain (BARAD). Here, using CD spectroscopy, isothermal titration calorimetry, and small-angle X-ray scattering, we show that in the homodimeric state, the OH transitions between these two different packing states, with the predominant state comprising the OH packed against the BARAD, contrary to expectations based on known BECN1 interactions with heterologous partners. We confirmed this observation by comparing the impact of mutating four residues that mediate packing of the OH against both the CCD and BARAD on structure and stability of the CCD, the OH+BARAD, and the two-domain CCD–BARAD. Last, we used cellular assays to demonstrate that mutation of these OH-interface residues abrogates starvation-induced up-regulation of autophagy but does not affect basal autophagy. In summary, we have identified a BECN1 helical region that transitions between packing as part of either one of two conserved domains (i.e. the CCD or the BARAD). Our findings have important implications for the relative stability of autophagy-inactive and autophagy-active BECN1 complexes.

  14. Band-structure calculations for the 3d transition metal oxides in GW

    Science.gov (United States)

    Lany, Stephan

    2013-02-01

    Many-body GW calculations have emerged as a standard for the prediction of band gaps, band structures, and optical properties for main-group semiconductors and insulators, but it is not well established how predictive the GW method is in general for transition metal (TM) compounds. Surveying the series of 3d oxides within a typical GW approach using the random-phase approximation reveals mixed results, including cases where the calculated band gap is either too small or too large, depending on the oxidation states of the TM (e.g., FeO/Fe2O3, Cu2O/CuO). The problem appears to originate mostly from a too high average d-orbital energy, whereas the splitting between occupied and unoccupied d symmetries seems to be reasonably accurate. It is shown that augmenting the GW self-energy by an attractive (negative) and occupation-independent on-site potential for the TM d orbitals with a single parameter per TM cation can reconcile the band gaps for different oxide stoichiometries and TM oxidation states. In Cu2O, which is considered here in more detail, standard GW based on wave functions from initial density or hybrid functional calculations yields an unphysical prediction with an incorrect ordering of the conduction bands, even when the magnitude of the band gap is in apparent agreement with experiment. The correct band ordering is restored either by applying the d-state potential or by iterating the wave functions to self-consistency, which both have the effect of lowering the Cu-d orbital energy. While it remains to be determined which improvements over standard GW implementations are needed to achieve an accurate ab initio description for a wide range of transition metal compounds, the application of the empirical on-site potential serves to mitigate the problems specifically related to d states in GW calculations.

  15. Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure

    Science.gov (United States)

    Zhang, Yang; Lin, Ling-Fang; Zhang, Jun-Jie; Dagotto, Elbio; Dong, Shuai

    2018-01-01

    The discovery of superconductivity in the two-leg ladder compound BaFe2S3 has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductor family. However, in this 123 series, BaFe2Se3 is an exceptional member, with a magnetic order and crystalline structure different from all others. Recently, an exciting experiment reported the emergence of superconductivity in BaFe2Se3 at high pressure [J. Ying et al., Phys. Rev. B 95, 241109(R) (2017), 10.1103/PhysRevB.95.241109]. In this paper, we report a first-principles study of BaFe2Se3 . Our analysis unveils a variety of qualitative differences between BaFe2S3 and BaFe2Se3 , including in the latter an unexpected chain of transitions with increasing pressure. First, by gradually reducing the tilting angle of iron ladders, the crystalline structure smoothly transforms from P n m a to C m c m at ˜6 GPa. Second, the system becomes metallic at 10.4 GPa. Third, its unique ambient-pressure Block antiferromagnetic ground state is replaced by the more common stripe (so-called CX-type) antiferromagnetic order at ˜12 GPa, the same magnetic state as the 123-S ladder. This transition is found at a pressure very similar to the experimental superconducting transition. Finally, all magnetic moments vanish at 30 GPa. This reported theoretical diagram of the complete phase evolution is important because of the technical challenges to capture many physical properties in high-pressure experiments. The information obtained in our calculations suggests different characteristics for superconductivity in BaFe2Se3 and BaFe2S3 : in 123-S pairing occurs when magnetic moments vanish, while in 123-Se the transition region from Block- to CX-type magnetism appears to catalyze superconductivity. Finally, an additional superconducting dome above ˜30 GPa is expected to occur.

  16. Geometrical Frustration in Interleukin-33 Decouples the Dynamics of the Functional Element from the Folding Transition State Ensemble.

    Directory of Open Access Journals (Sweden)

    Kaitlin M Fisher

    Full Text Available Interleukin-33 (IL-33 is currently the focus of multiple investigations into targeting pernicious inflammatory disorders. This mediator of inflammation plays a prevalent role in chronic disorders such as asthma, rheumatoid arthritis, and progressive heart disease. In order to better understand the possible link between the folding free energy landscape and functional regions in IL-33, a combined experimental and theoretical approach was applied. IL-33 is a pseudo- symmetrical protein composed of three distinct structural elements that complicate the folding mechanism due to competition for nucleation on the dominant folding route. Trefoil 1 constitutes the majority of the binding interface with the receptor whereas Trefoils 2 and 3 provide the stable scaffold to anchor Trefoil 1. We identified that IL-33 folds with a three-state mechanism, leading to a rollover in the refolding arm of its chevron plots in strongly native conditions. In addition, there is a second slower refolding phase that exhibits the same rollover suggesting similar limitations in folding along parallel routes. Characterization of the intermediate state and the rate limiting steps required for folding suggests that the rollover is attributable to a moving transition state, shifting from a post- to pre-intermediate transition state as you move from strongly native conditions to the midpoint of the transition. On a structural level, we found that initially, all independent Trefoil units fold equally well until a QCA of 0.35 when Trefoil 1 will backtrack in order to allow Trefoils 2 and 3 to fold in the intermediate state, creating a stable scaffold for Trefoil 1 to fold onto during the final folding transition. The formation of this intermediate state and subsequent moving transition state is a result of balancing the difficulty in folding the functionally important Trefoil 1 onto the remainder of the protein. Taken together our results indicate that the functional element of

  17. Geometrical Frustration in Interleukin-33 Decouples the Dynamics of the Functional Element from the Folding Transition State Ensemble.

    Science.gov (United States)

    Fisher, Kaitlin M; Haglund, Ellinor; Noel, Jeffrey K; Hailey, Kendra L; Onuchic, José N; Jennings, Patricia A

    2015-01-01

    Interleukin-33 (IL-33) is currently the focus of multiple investigations into targeting pernicious inflammatory disorders. This mediator of inflammation plays a prevalent role in chronic disorders such as asthma, rheumatoid arthritis, and progressive heart disease. In order to better understand the possible link between the folding free energy landscape and functional regions in IL-33, a combined experimental and theoretical approach was applied. IL-33 is a pseudo- symmetrical protein composed of three distinct structural elements that complicate the folding mechanism due to competition for nucleation on the dominant folding route. Trefoil 1 constitutes the majority of the binding interface with the receptor whereas Trefoils 2 and 3 provide the stable scaffold to anchor Trefoil 1. We identified that IL-33 folds with a three-state mechanism, leading to a rollover in the refolding arm of its chevron plots in strongly native conditions. In addition, there is a second slower refolding phase that exhibits the same rollover suggesting similar limitations in folding along parallel routes. Characterization of the intermediate state and the rate limiting steps required for folding suggests that the rollover is attributable to a moving transition state, shifting from a post- to pre-intermediate transition state as you move from strongly native conditions to the midpoint of the transition. On a structural level, we found that initially, all independent Trefoil units fold equally well until a QCA of 0.35 when Trefoil 1 will backtrack in order to allow Trefoils 2 and 3 to fold in the intermediate state, creating a stable scaffold for Trefoil 1 to fold onto during the final folding transition. The formation of this intermediate state and subsequent moving transition state is a result of balancing the difficulty in folding the functionally important Trefoil 1 onto the remainder of the protein. Taken together our results indicate that the functional element of the protein is

  18. State transitions between wake and sleep, and within the ultradian cycle, with focus on the link to neuronal activity.

    Science.gov (United States)

    Merica, Helli; Fortune, Ronald D

    2004-12-01

    The structure of sleep across the night as expressed by the hypnogram, is characterised by repeated transitions between the different states of vigilance: wake, light and deep non-rapid eye movement (NREM) sleep, and rapid eye movement (REM) sleep. This review is concerned with current knowledge on these state transitions, focusing primarily on those findings that allow the integration of data at cellular level with spectral time-course data at the encephalographic (EEG) level. At the cellular level it has been proposed that, under the influence of circadian and homeostatic factors, transitions between wake and sleep may be determined by mutually inhibitory interaction between sleep-active neurons in the hypothalamic preoptic area and wake-active neurons in multiple arousal centres. These two fundamentally different behavioural states are separated by the sleep onset and the sleep inertia periods each characterised by gradual changes in which neither true wake nor true sleep patterns are present. The results of sequential spectral analysis of EEG data on moves towards and away from deep sleep are related to findings at the cellular level on the generating mechanisms giving rise to the various NREM oscillatory modes under the neuromodulatory control of brainstem-thalamic activating systems. And there is substantial evidence at cellular level that transition to and from REM sleep is governed by the reciprocal interaction between cholinergic REM-on neurons and aminergic REM-off neurons located in the brainstem. Similarity between the time-course of the REM-on neuronal activity and that of EEG power in the high beta range (approximately 18-30 Hz) allows a tentative parallelism to be drawn between the two. This review emphasises the importance of the thalamically projecting brainstem activating systems in the orchestration of the transitions that give rise to state progression across the sleep-wake cycle.

  19. Calculating Transition Energy Barriers and Characterizing Activation States for Steps of Fusion.

    Science.gov (United States)

    Ryham, Rolf J; Klotz, Thomas S; Yao, Lihan; Cohen, Fredric S

    2016-03-08

    We use continuum mechanics to calculate an entire least energy pathway of membrane fusion, from stalk formation, to pore creation, and through fusion pore enlargement. The model assumes that each structure in the pathway is axially symmetric. The static continuum stalk structure agrees quantitatively with experimental stalk architecture. Calculations show that in a stalk, the distal monolayer is stretched and the stored stretching energy is significantly less than the tilt energy of an unstretched distal monolayer. The string method is used to determine the energy of the transition barriers that separate intermediate states and the dynamics of two bilayers as they pass through them. Hemifusion requires a small amount of energy independently of lipid composition, while direct transition from a stalk to a fusion pore without a hemifusion intermediate is highly improbable. Hemifusion diaphragm expansion is spontaneous for distal monolayers containing at least two lipid components, given sufficiently negative diaphragm spontaneous curvature. Conversely, diaphragms formed from single-component distal monolayers do not expand without the continual injection of energy. We identify a diaphragm radius, below which central pore expansion is spontaneous. For larger diaphragms, prior studies have shown that pore expansion is not axisymmetric, and here our calculations supply an upper bound for the energy of the barrier against pore formation. The major energy-requiring deformations in the steps of fusion are: widening of a hydrophobic fissure in bilayers for stalk formation, splay within the expanding hemifusion diaphragm, and fissure widening initiating pore formation in a hemifusion diaphragm. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  20. Atomic structure of the adsorption of transition metals on silicon surfaces

    International Nuclear Information System (INIS)

    Cocoletzi, G.H.; Takeuchi, N.

    2007-01-01

    Full text: Solid state devices are useful for their high sensitivity in a small volume. Applications of such devices as dose materials include semi-conducting dose-rate, and dose-reading measuring devices. Transition metals (TM) have electronic and atomic properties similar to those of rare earth elements when they are adsorbed on silicon surfaces. The interfaces of transition metals silicides with Si (111) have very small lattice mismatches, sharp interfaces, and low Schottky barrier, making them ideal in electronic devices, such as infrared detectors and rectifying contacts. In this work we shall describe our first principles total energy calculations to investigate structural properties of bulk ScSi and YSi, the two dimensional arrangement of ScSi 2 and YSi 2 on the Si(111) surface, and the growth of a few layers of ScSi 1.7 and YSi 1.7 on the Si(111) surface. Our calculated bulk structural parameters are in excellent agreement with experimental values. It will be shown that one monolayer of a TM on Si( l l 1) yields a two dimensional phase with (lxl) periodicity consisting of a layer of TM atoms on T4 sites and a Si bilayer on top. This double layer of Si atoms is very close to ideal Si(111)-(1x1) surface, but rotated 180 with respect to the rest of the crystal. More layers of TM silicide epitaxially grown on Si(l 11) result in a hexagonal structure similar to bulk ScSi2 and YSi2: graphite-like Si planes (with vacancies) intercalated with TM planes, and forming a (√3x√3) arrangement with a ScSi 1.7 and YSi 1.7 stoichiometry. The top Si layer does not contain vacancies and it does not present a graphite-like structure, but forms a bilayer arrangement as in bulk Si. (Author)

  1. Atomic structure of the adsorption of transition metals on silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Cocoletzi, G.H. [IF-BUAP, 72000 Puebla (Mexico); Takeuchi, N. [CCMC-UNAM, Ensenada, BCN (Mexico)

    2007-07-01

    Full text: Solid state devices are useful for their high sensitivity in a small volume. Applications of such devices as dose materials include semi-conducting dose-rate, and dose-reading measuring devices. Transition metals (TM) have electronic and atomic properties similar to those of rare earth elements when they are adsorbed on silicon surfaces. The interfaces of transition metals silicides with Si (111) have very small lattice mismatches, sharp interfaces, and low Schottky barrier, making them ideal in electronic devices, such as infrared detectors and rectifying contacts. In this work we shall describe our first principles total energy calculations to investigate structural properties of bulk ScSi and YSi, the two dimensional arrangement of ScSi{sub 2} and YSi{sub 2} on the Si(111) surface, and the growth of a few layers of ScSi{sub 1.7} and YSi{sub 1.7} on the Si(111) surface. Our calculated bulk structural parameters are in excellent agreement with experimental values. It will be shown that one monolayer of a TM on Si( l l 1) yields a two dimensional phase with (lxl) periodicity consisting of a layer of TM atoms on T4 sites and a Si bilayer on top. This double layer of Si atoms is very close to ideal Si(111)-(1x1) surface, but rotated 180 with respect to the rest of the crystal. More layers of TM silicide epitaxially grown on Si(l 11) result in a hexagonal structure similar to bulk ScSi2 and YSi2: graphite-like Si planes (with vacancies) intercalated with TM planes, and forming a ({radical}3x{radical}3) arrangement with a ScSi{sub 1.7} and YSi{sub 1.7} stoichiometry. The top Si layer does not contain vacancies and it does not present a graphite-like structure, but forms a bilayer arrangement as in bulk Si. (Author)

  2. Factor Structure and Basic Psychometric Properties of the "Transition Assessment and Goal Generator"

    Science.gov (United States)

    Hennessey, Maeghan N.; Terry, Robert; Martin, James E.; McConnell, Amber E.; Willis, Donna M.

    2018-01-01

    We examined the theoretical factor structure fit and psychometric properties of the "Transition Assessment and Goal Generator" (TAGG). In the first study, 349 transition-aged students with disabilities, their special educators, and family members completed TAGG assessments, and using exploratory factor analysis (EFA)/confirmatory factor…

  3. Predicted stability, structures, and magnetism of 3d transition metal nitrides: the M4N phases

    NARCIS (Netherlands)

    Fang, C.M.; Koster, R.S.; Li, W.F.; van Huis, M.A.

    2014-01-01

    The 3d transition metal nitrides M4N (Sc4N, Ti4N, V4N, Cr4N, Mn4N, Fe4N, Co4N, Ni4N, and Cu4N) have unique phase relationships, crystal structures, and electronic and magnetic properties. Here we present a systematic density functional theory (DFT) study on these transition metal nitrides, assessing

  4. Successive coupled charge, magnetic, and structural transitions in Ca0.5Bi0.5FeO3

    Science.gov (United States)

    Denis Romero, Fabio; Hosaka, Yoshiteru; Ichikawa, Noriya; Saito, Takashi; McNally, Graham; Attfield, J. Paul; Shimakawa, Yuichi

    Stoichiometric Ca0.5Bi0.5FeO3 containing high-valent Fe3 . 5 + adopting the perovskite structure was prepared under a high oxygen pressure and shows two successive phase transitions on cooling at 240 K and 200 K. Mössbauer spectroscopy and neutron powder diffraction data indicate that these transitions are associated with charge changes to relieve the instability of Fe3 . 5 +.The first transition is due to charge disproportionation of the iron centers while the second is due to intermetallic charge transfer between A-site Bi and B-site Fe. The transitions can be described as: (Ca0. 5 2 + Bi0. 5 3 +) Fe 3 . 5 +O3 -> (Ca0. 5 2 + Bi0. 5 3 +) (Fe0. 67 (3 . 5 - x) + Fe0. 33 (3 . 5 + 2 x) +) O3 -> (Ca0. 5 2 + Bi0. 25 3 + Bi0. 25 5 +) Fe3+O3 In the intermediate temperature phase, one third of B-sites (Fe(3 . 5 + 2 x) +) do not contribute to the magnetic scattering while the remaining spins couple antiferromagnetically. The lowest temperature magnetic structure is simple G-type antiferromagnetic resulting from a structure containing only Fe3+. Competing intermetallic and disproportionation charge instabilities result in a variety of electronic, magnetic, and structural ground states.

  5. A DETERMINATION OF RADIATIVE TRANSITIONS WIDTHS OF EXCITED STATES IN C(12),

    Science.gov (United States)

    the -2 power to 3.14 F to the -2 power. A new method of analysis has been employed to obtain the radiative widths for the first three excited states...in C(12) from the measured inelastic cross sections. This method of analysis does not depend on a model for the transition charge distribution and is useful in determining the multipolarity of the transition. (Author)

  6. Alcohol-induced structural transitions in the acid-denatured Bacillus licheniformis α-amylase

    Directory of Open Access Journals (Sweden)

    Adyani Azizah Abd Halim

    2017-01-01

    Full Text Available Alcohol-induced structural changes in the acid-denatured Bacillus licheniformis α-amylase (BLA at pH 2.0 were studied by far-ultra violet circular dichroism, intrinsic, three-dimensional and 8-anilino-1-naphthalene sulfonic acid (ANS fluorescence, acrylamide quenching and thermal denaturation. All the alcohols used in this study produced partial refolding in the acid-denatured BLA as evident from the increased mean residue ellipticity at 222 nm, increased intrinsic fluorescence and decreased ANS fluorescence. The order of effectiveness of these alcohols to induce a partially folded state of BLA was found to be: 2,2,2-trifluoroethanol/tert-butanol > 1-propanol/2-propanol > 2-chloroethanol > ethanol > methanol. Three-dimensional fluorescence and acrylamide quenching results obtained in the presence of 5.5 M tert-butanol also suggested formation of a partially folded state in the acid-denatured BLA. However, 5.5 M tert-butanol-induced state of BLA showed a non-cooperative thermal transition. All these results suggested formation of a partially folded state of the acid-denatured BLA in the presence of these alcohols. Furthermore, their effectiveness was found to be guided by their chain length, position of methyl groups and presence of the substituents.

  7. Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations.

    Science.gov (United States)

    Numazawa, Satoshi; Smith, Roger

    2011-10-01

    Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.

  8. Measuring quantum-chromodynamic anomalies in hadronic transitions between quarkonium states

    Energy Technology Data Exchange (ETDEWEB)

    Voloshin, M.; Zakharov, V.

    1980-09-01

    It is argued that the ratio GAMMA((Q-barQ)'..-->..(Q-barQ)eta)/GAMMA((Q-barQ)' ..-->..(Q-barQ)..pi pi..) of hadronic transition rates between heavy quarkonium states is calculable within quantum chromodynamics in terms of triangle anaomalies in the divergence of the axial current and in the trace of the energy-momentum tensor. In the case of transitions between psi' and J/psi the present analysis is consistent with the data. More reliable test can be provided by experimental study of the transitions between UPSILON'' and UPSILON.

  9. Walk, Bicycle, and Transit Trips of Transit-Dependent and Choice Riders in the 2009 United States National Household Travel Survey.

    Science.gov (United States)

    Lachapelle, Ugo

    2015-08-01

    Previous research has shown that public transit use may be associated with active transportation. Access to a car may influence active transportation of transit riders. Using the 2009 United States National Household Travel Survey (NHTS), transit users ≥ 16 years old (n = 25,550) were categorized according to driver status and number of cars and drivers in the household. This typology ranged from choice transit riders (ie, "fully motorized drivers") to transit-dependent riders (ie, "unmotorized nondriver"). Transit trips, walking trips, and bicycling trips of transit users are estimated in negative binomial models against the car availability typology. Sixteen percent of participants took transit in the past month; most (86%) lived in car-owning households. As income increased, car availability also increased. Transit user groups with lower car availability were generally more likely than fully motorized drivers to take more public transit, walking, and bicycle trips. Transit riders have varying levels of vehicle access; their use of combinations of alternative modes of transportation fluctuates accordingly. Transit-dependent individuals without cars or sharing cars used active transportation more frequently than car owners. Policies to reduce vehicle ownership in households may enable increases in the use of alternative modes of transportation for transit users, even when cars are still owned.

  10. Structure-Reactivity Relationships in Multi-Component Transition Metal Oxide Catalysts FINAL Report

    Energy Technology Data Exchange (ETDEWEB)

    Altman, Eric I. [Yale Univ., New Haven, CT (United States)

    2015-10-06

    The focus of the project was on developing an atomic-level understanding of how transition metal oxide catalysts function. Over the course of several renewals the specific emphases shifted from understanding how local structure and oxidation state affect how molecules adsorb and react on the surfaces of binary oxide crystals to more complex systems where interactions between different transition metal oxide cations in an oxide catalyst can affect reactivity, and finally to the impact of cluster size on oxide stability and reactivity. Hallmarks of the work were the use of epitaxial growth methods to create surfaces relevant to catalysis yet tractable for fundamental surface science approaches, and the use of scanning tunneling microscopy to follow structural changes induced by reactions and to pinpoint adsorption sites. Key early findings included the identification of oxidation and reduction mechanisms on a tungsten oxide catalyst surface that determine the sites available for reaction, identification of C-O bond cleavage as the rate limiting step in alcohol dehydration reactions on the tungsten oxide surface, and demonstration that reduction does not change the favored reaction pathway but rather eases C-O bond cleavage and thus reduces the reaction barrier. Subsequently, a new reconstruction on the anatase phase of TiO2 relevant to catalysis was discovered and shown to create sites with distinct reactivity compared to other TiO2 surfaces. Building on this work on anatase, the mechanism by which TiO2 enhances the reactivity of vanadium oxide layers was characterized and it was found that the TiO2 substrate can force thin vanadia layers to adopt structures they would not ordinarily form in the bulk which in turn creates differences in reactivity between supported layers and bulk samples. From there, the work progressed to studying well-defined ternary oxides where synergistic effects between the two cations can induce

  11. Oscillator strength, transition rates and lifetimes for n=3 states in Al-like ions

    CERN Document Server

    Safronova, U I; Safronova, M S; Sataka, M

    2002-01-01

    Transition rates, oscillator strengths, and line strengths are calculated for the 3220 possible electric-dipole (E1) transitions between the 73 even-parity 3s3p sup 2 , 3s sup 2 3d, 3p sup 2 3d, 3d sup 2 3s and 3d sup 3 states and the 75 odd-parity 3s sup 2 3p, 3p sup 3 , 3s3p3d, and 3d sup 2 3p states in Al-like ions with the nuclear charges ranging from Z=15 to 100. Relativistic many-body perturbation theory (MBPT), including the Breit interaction, is used to evaluate retarded E1 matrix elements in length and velocity forms. The calculations start from a 1s sup 2 2s sup 2 2p sup 6 Dirac-Fock potential. First-order MBPT is used to obtain intermediate coupling coefficients and second-order MBPT is used to calculate transition matrix elements. Contributions from negative-energy states are included in the second order E1 matrix elements to ensure gauge-independence of transition amplitudes. The transition energies used in the calculation of oscillator strengths and transition rates are from second-order MBPT. T...

  12. State safety oversight program : audit of the tri-state oversight committee and the Washington metropolitan area transit authority, final audit report, March 4, 2010.

    Science.gov (United States)

    2010-03-04

    The Federal Transit Administration (FTA) conducted an on-site audit of the safety program implemented by the Washington Metropolitan Area Transit Authority (WMATA) and overseen by the Tri-State Oversight Committee (TOC) between December 14 and 17, 20...

  13. Structural phase transition in monolayer MoTe2 driven by electrostatic doping

    Science.gov (United States)

    Wang, Ying; Xiao, Jun; Zhu, Hanyu; Li, Yao; Alsaid, Yousif; Fong, King Yan; Zhou, Yao; Wang, Siqi; Shi, Wu; Wang, Yuan; Zettl, Alex; Reed, Evan J.; Zhang, Xiang

    2017-10-01

    Monolayers of transition-metal dichalcogenides (TMDs) exhibit numerous crystal phases with distinct structures, symmetries and physical properties. Exploring the physics of transitions between these different structural phases in two dimensions may provide a means of switching material properties, with implications for potential applications. Structural phase transitions in TMDs have so far been induced by thermal or chemical means; purely electrostatic control over crystal phases through electrostatic doping was recently proposed as a theoretical possibility, but has not yet been realized. Here we report the experimental demonstration of an electrostatic-doping-driven phase transition between the hexagonal and monoclinic phases of monolayer molybdenum ditelluride (MoTe2). We find that the phase transition shows a hysteretic loop in Raman spectra, and can be reversed by increasing or decreasing the gate voltage. We also combine second-harmonic generation spectroscopy with polarization-resolved Raman spectroscopy to show that the induced monoclinic phase preserves the crystal orientation of the original hexagonal phase. Moreover, this structural phase transition occurs simultaneously across the whole sample. This electrostatic-doping control of structural phase transition opens up new possibilities for developing phase-change devices based on atomically thin membranes.

  14. Single crystal particles of a mesoporous mixed transition metal oxide with a wormhole structure.

    Science.gov (United States)

    Lee, B; Lu, D; Kondo, J N; Domen, K

    2001-10-21

    A new type of mesoporous mixed transition metal oxide of Nb and Ta (NbTa-TIT-1) has been prepared through a two-step calcination, which consists of single crystal particles with wormhole mesoporous structure.

  15. The electronic structure of core states under extreme compressions

    International Nuclear Information System (INIS)

    Straub, G.K.

    1992-01-01

    At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

  16. Synthesis and structural study of the transition metal doped rhodium perovskites

    International Nuclear Information System (INIS)

    Ting, J.; Kennedy, B.; Zhang, Z.

    2009-01-01

    Full text: One of the most common structures encountered in solid state chemistry is the perovskite structure. With a general formula of AB0 3, the A-type cations are 12-coordinate within a cubo-octahedral environment, while the B-type cations are 6-coordinate, forming an interconnecting three-dimensional octahedral network with neighbouring oxygen anions. While the ideal perovskite structure is cubic in Pm 3 m, many perovskites exhibit symmetry lowering tilting of the corner-sharing B0 6o ctahedral units as a result of A- and B-type cation size disparity. This is also evident in substituted perovskites, where two cations occupy the smaller octahedral site, AB 1- xB' x0 3' Electronic effects can also lower the symmetry. The two most commonly observed effects are the polarisation of the B-cation with a d 0 electronic configuration and Jahn-Teller distortion where the B-cation has a d 4 or d 9 electronic configuration, such as Mn 3+ or Cu 2+ respectively. Manganese containing perovskites have been shown in some compounds to exhibit long-range orbital ordering, giving rise to interesting properties. Heavier transition metals such as ruthenium and iridium have been previously incorporated into these perovskites as an avenue to regulate the properties of these materials. Two orthorhombic rhodium perovskite structures are presented, LaMn 0 . 5 Rh 0 . 5 O 3 and LaCu 05 Rh 0 . 5 O 3 ' A combination of synchrotron x-ray and neutron powder diffraction has been used to elucidate their structures, and have shown both B- and B'-type cations to be disordered across the same crystallographic site for both compounds. x-ray absorption spectroscopy measurements have been used to provide an insight into the valence states of the cations, which show a valency of +3.5 for rhodium due to an extensive charge delocalisation between copper and rhodium.

  17. The first observation of EO transitions from negative parity states in even-even nucleus 160Dy

    International Nuclear Information System (INIS)

    Grigoriev, E.P.

    1988-01-01

    In even-even deformed nuclei up to now EO-transitions were found only between the states of the same spin belonging to Κ π = O + rotational bands. There is no forbidenness for EO-transitions between states belonging to bands with any other quantum number Κ provided both initial and final states have the same J π Κ values. EO-transitions may depopulate odd-parity states. In odd nuclei β-vibrational states are identified by transition with EO-components. Here transitions also proceed between states with the same J π K numbers. Even-even nuclide 160 Dy is the first nucleus where the EO-transitions between odd-parity states have been found

  18. The structural origin of the hard-sphere glass transition in granular packing.

    Science.gov (United States)

    Xia, Chengjie; Li, Jindong; Cao, Yixin; Kou, Binquan; Xiao, Xianghui; Fezzaa, Kamel; Xiao, Tiqiao; Wang, Yujie

    2015-09-28

    Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a 'hidden' polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleation process, similar to that of the random first-order transition theory. Our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.

  19. [Artificial Cysteine Bridges on the Surface of Green Fluorescent Protein Affect Hydration of Its Transition and Intermediate States].

    Science.gov (United States)

    Melnik, T N; Nagibina, G S; Surin, A K; Glukhova, K A; Melnik, B S

    2018-01-01

    Studying the effect of cysteine bridges on different energy levels of multistage folding proteins will enable a better understanding of the process of folding and functioning of globular proteins. In particular, it will create prospects for directed change in the stability and rate of protein folding. In this work, using the method of differential scanning microcalorimetry, we have studied the effect of three cysteine bridges introduced in different structural elements of the green fluorescent protein on the denaturation enthalpies, activation energies, and heat-capacity increments when this protein passes from native to intermediate and transition states. The studies have allowed us to confirm that, with this protein denaturation, the process hardly damages the structure initially, but then changes occur in the protein structure in the region of 4-6 beta sheets. The cysteine bridge introduced in this region decreases the hydration of the second transition state and increases the hydration of the second intermediate state during the thermal denaturation of the green fluorescent protein.

  20. Photoreflectance studies of electronic transitions in quantum well structures under high presure

    Science.gov (United States)

    Chandrasekhar, Holakere R.; Chandrasekhar, Meera

    1990-08-01

    Superlattices of alternating layers of semiconductors were first proposed1 in 1970, and since then a variety of structures have been grown. Their technological importance has spurred considerable experimental and theoretical work. The unique feature of quantum confinement of carriers has made possible unusual devices. By combining various semiconductors and alloys of ffl-V, 11-TV and group IV materials, unusual band lineups between neighboring layers have been obtained. Both lattice matched and strained layer structures have been grown. In this article we will focus on the electronic structure of the quantum well heterostructures under the external perturbation of hydrostatic pressure. Pressure has been used extensively to investigate materials in regions of phase space not otherwise accessib1. lu the study of quantum well structures, it has also been used to move band edges in a controlled fashion, and alter band lineups, allowing the determination of band offsets with an accuracy that was not possible without the use of pressure. As in bulk semiconductors, optical techniques provide powerful tools in studying the electronic states in quantum well heterostructures (QWH). Photoluminescence (PL) spectroscopy is only sensitive to spectral features associated with energy states close to the bottom of the well due to rapid thermalization of carriers. Photoluminescence excitation (PLE) is often limited by the availability of tunable lasers. Photoreflectance (PR), on the other hand, can provide a rich structure due to both symmetry allowed and forbidden transitions encompassing the entire quantum well. This sensitivity is due to the derivative nature of the spectroscopy. Experiments can be carried out easily at different temperatures and over wide spectral regions. This article is organized as follows. In section 2 we will review some of the theoretical calculations of electronic bands in quantum wells and discuss the changes expected under pressure. In Sec. 3, we

  1. Electronic differentiation competes with transition state sensitivity in palladium-catalyzed allylic substitutions

    Directory of Open Access Journals (Sweden)

    Goldfuss Bernd

    2007-10-01

    Full Text Available Abstract Electronic differentiations in Pd-catalyzed allylic substitutions are assessed computationally from transition structure models with electronically modified phospha-benzene-pyridine ligands. Although donor/acceptor substitutions at P and N ligand sites were expected to increase the site selectivity, i.e. the preference for "trans to P" attack at the allylic intermediate, acceptor/acceptor substitution yields the highest selectivity. Energetic and geometrical analyses of transition structures show that the sensitivity for electronic differentiation is crucial for this site selectivity. Early transition structures with acceptor substituted ligands give rise to more intensive Pd-allyl interactions, which transfer electronic P,N differentiation of the ligand more efficiently to the allyl termini and hence yield higher site selectivities.

  2. Kinetic Analysis for Macrocyclizations Involving Anionic Template at the Transition State

    Directory of Open Access Journals (Sweden)

    Vicente Martí-Centelles

    2012-01-01

    competitive oligomerization/polymerization processes yielding undesired oligomeric/polymeric byproducts. The effect of anions has also been included in the kinetic models, as they can act as catalytic templates in the transition state reducing and stabilizing the transition state. The corresponding differential equation systems for each kinetic model can be solved numerically. Through a comprehensive analysis of these results, it is possible to obtain a better understanding of the different parameters that are involved in the macrocyclization reaction mechanism and to develop strategies for the optimization of the desired processes.

  3. A Semi-Continuous State-Transition Probability HMM-Based Voice Activity Detector

    Directory of Open Access Journals (Sweden)

    H. Othman

    2007-02-01

    Full Text Available We introduce an efficient hidden Markov model-based voice activity detection (VAD algorithm with time-variant state-transition probabilities in the underlying Markov chain. The transition probabilities vary in an exponential charge/discharge scheme and are softly merged with state conditional likelihood into a final VAD decision. Working in the domain of ITU-T G.729 parameters, with no additional cost for feature extraction, the proposed algorithm significantly outperforms G.729 Annex B VAD while providing a balanced tradeoff between clipping and false detection errors. The performance compares very favorably with the adaptive multirate VAD, option 2 (AMR2.

  4. Evidence of departure from transition-state statistical model in different mass regions

    International Nuclear Information System (INIS)

    Das, P.; Ray, A.; Bhattacharya, C.; Mullick, K.; Bhattacharjee, T.; Banerjee, S.R.; Basu, D.N.; Bhattacharya, S.

    2000-01-01

    The emission of complex fragments from compound nucleus can be understood very well using transition-state method calculations, that have shown that for a large number of excitation functions of compound nuclei near A = 100, the reduced decay rates after the removal of phase space dependence are identical for all fragments, thus implying statistical emission. One can consider two scenarios for departure from statistical transition-state model. An experiment was performed to look for orbiting effect in 16 O+ 93 Nb reaction

  5. Diels-Alder reactions of allene with benzene and butadiene: concerted, stepwise, and ambimodal transition states.

    Science.gov (United States)

    Pham, Hung V; Houk, K N

    2014-10-03

    Multiconfigurational complete active space methods (CASSCF and CASPT2) have been used to investigate the (4 + 2) cycloadditions of allene with butadiene and with benzene. Both concerted and stepwise radical pathways were examined to determine the mechanism of the Diels-Alder reactions with an allene dienophile. Reaction with butadiene occurs via a single ambimodal transition state that can lead to either the concerted or stepwise trajectories along the potential energy surface, while reaction with benzene involves two separate transition states and favors the concerted mechanism relative to the stepwise mechanism via a diradical intermediate.

  6. Diels–Alder Reactions of Allene with Benzene and Butadiene: Concerted, Stepwise, and Ambimodal Transition States

    Science.gov (United States)

    2015-01-01

    Multiconfigurational complete active space methods (CASSCF and CASPT2) have been used to investigate the (4 + 2) cycloadditions of allene with butadiene and with benzene. Both concerted and stepwise radical pathways were examined to determine the mechanism of the Diels–Alder reactions with an allene dienophile. Reaction with butadiene occurs via a single ambimodal transition state that can lead to either the concerted or stepwise trajectories along the potential energy surface, while reaction with benzene involves two separate transition states and favors the concerted mechanism relative to the stepwise mechanism via a diradical intermediate. PMID:25216056

  7. Optical nonlinearities of excitonic states in atomically thin 2D transition metal dichalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Soh, Daniel Beom Soo [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Proliferation Signatures Discovery and Exploitation Department

    2017-08-01

    We calculated the optical nonlinearities of the atomically thin monolayer transition metal dichalcogenide material (particularly MoS2), particularly for those linear and nonlinear transition processes that utilize the bound exciton states. We adopted the bound and the unbound exciton states as the basis for the Hilbert space, and derived all the dynamical density matrices that provides the induced current density, from which the nonlinear susceptibilities can be drawn order-by-order via perturbative calculations. We provide the nonlinear susceptibilities for the linear, the second-harmonic, the third-harmonic, and the kerr-type two-photon processes.

  8. A Semi-Continuous State-Transition Probability HMM-Based Voice Activity Detector

    Directory of Open Access Journals (Sweden)

    Othman H

    2007-01-01

    Full Text Available We introduce an efficient hidden Markov model-based voice activity detection (VAD algorithm with time-variant state-transition probabilities in the underlying Markov chain. The transition probabilities vary in an exponential charge/discharge scheme and are softly merged with state conditional likelihood into a final VAD decision. Working in the domain of ITU-T G.729 parameters, with no additional cost for feature extraction, the proposed algorithm significantly outperforms G.729 Annex B VAD while providing a balanced tradeoff between clipping and false detection errors. The performance compares very favorably with the adaptive multirate VAD, option 2 (AMR2.

  9. Thermally activated state transition technique for femto-Newton-level force measurement.

    Science.gov (United States)

    Chen, Feng-Jung; Wong, Jhih-Sian; Hsu, Ken Y; Hsu, Long

    2012-05-01

    We develop and test a thermally activated state transition technique for ultraweak force measurement. As a force sensor, the technique was demonstrated on a classical Brownian bead immersed in water and restrained by a bistable optical trap. A femto-Newton-level flow force imposed on this sensor was measured by monitoring changes in the transition rates of the bead hopping between two energy states. The treatment of thermal disturbances as a requirement instead of a limiting factor is the major feature of the technique, and provides a new strategy by which to measure other ultraweak forces beyond the thermal noise limit.

  10. Analysis of Tax Revenues to the State Budget of Economies in Transition Countries

    Directory of Open Access Journals (Sweden)

    Julia V. Koval

    2013-01-01

    Full Text Available The article, using statistical data, analyzes tax revenues to the state budget of the economies in transition countries, namely Russia, Georgia, Ukraine and the Czech Republic. Such analysis is necessary to identify the main ways to pump up the budget and, using comparative analysis, to draw conclusions about the methods, applied by economies in transition countries to come out of the crisis and restore the economy. The main reasons of tax revenues increase or decrease as the main source of pumping up the state budget are examined. Methods of taxation policy, the countries used for the economy restoration are described.

  11. Structural disorder and its effect on the superconducting transition temperature in the organic superconductor κ-(BEDT-TTF)2Cu[N(CN)2]Br

    International Nuclear Information System (INIS)

    Su, X.; Zuo, F.; Schlueter, J.A.; Kelly, M.E.; Williams, J.M.

    1998-01-01

    In this paper, we report direct evidence of a structural transition in the organic superconductor κ-(BEDT-TTF) 2 Cu[N(CN) 2 ]Br near 80 K and the effect of disorder on the superconducting transition temperature. By cooling the sample from above 80 K, the interlayer magnetoresistance displays a bumplike feature, which increases sharply with increasing cooling rate. The rapidly cooled sample has a much larger resistivity and a lower transition temperature, which decreases linearly with increasing resistivity near the transition temperature. We propose that rapid cooling quenches the sample into a disordered state. Localized moments in the disordered state reduce the superconducting transition temperature. copyright 1998 The American Physical Society

  12. Exotic topological insulator states and topological phase transitions in Sb2Se3-Bi2Se3 heterostructures

    KAUST Repository

    Zhang, Qianfan

    2012-03-27

    Topological insulator is a new state of matter attracting tremendous interest due to its gapless linear dispersion and spin momentum locking topological states located near the surface. Heterostructures, which have traditionally been powerful in controlling the electronic properties of semiconductor devices, are interesting for topological insulators. Here, we studied the spatial distribution of the topological state in Sb 2Se 3-Bi 2Se 3 heterostructures by first-principle simulation and discovered that an exotic topological state exists. Surprisingly, the state migrates from the nontrivial Bi 2Se 3 into the trivial Sb 2Se 3 region and spreads across the entire Sb 2Se 3 slab, extending beyond the concept of "surface" state while preserving all of the topological surface state characteristics. This unusual topological state arises from the coupling between different materials and the modification of electronic structure near Fermi energy. Our study demonstrates that heterostructures can open up opportunities for controlling the real-space distribution of the topological state and inducing quantum phase transitions between topologically trivial and nontrivial states. © 2012 American Chemical Society.

  13. Observation of excitonic fine structure in a 2D transition-metal dichalcogenide semiconductor.

    Science.gov (United States)

    Shang, Jingzhi; Shen, Xiaonan; Cong, Chunxiao; Peimyoo, Namphung; Cao, Bingchen; Eginligil, Mustafa; Yu, Ting

    2015-01-27

    Two-dimensional (2D) semiconductors, such as transition-metal dichalcogenide monolayers (TMD 1Ls), have attracted increasing attention owing to the underlying fundamental physics (e.g., many body effects) and the promising optoelectronic applications such as light-emitting diodes. Though much progress has been made, intrinsic excitonic states of TMD 1Ls are still highly debated in theory, which thirsts for direct experimental determination. Here, we report unconventional emission and excitonic fine structure in 1L WS2 revealed by electrical doping and photoexcitation, which reflects the interplay of exciton, trion, and other excitonic states. Tunable excitonic emission has been realized in a controllable manner via electrical and/or optical injection of charge carriers. Remarkably enough, the superlinear (i.e., quadratic) emission is unambiguously observed which is attributed to biexciton states, indicating the strong Coulomb interactions in such a 2D material. In a nearly neutral 1L WS2, trions and biexcitons possess large binding energies of ∼ 10-15 and 45 meV, respectively. Moreover, our finding of electrically induced robust emission opens up a possibility to boost the luminous efficiency of emerging 1L TMD light emitting diodes.

  14. Band edge electronic structure of transition metal/rare earth oxide dielectrics

    Science.gov (United States)

    Lucovsky, Gerald

    2006-10-01

    This article addresses band edge electronic structure of transition metal/rare earth (TM/RE) non-crystalline and nano-crystalline elemental and complex oxide high- k dielectrics for advanced semiconductor devices. Experimental approaches include X-ray absorption spectroscopy (XAS) from TM, RE and oxygen core states, photoconductivity (PC), and visible/vacuum ultra-violet (UV) spectroscopic ellipsometry (SE) combined with ab initio theory is applied to small clusters. These measurements are complemented by Fourier transform infra-red absorption (FTIR), X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD). Two issues are highlighted: Jahn-Teller term splittings that remove d-state degeneracies of states at the bottom of the conduction band, and chemical phase separation and crystallinity in Zr and Hf silicates and ternary (Zr(Hf)O 2) x(Si 3N 4) y(SiO 2) 1- x- y alloys. Engineering solutions for optimization of both classes of high- k dielectric films, including limits imposed on the continued and ultimate scaling of the equivalent oxide thickness (EOT) are addressed.

  15. State-Transition-Aware Spilling Heuristic for MLC STT-RAM-Based Registers

    Directory of Open Access Journals (Sweden)

    Yuanhui Ni

    2017-01-01

    Full Text Available Multilevel Cell Spin-Transfer Torque Random Access Memory (MLC STT-RAM is a promising nonvolatile memory technology to build registers for its natural immunity to electromagnetic radiation in rad-hard space environment. Unlike traditional SRAM-based registers, MLC STT-RAM exhibits unbalanced write state transitions due to the fact that the magnetization directions of hard and soft domains cannot be flipped independently. This feature leads to nonuniform costs of write states in terms of latency and energy. However, current SRAM-targeting register allocations do not have a clear understanding of the impact of the different write state-transition costs. As a result, those approaches heuristically select variables to be spilled without considering the spilling priority imposed by MLC STT-RAM. Aiming to address this limitation, this paper proposes a state-transition-aware spilling cost minimization (SSCM policy, to save power when MLC STT-RAM is employed in register design. Specifically, the spilling cost model is first constructed according to the linear combination of different state-transition frequencies. Directed by the proposed cost model, the compiler picks up spilling candidates to achieve lower power and higher performance. Experimental results show that the proposed SSCM technique can save energy by 19.4% and improve the lifetime by 23.2% of MLC STT-RAM-based register design.

  16. Structural and magnetic transitions in spinel FeM n2O4 single crystals

    Science.gov (United States)

    Nepal, Roshan; Zhang, Qiang; Dai, Samuel; Tian, Wei; Nagler, S. E.; Jin, Rongying

    2018-01-01

    Materials that form the spinel structure are known to exhibit geometric frustration, which can lead to magnetic frustration as well. Through magnetization and neutron diffraction measurements, we find that FeM n2O4 undergoes one structural and two magnetic transitions. The structural transition occurs at Ts˜595 K from cubic at high temperatures to tetragonal at low temperatures. Two magnetic transitions are ferrimagnetic at TFI -1˜373 K and TFI -2˜50 K , respectively. Further investigation of the specific heat, thermal conductivity, and Seebeck coefficient confirms both magnetic transitions. Of particular interest is that there is a significant magnetic contribution to the low-temperature specific heat and thermal conductivity, providing a unique system to study heat transport by magnetic excitations.

  17. Columbus State University Global Observation and Outreach for the 2012 Transit of Venus

    Science.gov (United States)

    Perry, Matthew; McCarty, C.; Bartow, M.; Hood, J. C.; Lodder, K.; Johnson, M.; Cruzen, S. T.; Williams, R. N.

    2013-01-01

    Faculty, staff and students from Columbus State University’s (CSU’s) Coca-Cola Space Science Center presented a webcast of the 2012 Transit of Venus from three continents to a global audience of 1.4 million unique viewers. Team members imaged the transit with telescopes using white-light, hydrogen-alpha, and calcium filters, from Alice Springs, Australia; the Gobi Desert, Mongolia; Bryce Canyon, UT; and Columbus, GA. Images were webcast live during the transit in partnership with NASA’s Sun-Earth Day program, and Science Center staff members were featured on NASA TV. Local members of the public were brought in for a series of outreach initiatives, in both Georgia and Australia, before and during the transit. The data recorded from the various locations have been archived for use in demonstrating principles such as the historical measurement of the astronomical unit.

  18. Magnetic, structural and computational studies on transition metal complexes of a neurotransmitter, histamine

    Science.gov (United States)

    Kaştaş, Gökhan; Paşaoğlu, Hümeyra; Karabulut, Bünyamin

    2011-08-01

    In this study, the transition metal complexes of histamine (His) prepared with oxalate (Ox), that is, [Cu(His)(Ox)(H 2O)], [Zn(His)(Ox)(H 2O)] (or [Zn(His)(Ox)]·(H 2O)), [Cd(His)(Ox)(H 2O) 2] and [Co(His)(Ox)(H 2O)], are investigated experimentally and computationally as part of ongoing studies on the mode of complexation, the tautomeric form and non-covalent interactions of histamine in supramolecular structures. The structural properties of prepared complexes are experimentally studied by X-ray diffraction (XRD) technique and Fourier transform infrared (FT-IR) spectroscopy and computationally by density functional theory (DFT). The magnetic properties of the complexes are investigated by electron paramagnetic resonance (EPR) technique. The [Cu(His)(Ox)(H 2O)] complex has a supramolecular structure constructed by two different non-covalent interactions as hydrogen bond and C-H⋯π interactions. EPR studies on [Cu(His)(Ox)(H 2O)], Cu 2+-doped [Zn(His)(Ox)(H 2O)] and [Cd(His)(Ox)(H 2O) 2] complexes show that the paramagnetic centers have axially symmetric g values. It is also found that the ground state of the unpaired electrons in the complexes is dominantly d and unpaired electrons' life time is spent over this orbital.

  19. Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO2

    Science.gov (United States)

    Thomas, John C.; Van der Ven, Anton

    2017-10-01

    Group/subgroup structural phase transitions are exploited in a wide variety of technologies, including those that rely on shape-memory behavior and on transformation toughening. Here, we introduce an approach to identify symmetry-adapted strain and shuffle order parameters for any group/subgroup structural transition between a high-symmetry parent phase and its symmetrically equivalent low-symmetry product phases. We show that symmetry-adapted atomic shuffle order parameters can be determined by the diagonalization of an orbital covariance matrix, formed by taking the covariance among the atomic displacement vectors of all symmetrically equivalent product phase variants. We use this approach to analyze the technologically important tetragonal to monoclinic structural phase transformation of ZrO2. We explore the energy landscapes, as calculated with density functional theory, along distinct paths that connect m ZrO2 to t ZrO2 and to other m ZrO2 variants. The calculations indicate favorable pairs of variants and reveal intermediate structures likely to exist at coherent twin boundaries and having relatively low deformation energy. We identify crystallographic features of the monoclinic ZrO2 variant that make it very sensitive to shape changing strains.

  20. MIIGe(PO 4) 2 ( M=Ca, Sr, Ba): Crystal structure, phase transitions and thermal expansion

    Science.gov (United States)

    Popa, Karin; Wallez, Gilles; Bregiroux, Damien; Loiseau, Pascal

    2011-10-01

    Three earth alkali-germanium monophosphates MIIGe(PO 4) 2 ( M=Ca, Sr, Ba) were prepared by solid state reaction and their structures, previously unknown, studied by Rietveld analysis. BaGe(PO 4) 2 and high-temperature β-SrGe(PO 4) 2 (space group C2/ m, Z=2) are fully isotypic with yavapaiite, whereas CaGe(PO 4) 2 and low-temperature α-SrGe(PO 4) 2 ( C2/ c, Z=4) are distorted derivatives. The phase transition between the two forms is observed for the first time. The thermal expansion, resulting from several structural mechanisms, is very anisotropic.

  1. Structural Health Monitoring of Railway Transition Zones Using Satellite Radar Data

    Directory of Open Access Journals (Sweden)

    Haoyu Wang

    2018-01-01

    Full Text Available Transition zones in railway tracks are locations with considerable changes in the rail-supporting structure. Typically, they are located near engineering structures, such as bridges, culverts and tunnels. In such locations, severe differential settlements often occur due to the different material properties and structure behavior. Without timely maintenance, the differential settlement may lead to the damage of track components and loss of passenger’s comfort. To ensure the safety of railway operations and reduce the maintenance costs, it is necessary to consecutively monitor the structural health condition of the transition zones in an economical manner and detect the changes at an early stage. However, using the current in situ monitoring of transition zones is hard to achieve this goal, because most in situ techniques (e.g., track-measuring coaches are labor-consuming and usually not frequently performed (approximately twice a year in the Netherlands. To tackle the limitations of the in situ techniques, a Satellite Synthetic Aperture Radar (InSAR system is presented in this paper, which provides a potential solution for a consecutive structural health monitoring of transition zones with bi-/tri-weekly data update and mm-level precision. To demonstrate the feasibility of the InSAR system for monitoring transition zones, a transition zone is tested. The results show that the differential settlement in the transition zone and the settlement rate can be observed and detected by the InSAR measurements. Moreover, the InSAR results are cross-validated against measurements obtained using a measuring coach and a Digital Image Correlation (DIC device. The results of the three measuring techniques show a good correlation, which proves the applicability of InSAR for the structural health monitoring of transition zones in railway track.

  2. Structural Health Monitoring of Railway Transition Zones Using Satellite Radar Data.

    Science.gov (United States)

    Wang, Haoyu; Chang, Ling; Markine, Valeri

    2018-01-31

    Transition zones in railway tracks are locations with considerable changes in the rail-supporting structure. Typically, they are located near engineering structures, such as bridges, culverts and tunnels. In such locations, severe differential settlements often occur due to the different material properties and structure behavior. Without timely maintenance, the differential settlement may lead to the damage of track components and loss of passenger's comfort. To ensure the safety of railway operations and reduce the maintenance costs, it is necessary to consecutively monitor the structural health condition of the transition zones in an economical manner and detect the changes at an early stage. However, using the current in situ monitoring of transition zones is hard to achieve this goal, because most in situ techniques (e.g., track-measuring coaches) are labor-consuming and usually not frequently performed (approximately twice a year in the Netherlands). To tackle the limitations of the in situ techniques, a Satellite Synthetic Aperture Radar (InSAR) system is presented in this paper, which provides a potential solution for a consecutive structural health monitoring of transition zones with bi-/tri-weekly data update and mm-level precision. To demonstrate the feasibility of the InSAR system for monitoring transition zones, a transition zone is tested. The results show that the differential settlement in the transition zone and the settlement rate can be observed and detected by the InSAR measurements. Moreover, the InSAR results are cross-validated against measurements obtained using a measuring coach and a Digital Image Correlation (DIC) device. The results of the three measuring techniques show a good correlation, which proves the applicability of InSAR for the structural health monitoring of transition zones in railway track.

  3. NASICON Open Framework Structured Transition Metal Oxides for Lithium Batteries

    OpenAIRE

    Begam, K.M.; Michael, M.S.; Prabaharan, S.R.S.

    2010-01-01

    We identified a group of NASICON open framework structured polyanion materials and examined the materials for rechargeable lithium battery application. We found that the open framework structure of these materials facilitated easy insertion/extraction of lithium into/from their structure. We synthesized the materials in lithium-rich [Li2M2(MoO4)3] and lithium-free [LixM2(MoO4)3] (M= Ni, Co) phases, for the first time, by means of a low temperature soft-combustion technique. The soft-combustio...

  4. Specification, construction, and exact reduction of state transition system models of biochemical processes.

    Science.gov (United States)

    Bugenhagen, Scott M; Beard, Daniel A

    2012-10-21

    Biochemical reaction systems may be viewed as discrete event processes characterized by a number of states and state transitions. These systems may be modeled as state transition systems with transitions representing individual reaction events. Since they often involve a large number of interactions, it can be difficult to construct such a model for a system, and since the resulting state-level model can involve a huge number of states, model analysis can be difficult or impossible. Here, we describe methods for the high-level specification of a system using hypergraphs, for the automated generation of a state-level model from a high-level model, and for the exact reduction of a state-level model using information from the high-level model. Exact reduction is achieved through the automated application to the high-level model of the symmetry reduction technique and reduction by decomposition by independent subsystems, allowing potentially significant reductions without the need to generate a full model. The application of the method to biochemical reaction systems is illustrated by models describing a hypothetical ion-channel at several levels of complexity. The method allows for the reduction of the otherwise intractable example models to a manageable size.

  5. Contribution of cutinase serine 42 side chain to the stabilization of the oxyanion transition state.

    Science.gov (United States)

    Nicolas, A; Egmond, M; Verrips, C T; de Vlieg, J; Longhi, S; Cambillau, C; Martinez, C

    1996-01-16

    Cutinase from the fungus Fusarium solani pisi is a lipolytic enzyme able to hydrolyze both aggregated and soluble substrates. It therefore provides a powerful tool for probing the mechanisms underlying lipid hydrolysis. Lipolytic enzymes have a catalytic machinery similar to those present in serine proteinases. It is characterized by the triad Ser, His, and Asp (Glu) residues, by an oxyanion binding site that stabilizes the transition state via hydrogen bonds with two main chain amide groups, and possibly by other determinants. It has been suggested on the basis of a covalently bond inhibitor that the cutinase oxyanion hole may consist not only of two main chain amide groups but also of the Ser42 O gamma side chain. Among the esterases and the serine and the cysteine proteases, only Streptomyces scabies esterase, subtilisin, and papain, respectively, have a side chain residue which is involved in the oxyanion hole formation. The position of the cutinase Ser42 side chain is structurally conserved in Rhizomucor miehei lipase with Ser82 O gamma, in Rhizopus delemar lipase with Thr83 O gamma 1, and in Candida antartica B lipase with Thr40 O gamma 1. To evaluate the increase in the tetrahedral intermediate stability provided by Ser42 O gamma, we mutated Ser42 into Ala. Furthermore, since the proper orientation of Ser42 O gamma is directed by Asn84, we mutated Asn84 into Ala, Leu, Asp, and Trp, respectively, to investigate the contribution of this indirect interaction to the stabilization of the oxyanion hole. The S42A mutation resulted in a drastic decrease in the activity (450-fold) without significantly perturbing the three-dimensional structure. The N84A and N84L mutations had milder kinetic effects and did not disrupt the structure of the active site, whereas the N84W and N84D mutations abolished the enzymatic activity due to drastic steric and electrostatic effects, respectively.

  6. Excited-state quantum phase transitions in systems with two degrees of freedom: II. Finite-size effects

    Energy Technology Data Exchange (ETDEWEB)

    Stránský, Pavel [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Prague (Czech Republic); Macek, Michal [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Prague (Czech Republic); Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06520-8120 (United States); Leviatan, Amiram [Racah Institute of Physics, The Hebrew University, 91904 Jerusalem (Israel); Cejnar, Pavel, E-mail: pavel.cejnar@mff.cuni.cz [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Prague (Czech Republic)

    2015-05-15

    This article extends our previous analysis Stránský et al. (2014) of Excited-State Quantum Phase Transitions (ESQPTs) in systems of dimension two. We focus on the oscillatory component of the quantum state density in connection with ESQPT structures accompanying a first-order ground-state transition. It is shown that a separable (integrable) system can develop rather strong finite-size precursors of ESQPT expressed as singularities in the oscillatory component of the state density. The singularities originate in effectively 1-dimensional dynamics and in some cases appear in multiple replicas with increasing excitation energy. Using a specific model example, we demonstrate that these precursors are rather resistant to proliferation of chaotic dynamics. - Highlights: • Oscillatory components of state density and spectral flow studied near ESQPTs. • Enhanced finite-size precursors of ESQPT caused by fully/partly separable dynamics. • These precursors appear due to criticality of a subsystem with lower dimension. • Separability-induced finite-size effects disappear in case of fully chaotic dynamics.

  7. Structural and metal-insulator transitions in rhenium-based double perovskites via orbital ordering

    Science.gov (United States)

    Lee, Alex Taekyung; Marianetti, Chris A.

    2018-01-01

    Re-based double perovskites (DPs) have garnered substantial attention due to their high Curie temperatures (TC) and display of complex interplay of structural and metal-insulator transitions (MIT). Here we systematically study the ground-state electronic and structural properties for a family of Re-based DPs A2B ReO6 (A =Sr, Ca and B =Cr, Fe), which are related by a common low-energy Hamiltonian, using density functional theory +U calculations. We show that the on-site interaction U of Re induces orbital ordering (denoted C-OO), with each Re site having an occupied dx y orbital and a C-type alternation among dx z/dy z , resulting in an insulating state consistent with experimentally determined insulators Sr2CrReO6 , Ca2CrReO6 , and Ca2FeReO6 . The threshold value of UR e for orbital ordering is reduced by inducing Eg octahedral distortions of the same C-type wavelength (denoted C-OD), which serves as a structural signature of the orbital ordering; octahedral tilting also reduces the threshold. The C-OO and the concomitant C-OD are a spontaneously broken symmetry for the Sr-based materials (i.e., a0a0c- tilt pattern), while not for the Ca-based systems (i.e., a-a-b+ tilt pattern). Spin-orbit coupling does not qualitatively change the physics of the C-OO/C-OD, but can induce relevant quantitative changes. We prove that a single set of UC r,UF e,UR e capture the experimentally observed metallic state in Sr2FeReO6 and insulating states in other three systems. We predict that the C-OO is the origin of the insulating state in Sr2CrReO6 , and that the concomitant C-OD may be experimentally observed at sufficiently low temperatures (i.e., space group P 42/m ) in pure samples. Additionally, given our prescribed values of U , we show that the C-OO induced insulating state in Ca2CrReO6 will survive even if the C-OD amplitude is suppressed (e.g., due to thermal fluctuations). The role of the C-OO/C-OD in the discontinuous, temperature driven MIT in Ca2FeReO6 is discussed.

  8. Facilitating a Major Staffing Transition in a State Psychiatric Hospital With Changes to Nursing Orientation.

    Science.gov (United States)

    Birnbaum, Shira; Sperber-Weiss, Doreen; Dimitrios, Timothy; Eckel, Donald; Monroy-Miller, Cherry; Monroe, Janet J; Friedman, Ross; Ologbosele, Mathias; Epo, Grace; Sharpe, Debra; Zarski, Yongsuk

    A large state psychiatric hospital experienced a state-mandated Reduction in Force that resulted in the abrupt loss and rapid turnover of more than 40% of its nursing and paraprofessional staff. The change exemplified current national trends toward downsizing and facility closure. This article describes revisions to the nursing orientation program that supported cost containment and fidelity to mission and clinical practices during the transition. An existing nursing orientation program was reconfigured in alignment with principles of rational instructional design and a core-competencies model of curriculum development, evidence-based practices that provided tactical clarity and commonality of purpose during a complex and emotionally charged transition period. Program redesign enabled efficiencies that facilitated the transition, with no evidence of associated negative effects. The process described here offers an example for hospitals facing similar workforce reorganization in an era of public sector downsizing.

  9. State-and-transition simulation models: a framework for forecasting landscape change

    Science.gov (United States)

    Daniel, Colin; Frid, Leonardo; Sleeter, Benjamin M.; Fortin, Marie-Josée

    2016-01-01

    SummaryA wide range of spatially explicit simulation models have been developed to forecast landscape dynamics, including models for projecting changes in both vegetation and land use. While these models have generally been developed as separate applications, each with a separate purpose and audience, they share many common features.We present a general framework, called a state-and-transition simulation model (STSM), which captures a number of these common features, accompanied by a software product, called ST-Sim, to build and run such models. The STSM method divides a landscape into a set of discrete spatial units and simulates the discrete state of each cell forward as a discrete-time-inhomogeneous stochastic process. The method differs from a spatially interacting Markov chain in several important ways, including the ability to add discrete counters such as age and time-since-transition as state variables, to specify one-step transition rates as either probabilities or target areas, and to represent multiple types of transitions between pairs of states.We demonstrate the STSM method using a model of land-use/land-cover (LULC) change for the state of Hawai'i, USA. Processes represented in this example include expansion/contraction of agricultural lands, urbanization, wildfire, shrub encroachment into grassland and harvest of tree plantations; the model also projects shifts in moisture zones due to climate change. Key model output includes projections of the future spatial and temporal distribution of LULC classes and moisture zones across the landscape over the next 50 years.State-and-transition simulation models can be applied to a wide range of landscapes, including questions of both land-use change and vegetation dynamics. Because the method is inherently stochastic, it is well suited for characterizing uncertainty in model projections. When combined with the ST-Sim software, STSMs offer a simple yet powerful means for developing a wide range of models of

  10. Critical behaviour of continuous phase transitions with infinitely many absorbing states

    International Nuclear Information System (INIS)

    Hua Dayin; Wang Lieyan; Chen Ting

    2006-01-01

    A lattice gas model is proposed for the A 2 + 2B 2 → 2B 2 A reaction system with particle diffusion. In the model, A 2 dissociates in the random dimer-filling mechanism and B 2 dissociation is in the end-on dimer-filling mechanism. A reactive window appears and the system exhibits a continuous phase transition from a reactive state to a covered state with infinitely many absorbing states. When the diffusion of particle A and AB is included, there are still infinitely many absorbing states for the continuous phase transition, but it is found that the critical behaviour changes from the directed percolation (DP) class to the pair contact process with diffusion (PCPD) class

  11. Fast Step Transition and State Identification (STaSI) for Discrete Single-Molecule Data Analysis.

    Science.gov (United States)

    Shuang, Bo; Cooper, David; Taylor, J Nick; Kisley, Lydia; Chen, Jixin; Wang, Wenxiao; Li, Chun Biu; Komatsuzaki, Tamiki; Landes, Christy F

    2014-09-18

    We introduce a step transition and state identification (STaSI) method for piecewise constant single-molecule data with a newly derived minimum description length equation as the objective function. We detect the step transitions using the Student's t test and group the segments into states by hierarchical clustering. The optimum number of states is determined based on the minimum description length equation. This method provides comprehensive, objective analysis of multiple traces requiring few user inputs about the underlying physical models and is faster and more precise in determining the number of states than established and cutting-edge methods for single-molecule data analysis. Perhaps most importantly, the method does not require either time-tagged photon counting or photon counting in general and thus can be applied to a broad range of experimental setups and analytes.

  12. Thermoelectric material including a multiple transition metal-doped type I clathrate crystal structure

    Science.gov (United States)

    Yang, Jihui [Lakeshore, CA; Shi, Xun [Troy, MI; Bai, Shengqiang [Shanghai, CN; Zhang, Wenqing [Shanghai, CN; Chen, Lidong [Shanghai, CN; Yang, Jiong [Shanghai, CN

    2012-01-17

    A thermoelectric material includes a multiple transition metal-doped type I clathrate crystal structure having the formula A.sub.8TM.sub.y.sub.1.sup.1TM.sub.y.sub.2.sup.2 . . . TM.sub.y.sub.n.sup.nM.sub.zX.sub.46-y.sub.1.sub.-y.sub.2.sub.- . . . -y.sub.n.sub.-z. In the formula, A is selected from the group consisting of barium, strontium, and europium; X is selected from the group consisting of silicon, germanium, and tin; M is selected from the group consisting of aluminum, gallium, and indium; TM.sup.1, TM.sup.2, and TM.sup.n are independently selected from the group consisting of 3d, 4d, and 5d transition metals; and y.sub.1, y.sub.2, y.sub.n and Z are actual compositions of TM.sup.1, TM.sup.2, TM.sup.n, and M, respectively. The actual compositions are based upon nominal compositions derived from the following equation: z=8q.sub.A-|.DELTA.q.sub.1|y.sub.1-|.DELTA.q.sub.2|y.sub.2- . . . -|.DELTA.q.sub.n|y.sub.n, wherein q.sub.A is a charge state of A, and wherein .DELTA.q.sub.1, .DELTA.q.sub.2, .DELTA.q.sub.n are, respectively, the nominal charge state of the first, second, and n-th TM.

  13. Superconductivity in thallium double atomic layer and transition into an insulating phase intermediated by a quantum metal state

    Science.gov (United States)

    Ichinokura, S.; Bondarenko, L. V.; Tupchaya, A. Y.; Gruznev, D. V.; Zotov, A. V.; Saranin, A. A.; Hasegawa, S.

    2017-06-01

    We report on the first observation of superconductivity in a double atomic layer of Tl on Si(1 1 1) using in situ electrical resistivity measurements in ultrahigh vacuum. The structure of the Tl bilayer was characterized by a set of techniques, including scanning tunneling microscopy, electron diffraction and photoemission spectroscopy, which confirmed the metastability and metallic nature of the Tl bilayer. The epitaxial growth of atomically thin ‘soft’ metallic film over the entire surface of substrate enabled us to find a macroscopic superconducting transition at 0.96 K, accompanied by thermal and quantum fluctuations of order parameter. The system also demonstrates a perpendicular-magnetic-field-induced superconductor-insulator transition, together with an intermediate metallic state. We have found that the magnetoresitivity at the lowest temperature is consistent with the Bose metal picture, which is a consequence of strong quantum fluctuations.

  14. Approaches to incorporating climate change effects in state and transition simulation models of vegetation

    Science.gov (United States)

    Becky K. Kerns; Miles A. Hemstrom; David Conklin; Gabriel I. Yospin; Bart Johnson; Dominique Bachelet; Scott Bridgham

    2012-01-01

    Understanding landscape vegetation dynamics often involves the use of scientifically-based modeling tools that are capable of testing alternative management scenarios given complex ecological, management, and social conditions. State-and-transition simulation model (STSM) frameworks and software such as PATH and VDDT are commonly used tools that simulate how landscapes...

  15. Forecasting timber, biomass, and tree carbon pools with the output of state and transition models

    Science.gov (United States)

    Xiaoping Zhou; Miles A. Hemstrom

    2012-01-01

    The Integrated Landscape Assessment Project (ILAP) uses spatial vegetation data and state and transition models (STM) to forecast future vegetation conditions and the interacting effects of natural disturbances and management activities. Results from ILAP will help land managers, planners, and policymakers evaluate management strategies that reduce fire risk, improve...

  16. Educational Transitions in the United States: Reflections on the American Dream

    Science.gov (United States)

    Crawford, Paul T.

    2012-01-01

    Education involves socialization so that individuals become productive members of society. At present, in the United States, educational transitions are primarily viewed in terms of their location in an outcomes-oriented process and framed as helping people achieve the American Dream, but in terms of the status quo national economic interest. But…

  17. Excitonic instability at the spin-state transition in the two-band Hubbard model

    Czech Academy of Sciences Publication Activity Database

    Kuneš, Jan; Augustinský, Pavel

    2014-01-01

    Roč. 89, č. 11 (2014), "115134-1"-"115134-8" ISSN 1098-0121 R&D Projects: GA ČR GA13-25251S Institutional support: RVO:68378271 Keywords : excitonic condensation * spin-state transition * dynamical mean-field theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  18. Magnetic field effect on state energies and transition frequency of a ...

    Indian Academy of Sciences (India)

    polaron in an anisotropic quantum dot (AQD) under an applied magnetic field along the z-direction. The effects of the magnetic field and the electron–phonon coupling strength are taken into account. It is found that the ground and the first excited state energies and the transition frequency are increas- ing functions of the ...

  19. State-and-transition model archetypes: a global taxonomy of rangeland change

    Science.gov (United States)

    State and transition models (STMs) synthesize science-based and local knowledge to formally represent the dynamics of rangeland and other ecosystems. Mental models or concepts of ecosystem dynamics implicitly underlie all management decisions in rangelands and thus how people influence rangeland sus...

  20. Efficient Computation of Transition State Resonances and Reaction Rates from a Quantum Normal Form

    NARCIS (Netherlands)

    Schubert, Roman; Waalkens, Holger; Wiggins, Stephen

    2006-01-01

    A quantum version of a recent formulation of transition state theory in phase space is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for

  1. A Visualization System for Predicting Learning Activities Using State Transition Graphs

    Science.gov (United States)

    Okubo, Fumiya; Shimada, Atsushi; Taniguchi, Yuta

    2017-01-01

    In this paper, we present a system for visualizing learning logs of a course in progress together with predictions of learning activities of the following week and the final grades of students by state transition graphs. Data are collected from 236 students attending the course in progress and from 209 students attending the past course for…

  2. Population structure age of Paraná state between 1970 and 2010

    Directory of Open Access Journals (Sweden)

    Eduardo de Pintor

    2014-06-01

    Full Text Available The theory of demographic transition began with an effort of Frank Notestein (1945 to understand the demographic changes that were occurring in Western Europe since the late nineteenth century. The demographic transition is the transition between two scenarios of population growth, which changes the age structure of the population. The aim of the article is to discuss the evolution of population structure age of Paraná state between 1970 and 2010. The changes in the age structure of the Paraná indicate a reduction in the share of young population and increasing aging population, an increase in the relative weight of the elderly population. Public policies on education, health, social security and labor market should consider the current change in the age structure. Thus, the aim of this study was to analyze the change in the age structure of the population of the state of Paraná. For this we used data Censuses of the Brazilian Institute of Geography and Statistics (IBGE on the age distribution of urban and rural Paraná and its Mesoregions. It was concluded that the change in structure occurs group widespread in all Mesoregions state. However, it occurs unevenly between urban and rural population.

  3. High pressure structural phase transitions of TiO2 nanomaterials

    International Nuclear Information System (INIS)

    Li Quan-Jun; Liu Bing-Bing

    2016-01-01

    Recently, the high pressure study on the TiO 2 nanomaterials has attracted considerable attention due to the typical crystal structure and the fascinating properties of TiO 2 with nanoscale sizes. In this paper, we briefly review the recent progress in the high pressure phase transitions of TiO 2 nanomaterials. We discuss the size effects and morphology effects on the high pressure phase transitions of TiO 2 nanomaterials with different particle sizes, morphologies, and microstructures. Several typical pressure-induced structural phase transitions in TiO 2 nanomaterials are presented, including size-dependent phase transition selectivity in nanoparticles, morphology-tuned phase transition in nanowires, nanosheets, and nanoporous materials, and pressure-induced amorphization (PIA) and polyamorphism in ultrafine nanoparticles and TiO 2 -B nanoribbons. Various TiO 2 nanostructural materials with high pressure structures are prepared successfully by high pressure treatment of the corresponding crystal nanomaterials, such as amorphous TiO 2 nanoribbons, α -PbO 2 -type TiO 2 nanowires, nanosheets, and nanoporous materials. These studies suggest that the high pressure phase transitions of TiO 2 nanomaterials depend on the nanosize, morphology, interface energy, and microstructure. The diversity of high pressure behaviors of TiO 2 nanomaterials provides a new insight into the properties of nanomaterials, and paves a way for preparing new nanomaterials with novel high pressure structures and properties for various applications. (topical review)

  4. Phase transitions and steady-state microstructures in a two-temperature lattice-gas model with mobile active impurities

    DEFF Research Database (Denmark)

    Henriksen, Jonas Rosager; Sabra, Mads Christian; Mouritsen, Ole G.

    2000-01-01

    The nonequilibrium, steady-state phase transitions and the structure of the different phases of a two-dimensional system with two thermodynamic temperatures are studied via a simple lattice-gas model with mobile active impurities ("hot/cold spots'') whose activity is controlled by an external drive....... The properties of the model are calculated by Monte Carlo computer-simulation techniques. The two temperatures and the external drive on the system lead to a rich phase diagram including regions of microstructured phases in addition to macroscopically ordered (phase-separated) and disordered phases. Depending...

  5. First order magneto-structural phase transition and associated multi-functional properties in magnetic solids

    International Nuclear Information System (INIS)

    Roy, Sindhunil Barman

    2013-01-01

    We show that the first order magneto-structural phase transitions observed in various classes of magnetic solids are often accompanied by useful multi-functional properties, namely giant magneto-resistance, magneto-caloric effect and magneto-striction. We highlight various characteristic features associated with a disorder influenced first order phase transition namely supercooling, superheating, phase-coexistence and metastability, in several magnetic materials and discuss how a proper understanding of the transition process can help in fine tuning of the accompanied functional properties. Magneto-elastic coupling is a key element in this first order phase transition, and methods need to be explored for maximizing the contributions from both the lattice and the magnetic degree of freedom while simultaneously minimizing the thermomagnetic hysteresis loss. An analogy is also drawn with the first order phase transition observed in dielectric materials and vortex matter of type-II superconductors. (topical review)

  6. First order magneto-structural phase transition and associated multi-functional properties in magnetic solids.

    Science.gov (United States)

    Roy, Sindhunil Barman

    2013-05-08

    We show that the first order magneto-structural phase transitions observed in various classes of magnetic solids are often accompanied by useful multi-functional properties, namely giant magneto-resistance, magneto-caloric effect and magneto-striction. We highlight various characteristic features associated with a disorder influenced first order phase transition namely supercooling, superheating, phase-coexistence and metastability, in several magnetic materials and discuss how a proper understanding of the transition process can help in fine tuning of the accompanied functional properties. Magneto-elastic coupling is a key element in this first order phase transition, and methods need to be explored for maximizing the contributions from both the lattice and the magnetic degree of freedom while simultaneously minimizing the thermomagnetic hysteresis loss. An analogy is also drawn with the first order phase transition observed in dielectric materials and vortex matter of type-II superconductors.

  7. Crystalline modifications and structural phase transitions of NaOH and NaOD

    International Nuclear Information System (INIS)

    Bleif, H.-J.; Dachs, H.

    1982-01-01

    Structural work on the three modifications of sodium hydroxide is reviewed. The monoclinic and cubic modifications were determined with neutron and X-ray diffraction, respectively. The phase-transition temperatures were determined by specific-heat measurements. The cubic to monoclinic transition is a first-order transition with a freezing of the rotational motion of the OH (and OD) groups. The monoclinic axes a, b and c* tend to be oriented parallel to the original cubic directions [-1-12], [1-10] and [111], respectively. The orthorhombic to monoclinic transition is a nearly continuous displacive phase transition with a soft acoustic shear mode. The order parameter is the homogeneous shear of the crystal in the a direction. Its temperature dependence is described within Landau theory. (Auth.)

  8. Line strengths of rovibrational and rotational transitions within the X^3Σ {^-} ground state of NH

    Science.gov (United States)

    Brooke, James S. A.; Bernath, Peter F.; Western, Colin M.; van Hemert, Marc C.; Groenenboom, Gerrit C.

    2014-08-01

    A new line list for rovibrational and rotational transitions, including fine structure, within the NH X^3Σ {^-} ground state has been created. It contains line intensities in the form of Einstein A and f-values, for all possible bands up to v' = 6, and for J up to between 25 and 44. The intensities are based on a new dipole moment function (DMF), which has been calculated using the internally contracted multi-reference configuration interaction method with an aug-cc-pV6Z basis set. The programs RKR1, LEVEL, and PGOPHER were used to calculate line positions and intensities using the most recent spectroscopic line position observations and the new DMF, including the rotational dependence on the matrix elements. The Hund's case (b) matrix elements from the LEVEL output (available as Supplement 1 of the supplementary material) have been transformed to the case (a) form required by PGOPHER. New relative intensities for the (1,0) band have been measured, and the calculated and observed Herman-Wallis effects are compared, showing good agreement. The line list (see Supplement 5 of the supplementary material) will be useful for the study of NH in astronomy, cold and ultracold molecular systems, and in the nitrogen chemistry of combustion.

  9. Design of amino acid sulfonamides as transition-state analogue inhibitors of arginase.

    Science.gov (United States)

    Cama, Evis; Shin, Hyunshun; Christianson, David W

    2003-10-29

    Arginase is a binuclear manganese metalloenzyme that catalyzes the hydrolysis of L-arginine to form L-ornithine plus urea. Chiral L-amino acids bearing sulfonamide side chains have been synthesized in which the tetrahedral sulfonamide groups are designed to target bridging coordination interactions with the binuclear manganese cluster in the arginase active site. Syntheses of the amino acid sulfonamides have been accomplished by the amination of sulfonyl halide derivatives of (S)-(tert-butoxy)-[(tert-butoxycarbonyl)amino]oxoalkanoic acids. Amino acid sulfonamides with side chains comparable in length to that of L-arginine exhibit inhibition in the micromolar range, and the X-ray crystal structure of arginase I complexed with one of these inhibitors, S-(2-sulfonamidoethyl)-L-cysteine, has been determined at 2.8 A resolution. In the enzyme-inhibitor complex, the sulfonamide group displaces the metal-bridging hydroxide ion of the native enzyme and bridges the binuclear manganese cluster with an ionized NH(-) group. The binding mode of the sulfonamide inhibitor may mimic the binding of the tetrahedral intermediate and its flanking transition states in catalysis. It is notable that the ionized sulfonamide group is an excellent bridging ligand in this enzyme-inhibitor complex; accordingly, the sulfonamide functionality can be considered in the design of inhibitors targeting other binuclear metalloenzymes.

  10. Phylogenetic uncertainty can bias the number of evolutionary transitions estimated from ancestral state reconstruction methods.

    Science.gov (United States)

    Duchêne, Sebastian; Lanfear, Robert

    2015-09-01

    Ancestral state reconstruction (ASR) is a popular method for exploring the evolutionary history of traits that leave little or no trace in the fossil record. For example, it has been used to test hypotheses about the number of evolutionary origins of key life-history traits such as oviparity, or key morphological structures such as wings. Many studies that use ASR have suggested that the number of evolutionary origins of such traits is higher than was previously thought. The scope of such inferences is increasing rapidly, facilitated by the construction of very large phylogenies and life-history databases. In this paper, we use simulations to show that the number of evolutionary origins of a trait tends to be overestimated when the phylogeny is not perfect. In some cases, the estimated number of transitions can be several fold higher than the true value. Furthermore, we show that the bias is not always corrected by standard approaches to account for phylogenetic uncertainty, such as repeating the analysis on a large collection of possible trees. These findings have important implications for studies that seek to estimate the number of origins of a trait, particularly those that use large phylogenies that are associated with considerable uncertainty. We discuss the implications of this bias, and methods to ameliorate it. © 2015 Wiley Periodicals, Inc.

  11. High transition frequencies of dynamic functional connectivity states in the creative brain.

    Science.gov (United States)

    Li, Junchao; Zhang, Delong; Liang, Aiying; Liang, Bishan; Wang, Zengjian; Cai, Yuxuan; Gao, Mengxia; Gao, Zhenni; Chang, Song; Jiao, Bingqing; Huang, Ruiwang; Liu, Ming

    2017-04-06

    Creativity is thought to require the flexible reconfiguration of multiple brain regions that interact in transient and complex communication patterns. In contrast to prior emphases on searching for specific regions or networks associated with creative performance, we focused on exploring the association between the reconfiguration of dynamic functional connectivity states and creative ability. We hypothesized that a high frequency of dynamic functional connectivity state transitions will be associated with creative ability. To test this hypothesis, we recruited a high-creative group (HCG) and a low-creative group (LCG) of participants and collected resting-state fMRI (R-fMRI) data and Torrance Tests of Creative Thinking (TTCT) scores from each participant. By combining an independent component analysis with a dynamic network analysis approach, we discovered the HCG had more frequent transitions between dynamic functional connectivity (dFC) states than the LCG. Moreover, a confirmatory analysis using multiplication of temporal derivatives also indicated that there were more frequent dFC state transitions in the HCG. Taken together, these results provided empirical evidence for a linkage between the flexible reconfiguration of dynamic functional connectivity states and creative ability. These findings have the potential to provide new insights into the neural basis of creativity.

  12. Structural influence of mixed transition metal ions on lithium bismuth borate glasses

    Science.gov (United States)

    Yadav, Arti; Dahiya, Manjeet S.; Hooda, A.; Chand, Prem; Khasa, S.

    2017-08-01

    glass matrix. Trends in both these parameters suggested an increase in ionic bonding on substitution of divalent transition metal cations causing a more bonding compaction in glass structure. The UV-Vis-NIR spectra suggest that cobalt ions exist as Co2+ states in octahedral coordination in glass network. Inter-electronic repulsion parameter and crystal field splitting energy were evaluated to understand the site symmetry around Co2+-ion in glass. X-band EPR spectra suggest that vanadium ions (V4+) exists as VO2+-ions in octahedral coordination with tetragonal compression. Spin Hamiltonian parameters g-values and A-values of VO2+ ions in glass were calculated. For sample CLBB two resonance lines in EPR spectrum attribute to octahedral symmetry around Co2+-ions were observed.

  13. Structural health monitoring of railway transition zones using satellite radar data

    NARCIS (Netherlands)

    Wang, Haoyu; Chang, L.; Markine, V.L.

    2018-01-01

    Transition zones in railway tracks are locationswith considerable changes in the rail-supporting structure. Typically, they are located near engineering structures, such as bridges, culverts and tunnels. In such locations, severe differential settlements often occur due to the different material

  14. Observation of a structural transition for coulomb crystals in a linear Paul trap

    DEFF Research Database (Denmark)

    Kjærgaard, N.; Drewsen, M.

    2003-01-01

    A structural transition for laser cooled ion Coulomb crystals in a linear Paul trap just above the stability limit of parametrically resonant excitation of bulk plasma modes has been observed. In contrast to the usual spheroidal shell structures present below the stability limit, the ions arrange...

  15. Structural transitions in Pb(In1∕2Nb1∕2O3 under pressure

    Directory of Open Access Journals (Sweden)

    Muhtar Ahart

    2015-12-01

    Full Text Available Room-temperature Raman scattering and x-ray diffraction measurements together with first-principles calculations were employed to investigate the behavior of disordered Pb(In1∕2Nb1∕2O3 (PIN under pressure up to 50GPa. Raman spectra show broad bands but a peak near the 380cm−1 increases its intensity with pressure. The linewidth of the band at 550cm−1 also increases with pressure, while two of the Raman peaks merge above 6GPa. Above 16GPa, we observe additional splitting of the band at 50cm−1. The pressure evolution of the diffraction patterns for PIN shows obvious Bragg peaks splitting above 16GPa; consistent with a symmetry lowering transition. The transition at 0.5GPa is identified as a pseudo-cubic to orthorhombic (Pbam structural change whereas the transition at 16GPa is isostructure and associated with changes in linear compressibility and octahedral titling, and the transition at 30GPa is associated to an orthorhombic to monoclinic change. First-principles calculations indicate that the Pbam structure is ground state with antiferrodisdortion consistent with experiment.

  16. Grassland to shrubland state transitions enhance carbon sequestration in the northern Chihuahuan Desert.

    Science.gov (United States)

    Petrie, M D; Collins, S L; Swann, A M; Ford, P L; Litvak, M E

    2015-03-01

    The replacement of native C4 -dominated grassland by C3 -dominated shrubland is considered an ecological state transition where different ecological communities can exist under similar environmental conditions. These state transitions are occurring globally, and may be exacerbated by climate change. One consequence of the global increase in woody vegetation may be enhanced ecosystem carbon sequestration, although the responses of arid and semiarid ecosystems may be highly variable. During a drier than average period from 2007 to 2011 in the northern Chihuahuan Desert, we found established shrubland to sequester 49 g C m(-2) yr(-1) on average, while nearby native C4 grassland was a net source of 31 g C m(-2) yr(-1) over this same period. Differences in C exchange between these ecosystems were pronounced--grassland had similar productivity compared to shrubland but experienced higher C efflux via ecosystem respiration, while shrubland was a consistent C sink because of a longer growing season and lower ecosystem respiration. At daily timescales, rates of carbon exchange were more sensitive to soil moisture variation in grassland than shrubland, such that grassland had a net uptake of C when wet but lost C when dry. Thus, even under unfavorable, drier than average climate conditions, the state transition from grassland to shrubland resulted in a substantial increase in terrestrial C sequestration. These results illustrate the inherent tradeoffs in quantifying ecosystem services that result from ecological state transitions, such as shrub encroachment. In this case, the deleterious changes to ecosystem services often linked to grassland to shrubland state transitions may at least be partially offset by increased ecosystem carbon sequestration. © 2014 John Wiley & Sons Ltd.

  17. Influence of Network Structure on Glass Transition Temperature of Elastomers

    NARCIS (Netherlands)

    Bandzierz, K.; Reuvekamp, Louis A.E.M.; Dryzek, J.; Dierkes, Wilma K.; Blume, Anke; Bielinski, D.

    2016-01-01

    It is generally believed that only intermolecular, elastically-effective crosslinks influence elastomer properties. The role of the intramolecular modifications of the polymer chains is marginalized. The aim of our study was the characterization of the structural parameters of cured elastomers, and

  18. A phase transition in energy-filtered RNA secondary structures

    DEFF Research Database (Denmark)

    Han, Hillary Siwei; reidys, Christian

    2012-01-01

    In this paper we study the effect of energy parameters on minimum free energy (mfe) RNA secondary structures. Employing a simplified combinatorial energy model, that is only dependent on the diagram representation and that is not sequence specific, we prove the following dichotomy result. Mfe str...

  19. Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan Balasubramanian

    2009-07-18

    This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP

  20. Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

    International Nuclear Information System (INIS)

    Balasubramanian, Krishnan

    2009-01-01

    This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP

  1. Structural evolution of epitaxial SrCoOx films near topotactic phase transition

    OpenAIRE

    Hyoungjeen Jeen; Ho Nyung Lee

    2015-01-01

    Control of oxygen stoichiometry in complex oxides via topotactic phase transition is an interesting avenue to not only modifying the physical properties, but utilizing in many energy technologies, such as energy storage and catalysts. However, detailed structural evolution in the close proximity of the topotactic phase transition in multivalent oxides has not been much studied. In this work, we used strontium cobaltites (SrCoOx) epitaxially grown by pulsed laser epitaxy (PLE) as a model syste...

  2. Marianne in the Home. Political Revolution and Demographic Transition in France and the United States {Population, 1, 2000)

    OpenAIRE

    R. Binion

    2001-01-01

    Binion Rudolph.- Marianne in the Home. Political Revolution and Demographic Transition in France and the United States Historians of France agree about the precocity of the French demographic transition while disagreeing about its causes and its possible links with the partly coterminous Revolution of 1789. They ignore the American transition which began at the time of the American Revolution some years earlier. An analysis of these two transitions using the comparative method advocated by Ma...

  3. Streamwise vortices in shear flows: harbingers of transition and the skeleton of coherent structures

    Science.gov (United States)

    Sherwin, Spencer; Hall, Phil

    2010-11-01

    The relationship between asymptotic descriptions of vortex-wave interactions and more recent work on "exact coherent structures" is investigated. We have recently shown that the so-called "lower branch" state, which has been identified as playing a crucial role in these self-sustained processes, is a finite Reynolds number analogue of a Rayleigh vortex-wave interaction with scales appropriately modified from those for external flows to Couette flow the flow of interest here. Remarkable agreement between the asymptotic theory and numerical solutions of the Navier Stokes equations is found even down to relatively small Reynolds numbers thereby suggesting the possible importance of vortex-wave interaction theory in turbulent shear flows. In this paper we will outline the motivation behind the asymptotic analysis and computational modelling which demonstrate the linkage between wave vortex interaction and self sustaining processes. The minimum drag configuration associated with a fixed spanwise wavenumber is also determined as a function of the downstream wavelength and this points to the crucial importance of long waves evolving on the spatial scale appropriate to the roll/streak flow. [4pt] Hall, P. & Sherwin, S.J. 2010, Streamwise vortices in shear flows: harbingers of transition and the skeleton of coherent structures, J. Fluid Mech./ in press.

  4. Immigration transition and depressive symptoms: four major ethnic groups of midlife women in the United States.

    Science.gov (United States)

    Im, Eun-Ok; Chang, Sun Ju; Chee, Wonshik; Chee, Eunice; Mao, Jun James

    2015-01-01

    The purpose of this study was to explore the relationships between immigration transition and depressive symptoms among 1,054 midlife women in the United States. This was a secondary analysis of the data from two national Internet survey studies. Questions on background characteristics and immigration transition and the Depression Index for Midlife Women were used to collect the data. The data were analyzed using inferential statistics including multiple regressions. Immigrants reported lower numbers of symptoms and less severe symptoms than nonimmigrants (p immigration status were significant predictors of depressive symptoms (R(2) =.01, p <.05).

  5. Theory of collisional excitation transition between Rydberg states of atoms. Non-inertial mechanism

    International Nuclear Information System (INIS)

    Kaulakys, B.P.

    1982-01-01

    The transitions between highly states of an atom due to the collision of its core with another atom are considered. The cross sections of the change of highly excited electron angular momentum, in the case of the transitions when the main quantum number is constant, are expressed in terms of transport cross sections of the perturbing atom scattering on the ion of Rydberg atom. It is shown that the cross sections of the momentum mixing at thermal rapidities are lower than the cross sections of the atom-ion elastic scattering

  6. Suppression of angular forces in collisions of non-S-state transition metal atoms

    International Nuclear Information System (INIS)

    Krems, R.V.; Klos, J.; Rode, M.F.; Szczesniak, M.M.; Chalasinski, G.; Dalgarno, A.

    2005-01-01

    Angular momentum transfer is expected to occur rapidly in collisions of atoms in states of nonzero angular momenta due to the large torque of angular forces. We show that despite the presence of internal angular momenta transition metal atoms interact in collisions with helium effectively as spherical atoms and angular momentum transfer is slow. Thus, magnetic trapping and sympathetic cooling of transition metal atoms to ultracold temperatures should be readily achievable. Our results open up new avenues of research with a broad class of ultracold atoms

  7. The synthesis and structural characterization of novel transition metal fluorides

    Energy Technology Data Exchange (ETDEWEB)

    Casteel, W.J. Jr.

    1992-09-01

    High purity KMF[sub 6] and K[sub 2]MF[sub 6] salts (M = Mo,Re, Ru, Os, Ir, Pt) are obtained from reduction hexafluorides. A rhombohedral unit cell is observed for KReF[sub 6]. Fluoride ion capture by Lewis acids from the hexafluorometallate (IV) salts affords high purity tetrafluorides for M = Mo, Re, Ru, Os, and Pd. The structure of RuF[sub 4] is determined from X-ray synchrotron and neutron powder data. Unit cells based on theorthorhombic PdF[sub 4] type cell are derived from X-ray powder data for ReF[sub 4] and OsF[sub 4]. Fluoride ion capture from KAgF[sub 4] provides the thermally unstable trifluoride as a bright, red, diamagnetic solid. The structure solution of AgF[sub 3] and redetermination of the AuF[sub 3] structure from X-ray synchrotron and neutron powder data demonstrate that the two are isostnictural. Thermal decomposition product of AgF[sub 3] is the mixed valence compound Ag[sup II]Ag[sub 2][sup III]F[sub 8]. Several new salts containing the (Ag - F)[sub n][sup n+] chain cation are prepared. The first linear (Ag - F)[sub n][sup n+] chain is observed in AgF[sup +]BF[sub 4 [sup [minus

  8. Complex transition to cooperative behavior in a structured population model.

    Directory of Open Access Journals (Sweden)

    Luciano Miranda

    Full Text Available Cooperation plays an important role in the evolution of species and human societies. The understanding of the emergence and persistence of cooperation in those systems is a fascinating and fundamental question. Many mechanisms were extensively studied and proposed as supporting cooperation. The current work addresses the role of migration for the maintenance of cooperation in structured populations. This problem is investigated in an evolutionary perspective through the prisoner's dilemma game paradigm. It is found that migration and structure play an essential role in the evolution of the cooperative behavior. The possible outcomes of the model are extinction of the entire population, dominance of the cooperative strategy and coexistence between cooperators and defectors. The coexistence phase is obtained in the range of large migration rates. It is also verified the existence of a critical level of structuring beyond that cooperation is always likely. In resume, we conclude that the increase in the number of demes as well as in the migration rate favor the fixation of the cooperative behavior.

  9. Structurally triggered metal-insulator transition in rare-earth nickelates.

    Science.gov (United States)

    Mercy, Alain; Bieder, Jordan; Íñiguez, Jorge; Ghosez, Philippe

    2017-11-22

    Rare-earth nickelates form an intriguing series of correlated perovskite oxides. Apart from LaNiO 3 , they exhibit on cooling a sharp metal-insulator electronic phase transition, a concurrent structural phase transition, and a magnetic phase transition toward an unusual antiferromagnetic spin order. Appealing for various applications, full exploitation of these compounds is still hampered by the lack of global understanding of the interplay between their electronic, structural, and magnetic properties. Here we show from first-principles calculations that the metal-insulator transition of nickelates arises from the softening of an oxygen-breathing distortion, structurally triggered by oxygen-octahedra rotation motions. The origin of such a rare triggered mechanism is traced back in their electronic and magnetic properties, providing a united picture. We further develop a Landau model accounting for the metal-insulator transition evolution in terms of the rare-earth cations and rationalizing how to tune this transition by acting on oxygen rotation motions.

  10. Chaotic state to self-organized critical state transition of serrated flow dynamics during brittle-to-ductile transition in metallic glass

    Energy Technology Data Exchange (ETDEWEB)

    Wang, C.; Wang, W. H.; Bai, H. Y., E-mail: hybai@aphy.iphy.ac.cn [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Sun, B. A. [Centre for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Kowloon Tong, Kowloon (Hong Kong)

    2016-02-07

    We study serrated flow dynamics during brittle-to-ductile transition induced by tuning the sample aspect ratio in a Zr-based metallic glass. The statistical analysis reveals that the serrated flow dynamics transforms from a chaotic state characterized by Gaussian-distribution serrations corresponding to stick-slip motion of randomly generated and uncorrelated single shear band and brittle behavior, into a self-organized critical state featured by intermittent scale-free distribution of shear avalanches corresponding to a collective motion of multiple shear bands and ductile behavior. The correlation found between serrated flow dynamics and plastic deformation might shed light on the plastic deformation dynamic and mechanism in metallic glasses.

  11. VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Rao Popuri, Srinivasa [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Artemenko, Alla [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Labrugere, Christine [CeCaMA, University of Bordeaux 1, ICMCB, 87 Avenue du Dr. A. Schweitzer, F-33608 Pessac (France); Miclau, Marinela [National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Villesuzanne, Antoine [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Pollet, Michaël, E-mail: pollet@icmcb-bordeaux.cnrs.fr [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France)

    2014-05-01

    Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversible intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.

  12. Generalization of the second law for a transition between nonequilibrium states

    Energy Technology Data Exchange (ETDEWEB)

    Takara, K. [Department of Mathematical Sciences, Ibaraki University, Bunkyo, Mito 310-8512 (Japan); Hasegawa, H.-H., E-mail: hhh@mx.ibaraki.ac.j [Department of Mathematical Sciences, Ibaraki University, Bunkyo, Mito 310-8512 (Japan); Center for Complex Quantum Systems, Univ. of Texas, Austin, TX 78712 (United States); Driebe, D.J. [Embry-Riddle Aeronautical University Worldwide, Fort Lauderdale, FL 33309 (United States)

    2010-12-01

    The maximum work formulation of the second law of thermodynamics is generalized for a transition between nonequilibrium states. The relative entropy, the Kullback-Leibler divergence between the nonequilibrium states and the canonical distribution, determines the maximum ability to work. The difference between the final and the initial relative entropies with an effective temperature gives the maximum dissipative work for both adiabatic and isothermal processes. Our formulation reduces to both the Vaikuntanathan-Jarzynski relation and the nonequilibrium Clausius relation in certain situations. By applying our formulation to a heat engine the Carnot cycle is generalized to a circulation among nonequilibrium states.

  13. On matrix stabilisation of d- and f-transition metal ions in unstable oxidation states

    Energy Technology Data Exchange (ETDEWEB)

    Kiselev, Yurii M [Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow (Russian Federation)

    2009-01-31

    The state-of-the-art in matrix stabilisation of d- and f-transition metal ions in unstable oxidation states is analysed. Main aspects of this problem concerning the genealogy of appropriate matrix systems are classified. Relevant examples are given and the data that contradict the scheme proposed are discussed. The thermodynamics of the matrix stabilisation effect is considered using the concept of isomorphic miscibility. The influence of defects and non-equilibrium on the matrix stabilisation effect is discussed. The problem of identification of the oxidation states in matrix systems is examined and various types of matrix systems are considered.

  14. On matrix stabilisation of d- and f-transition metal ions in unstable oxidation states

    International Nuclear Information System (INIS)

    Kiselev, Yurii M

    2009-01-01

    The state-of-the-art in matrix stabilisation of d- and f-transition metal ions in unstable oxidation states is analysed. Main aspects of this problem concerning the genealogy of appropriate matrix systems are classified. Relevant examples are given and the data that contradict the scheme proposed are discussed. The thermodynamics of the matrix stabilisation effect is considered using the concept of isomorphic miscibility. The influence of defects and non-equilibrium on the matrix stabilisation effect is discussed. The problem of identification of the oxidation states in matrix systems is examined and various types of matrix systems are considered.

  15. Structural phase transitions and superconductivity in lanthanum copper oxides

    International Nuclear Information System (INIS)

    Crawford, M.K.; Harlow, R.L.; McCarron, E.M.

    1996-01-01

    Despite the enormous effort expended over the past ten years to determine the mechanism underlying high temperature superconductivity in cuprates there is still no consensus on the physical origin of this fascinating phenomenon. This is a consequence of a number of factors, among which are the intrinsic difficulties in understanding the strong electron correlations in the copper oxides, determining the roles played by antiferromagnetic interactions and low dimensionality, analyzing the complex phonon dispersion relationships, and characterizing the phase diagrams which are functions of the physical parameters of temperature and pressure, as well as the chemical parameters of stoichiometry and hole concentration. In addition to all of these intrinsic difficulties, extrinsic materials issues such as sample quality and homogeneity present additional complications. Within the field of high temperature superconductivity there exists a subfield centered around the material originally reported to exhibit high temperature superconductivity by Bednorz and Mueller, Ba doped La 2 CuO 4 . This is structurally the simplest cuprate superconductor. The authors report on studies of phase differences observed between such base superconductors doped with Ba or Sr. What these studies have revealed is a fascinating interplay of structural, magnetic and superconducting properties which is unique in the field of high temperature superconductivity and is summarized in this paper

  16. Multipodal Structure and Phase Transitions in Large Constrained Graphs

    Science.gov (United States)

    Kenyon, Richard; Radin, Charles; Ren, Kui; Sadun, Lorenzo

    2017-07-01

    We study the asymptotics of large, simple, labeled graphs constrained by the densities of two subgraphs. It was recently conjectured that for all feasible values of the densities most such graphs have a simple structure. Here we prove this in the special case where the densities are those of edges and of k-star subgraphs, k≥2 fixed. We prove that under such constraints graphs are "multipodal": asymptotically in the number of vertices there is a partition of the vertices into M < ∞ subsets V_1, V_2, \\ldots , V_M, and a set of well-defined probabilities g_{ij} of an edge between any v_i \\in V_i and v_j \\in V_j. For 2≤ k≤ 30 we determine the phase space: the combinations of edge and k-star densities achievable asymptotically. For these models there are special points on the boundary of the phase space with nonunique asymptotic (graphon) structure; for the 2-star model we prove that the nonuniqueness extends to entropy maximizers in the interior of the phase space.

  17. Characteristics of homeless adults with serious mental illness served by a state mental health transitional shelter.

    Science.gov (United States)

    Viron, Mark; Bello, Iruma; Freudenreich, Oliver; Shtasel, Derri

    2014-07-01

    Specialized transitional shelters are available in various cities to provide assistance to homeless individuals with serious mental illness. Little is known about the population using such shelters. The authors conducted a retrospective chart review to collect demographic, social, and clinical data of residents in a state-operated mental health transitional shelter in Massachusetts. A total of 74 subjects were included. Schizophrenia-spectrum disorders were present in 67.6 % of the sample and mood disorders in 35.1 %. Substance use disorders were documented in 44.6 %. Chronic medical illness (mostly hypertension, dyslipidemia, asthma, and diabetes) was found in 82.4 %. The co-occurrence of a psychiatric and substance use disorder and chronic medical illness was found in 36.5 %. The majority (75.7 %) of patients had a history of legal charges. Homeless individuals with serious mental illness served by specialized transitional shelters represent a population with complex psychiatric, medical and social needs.

  18. 19 CFR 123.64 - Baggage in transit through the United States between ports in Canada or in Mexico.

    Science.gov (United States)

    2010-04-01

    ... between ports in Canada or in Mexico. 123.64 Section 123.64 Customs Duties U.S. CUSTOMS AND BORDER... MEXICO Baggage § 123.64 Baggage in transit through the United States between ports in Canada or in Mexico. (a) Procedure. Baggage in transit from point to point in Canada or Mexico through the United States...

  19. The synthesis and structural characterization of novel transition metal fluorides

    Energy Technology Data Exchange (ETDEWEB)

    Casteel, Jr., William Jack [Univ. of California, Berkeley, CA (United States)

    1992-09-01

    High purity KMF6 and K2MF6 salts (M = Mo,Re, Ru, Os, Ir, Pt) are obtained from reduction hexafluorides. A rhombohedral unit cell is observed for KReF6. Fluoride ion capture by Lewis acids from the hexafluorometallate (IV) salts affords high purity tetrafluorides for M = Mo, Re, Ru, Os, and Pd. The structure of RuF4 is determined from X-ray synchrotron and neutron powder data. Unit cells based on theorthorhombic PdF4 type cell are derived from X-ray powder data for ReF4 and OsF4. Fluoride ion capture from KAgF4 provides the thermally unstable trifluoride as a bright, red, diamagnetic solid. The structure solution of AgF3 and redetermination of the AuF3 structure from X-ray synchrotron and neutron powder data demonstrate that the two are isostnictural. Thermal decomposition product of AgF3 is the mixed valence compound AgIIAg2IIIF8. Several new salts containing the (Ag - F)$n+\\atop{n}$ chain cation are prepared. The first linear (Ag - F)$n+\\atop{n}$ chain is observed in AgF+BF4- which crystallizes in a tetragonal unit. AgFAuF4 has a triclinic unit cell and is isostructural with CuFAuF4. AgFAuF6 has an orthorhombic unit cell and appears to be isostructural with AgFAsF6. A second mixed valence silver fluoride, AgIIAgIIIF5, is prepared, which magnetic measurements indicate is probably an AgF+ salt. Magnetic data for all of the AgF+ salts exhibit low magnitude, temperature independent paramagnetism characteristic of metallic systems. Cationic AG(II) in acidic AHF solutions is a powerful oxidizer, capable of oxidizing Xe to Xe(II) and O2 to O2+. Reactions with C6F6 and C3F6 suggest an electron capture

  20. Avalanche dynamics of structural phase transitions in shape memory alloys by acoustic emission spectroscopy

    International Nuclear Information System (INIS)

    Ludwig, Benno

    2009-01-01

    In this work the avalanche dynamics of five shape memory samples has been analyzed by acoustic emission spectroscopy. The acoustic emission spectroscopy is particularly suitable for this analysis as it couples with high sensitivity to small structural changes caused by nucleation processes, interface movements, or variant rearrangements [91]. Owing to its high time resolution it provides a statistical approach to describe the jerky and intermittent character of the avalanche dynamics [20]. Rate-dependent cooling and heating runs have been conducted in order to study time-dependent aspects of the transition dynamics of the single crystals Ni 63 Al 37 , Au 50.5 Cd 49.5 , and Fe 68.8 Pd single 31.2 , and the polycrystalline sample Fe 68.8 Pd poly 31.2 . Moreover, a ferromagnetic Ni 52 Mn 23 Ga 25 single crystal has been studied by temperature cycles under an applied magnetic field and additionally by magnetic-field cycles at a constant temperature in the martensitic phase. All samples analyzed in this work show power law behavior in the acoustic emission features amplitude, energy, and duration, which indicates scale-free behavior. The access to these power law spectra allows an investigation of energy barriers separating the metastable states, which give rise to avalanche transition dynamics. By performing rate-dependent experiments the importance of thermal fluctuations and the impact of martensite respectively twin stabilization processes have been examined. In the case of the Ni 52 Mn 23 Ga 25 sample, the magnetic-field-induced variant rearrangement at slow field cycles leads to stronger signals than the rearrangement at quick cycles. This behavior can be explained by twin stabilization processes, which are accompanied by a reduction of the twin boundary mobility. For Ni 63 Al 37 , the combination of relevant thermal fluctuations, different involved time scales, and a high degree of intrinsic disorder leads to a lower acoustic activity and weaker signals under

  1. Avalanche dynamics of structural phase transitions in shape memory alloys by acoustic emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ludwig, Benno

    2009-09-24

    In this work the avalanche dynamics of five shape memory samples has been analyzed by acoustic emission spectroscopy. The acoustic emission spectroscopy is particularly suitable for this analysis as it couples with high sensitivity to small structural changes caused by nucleation processes, interface movements, or variant rearrangements [91]. Owing to its high time resolution it provides a statistical approach to describe the jerky and intermittent character of the avalanche dynamics [20]. Rate-dependent cooling and heating runs have been conducted in order to study time-dependent aspects of the transition dynamics of the single crystals Ni{sub 63}Al{sub 37}, Au{sub 50.5}Cd{sub 49.5}, and Fe{sub 68.8}Pd{sup single}{sub 31.2}, and the polycrystalline sample Fe{sub 68.8}Pd{sup poly}{sub 31.2}. Moreover, a ferromagnetic Ni{sub 52}Mn{sub 23}Ga{sub 25} single crystal has been studied by temperature cycles under an applied magnetic field and additionally by magnetic-field cycles at a constant temperature in the martensitic phase. All samples analyzed in this work show power law behavior in the acoustic emission features amplitude, energy, and duration, which indicates scale-free behavior. The access to these power law spectra allows an investigation of energy barriers separating the metastable states, which give rise to avalanche transition dynamics. By performing rate-dependent experiments the importance of thermal fluctuations and the impact of martensite respectively twin stabilization processes have been examined. In the case of the Ni{sub 52}Mn{sub 23}Ga{sub 25} sample, the magnetic-field-induced variant rearrangement at slow field cycles leads to stronger signals than the rearrangement at quick cycles. This behavior can be explained by twin stabilization processes, which are accompanied by a reduction of the twin boundary mobility. For Ni{sub 63}Al{sub 37}, the combination of relevant thermal fluctuations, different involved time scales, and a high degree of

  2. Integrating continuous stocks and flows into state-and-transition simulation models of landscape change

    Science.gov (United States)

    Daniel, Colin J.; Sleeter, Benjamin M.; Frid, Leonardo; Fortin, Marie-Josée

    2018-01-01

    State-and-transition simulation models (STSMs) provide a general framework for forecasting landscape dynamics, including projections of both vegetation and land-use/land-cover (LULC) change. The STSM method divides a landscape into spatially-referenced cells and then simulates the state of each cell forward in time, as a discrete-time stochastic process using a Monte Carlo approach, in response to any number of possible transitions. A current limitation of the STSM method, however, is that all of the state variables must be discrete.Here we present a new approach for extending a STSM, in order to account for continuous state variables, called a state-and-transition simulation model with stocks and flows (STSM-SF). The STSM-SF method allows for any number of continuous stocks to be defined for every spatial cell in the STSM, along with a suite of continuous flows specifying the rates at which stock levels change over time. The change in the level of each stock is then simulated forward in time, for each spatial cell, as a discrete-time stochastic process. The method differs from the traditional systems dynamics approach to stock-flow modelling in that the stocks and flows can be spatially-explicit, and the flows can be expressed as a function of the STSM states and transitions.We demonstrate the STSM-SF method by integrating a spatially-explicit carbon (C) budget model with a STSM of LULC change for the state of Hawai'i, USA. In this example, continuous stocks are pools of terrestrial C, while the flows are the possible fluxes of C between these pools. Importantly, several of these C fluxes are triggered by corresponding LULC transitions in the STSM. Model outputs include changes in the spatial and temporal distribution of C pools and fluxes across the landscape in response to projected future changes in LULC over the next 50 years.The new STSM-SF method allows both discrete and continuous state variables to be integrated into a STSM, including interactions between

  3. Integrating continuous stocks and flows into state-and-transition simulation models of landscape change

    Science.gov (United States)

    Daniel, Colin J.; Sleeter, Benjamin M.; Frid, Leonardo; Fortin, Marie-Josée

    2017-01-01

    State-and-transition simulation models (STSMs) provide a general framework for forecasting landscape dynamics, including projections of both vegetation and land-use/land-cover (LULC) change. The STSM method divides a landscape into spatially-referenced cells and then simulates the state of each cell forward in time, as a discrete-time stochastic process using a Monte Carlo approach, in response to any number of possible transitions. A current limitation of the STSM method, however, is that all of the state variables must be discrete.Here we present a new approach for extending a STSM, in order to account for continuous state variables, called a state-and-transition simulation model with stocks and flows (STSM-SF). The STSM-SF method allows for any number of continuous stocks to be defined for every spatial cell in the STSM, along with a suite of continuous flows specifying the rates at which stock levels change over time. The change in the level of each stock is then simulated forward in time, for each spatial cell, as a discrete-time stochastic process. The method differs from the traditional systems dynamics approach to stock-flow modelling in that the stocks and flows can be spatially-explicit, and the flows can be expressed as a function of the STSM states and transitions.We demonstrate the STSM-SF method by integrating a spatially-explicit carbon (C) budget model with a STSM of LULC change for the state of Hawai'i, USA. In this example, continuous stocks are pools of terrestrial C, while the flows are the possible fluxes of C between these pools. Importantly, several of these C fluxes are triggered by corresponding LULC transitions in the STSM. Model outputs include changes in the spatial and temporal distribution of C pools and fluxes across the landscape in response to projected future changes in LULC over the next 50 years.The new STSM-SF method allows both discrete and continuous state variables to be integrated into a STSM, including interactions between

  4. Stochastic transitions between neural states in taste processing and decision-making.

    Science.gov (United States)

    Miller, Paul; Katz, Donald B

    2010-02-17

    Noise, which is ubiquitous in the nervous system, causes trial-to-trial variability in the neural responses to stimuli. This neural variability is in turn a likely source of behavioral variability. Using Hidden Markov modeling, a method of analysis that can make use of such trial-to-trial response variability, we have uncovered sequences of discrete states of neural activity in gustatory cortex during taste processing. Here, we advance our understanding of these patterns in two ways. First, we reproduce the experimental findings in a formal model, describing a network that evinces sharp transitions between discrete states that are deterministically stable given sufficient noise in the network; as in the empirical data, the transitions occur at variable times across trials, but the stimulus-specific sequence is itself reliable. Second, we demonstrate that such noise-induced transitions between discrete states can be computationally advantageous in a reduced, decision-making network. The reduced network produces binary outputs, which represent classification of ingested substances as palatable or nonpalatable, and the corresponding behavioral responses of "spit" or "swallow". We evaluate the performance of the network by measuring how reliably its outputs follow small biases in the strengths of its inputs. We compare two modes of operation: deterministic integration ("ramping") versus stochastic decision-making ("jumping"), the latter of which relies on state-to-state transitions. We find that the stochastic mode of operation can be optimal under typical levels of internal noise and that, within this mode, addition of random noise to each input can improve optimal performance when decisions must be made in limited time.

  5. Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

    Science.gov (United States)

    Moynihan, Glenn; Sanvito, Stefano; O'Regan, David D.

    2017-12-01

    We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk α-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young’s modulus Y; shear modulus G; bulk modulus B ; and Poisson ratio ν and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to 106 m {{\\text{s}}-1} and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

  6. Lithospheric structure of the southwestern United States

    Science.gov (United States)

    Al-Douri, Raed

    This dissertation investigates the crustal structure in the southwestern United States using different geophysical techniques. Surface wave analysis of paths in the SBR, CP, RGR, SRM and GP were conducted. The Moho of TUC-EPT path in the SBR is estimated at 30 km with upper mantle velocity of 7.85 km/sec. The Moho for the TUC-ALQ path is estimated between 29-34 km with upper mantle velocity of 4.2 km/sec. This path passes through SBR, CP and RGR. The Moho for the GOL-ALQ path in the SRM and RGR is estimated between 40-45 km with upper mantle velocity of 7.9 km/sec. The Moho for ALQ-EPT path in the RGR is estimated between 32-37 km/sec showing thinning in crust toward the south. Crustal structure between EPT-JCT shows a gradual increase in velocity over the crust with the Moho estimated at 39-44 km depth, reflecting mostly the stable craton of the GP. The path between ALQ-LUB shows higher velocities in the lower crust of 4.0 km/sec with the Moho estimated at 37-42 km depth which is similar to EPT-JCT, showing the more stable craton of the GP. Shear wave velocities for the GOL-DAL-LUB path derived from the inversion are 3.2 km/sec for the upper crust (17 km thick), 3.9 km/sec for the lower crust (25 km thick), and 4.1 km/sec for the uppermost mantle. Crustal structure for the path LUB-GOL-RCD path derived from the inversion shows a gradual increase of velocity with the Moho estimated at a depth of 42-47 km. Receiver function analysis was conducted for the Lajitas seismic station for all three back azimuths, NW, SE and SW. Moho depth is estimated at 34-36 km with shear wave velocities of 4.2 km/sec in the uppermost mantle for all back azimuths. These results suggest that the RGR extends south, but its effect is minimized compared to the El Paso area. Receiver function results from the ANMO seismic station for all three back azimuths SW, SE and NW show the Moho at a depth of 36 km. Analysis of three seismic lines in southern New Mexico show a Moho depth of 30-32 km

  7. Bifurcation structure and noise assisted transitions in the Pleistocene glacial cycles

    DEFF Research Database (Denmark)

    Ditlevsen, Peter

    2009-01-01

    history. It indicates the dynamical origin of the mid-Pleistocene transition from the "41 ka world'' to the "100 ka world.'' The dominant forcing in the latter is still the 41 ka obliquity cycle, but the bifurcation structure of the climate system is changed. The model suggests that transitions between...... to account for the glacial cycles. Here an empirical model of the nonlinear response is presented. From the model it is possible to assess the role of stochastic noise in comparison to the deterministic orbital forcing of the ice ages. The model is based on the bifurcation structure derived from the climate...

  8. Data Structure Analysis to Represent Basic Models of Finite State Automation

    Directory of Open Access Journals (Sweden)

    V. V. Gurenko

    2015-01-01

    Full Text Available Complex system engineering based on the automaton models requires a reasoned data structure selection to implement them. The problem of automaton representation and data structure selection to be used in it has been understudied. Arbitrary data structure selection for automaton model software implementation leads to unnecessary computational burden and reduces the developed system efficiency. This article proposes an approach to the reasoned selection of data structures to represent finite algoristic automaton basic models and gives practical considerations based on it.Static and dynamic data structures are proposed for three main ways to assign Mealy and Moore automatons: a transition table, a matrix of coupling and a transition graph. A thirddimensional array, a rectangular matrix and a matrix of lists are the static structures. Dynamic structures are list-oriented structures: two-level and three-level Ayliff vectors and a multi-linked list. These structures allow us to store all required information about finite state automaton model components - characteristic set cardinalities and data of transition and output functions.A criterion system is proposed for data structure comparative evaluation in virtue of algorithmic features of automata theory problems. The criteria focused on capacitive and time computational complexity of operations performed in tasks such as equivalent automaton conversions, proving of automaton equivalence and isomorphism, and automaton minimization.A data structure comparative analysis based on the criterion system has done for both static and dynamic type. The analysis showed advantages of the third-dimensional array, matrix and two-level Ayliff vector. These are structures that assign automaton by transition table. For these structures an experiment was done to measure the execution time of automation operations included in criterion system.The analysis of experiment results showed that a dynamic structure - two

  9. Relationship of Topology, Multiscale Phase Synchronization, and State Transitions in Human Brain Networks

    Directory of Open Access Journals (Sweden)

    Minkyung Kim

    2017-06-01

    Full Text Available How the brain reconstitutes consciousness and cognition after a major perturbation like general anesthesia is an important question with significant neuroscientific and clinical implications. Recent empirical studies in animals and humans suggest that the recovery of consciousness after anesthesia is not random but ordered. Emergence patterns have been classified as progressive and abrupt transitions from anesthesia to consciousness, with associated differences in duration and electroencephalogram (EEG properties. We hypothesized that the progressive and abrupt emergence patterns from the unconscious state are associated with, respectively, continuous and discontinuous synchronization transitions in functional brain networks. The discontinuous transition is explainable with the concept of explosive synchronization, which has been studied almost exclusively in network science. We used the Kuramato model, a simple oscillatory network model, to simulate progressive and abrupt transitions in anatomical human brain networks acquired from diffusion tensor imaging (DTI of 82 brain regions. To facilitate explosive synchronization, distinct frequencies for hub nodes with a large frequency disassortativity (i.e., higher frequency nodes linking with lower frequency nodes, or vice versa were applied to the brain network. In this simulation study, we demonstrated that both progressive and abrupt transitions follow distinct synchronization processes at the individual node, cluster, and global network levels. The characteristic synchronization patterns of brain regions that are “progressive and earlier” or “abrupt but delayed” account for previously reported behavioral responses of gradual and abrupt emergence from the unconscious state. The characteristic network synchronization processes observed at different scales provide new insights into how regional brain functions are reconstituted during progressive and abrupt emergence from the unconscious

  10. Better Transitions for Troops: An Application of Schlossberg's Transition Framework to Analyses of Barriers and Institutional Support Structures for Student Veterans

    Science.gov (United States)

    Griffin, Kimberly A.; Gilbert, Claire K.

    2015-01-01

    Scholssberg's transition theory is used to frame qualitative analysis of narratives from veterans, administrators, and student affairs professionals, examining whether and how institutions can influence veterans' transitions to higher education. Findings suggest how institutional structures assist students in developing navigational…

  11. 'Vanishing' structural effects of temperature in polymer glasses close to the glass-transition temperature

    International Nuclear Information System (INIS)

    Shantarovich, V.P.; Suzuki, T.; Ito, Y.; Yu, R.S.; Kondo, K.; Yampolskii, Yu. P.; Alentiev, A.Yu.

    2007-01-01

    Positron annihilation lifetime (PAL) measurements were used for observation of structural effects of temperature in polystyrene (PS), super-cross-linked polystyrene networks (CPS), and in polyimides (PI) below and in the vicinity of glass-transition temperature T g . 'Vanishing' of these structural effects in the repeating cycles of the temperature controlled PAL experiments due to the slow relaxation processes in different conditions and details of chemical structure is demonstrated. Obtained results illustrate complex, dependent on thermal history, inhomogeneous character of the glass structure. In fact, structure of some polymer glasses is changing continuously. Calculations of the number density of free volume holes in these conditions are discussed

  12. Structural phase transition of TmGa2 at high pressure

    International Nuclear Information System (INIS)

    Schwarz, U.; Braeuninger, S.; Grin, Yu.; Syassen, K.

    1996-01-01

    We have investigated the structural properties of the intermetallic compound TmGa 2 under hydrostatic pressures up to 45 GPa by means of X-ray powder diffraction in diamond anvil cells. The orthorhombic low-pressure modification of the KHg 2 (CeCu 2 ) type undergoes a structural phase transition at 21(3) GPa into a high-pressure modification of the AlB 2 structure type. TB-LMTO-ASA calculations and use of the electron localization function confirm that the structural change from a three-dimensional gallium network to a layered structure is associated with a transition from a tetrahedral homonuclear gallium network to a trigonal planar one. (orig.)

  13. Study of radicals, clusters and transition state species by anion photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Arnold, D.W.

    1994-08-01

    Free radicals, elemental and van der Waals clusters and transition state species for bimolecular chemical reactions are investigated using anion photoelectron spectroscopy. Several low-lying electronic states of ozone have been identified via photoelectron spectroscopy of O 3 - . A characterization of these states is important to models for atmospheric ozone reaction kinetics. The fluoroformyloxyl radical, FCO 2 , has been investigated, providing vibrational frequencies and energies for two electronic states. The technique has also been employed to make the first direct observation and characterization of the NNO 2 molecule. Several electronic states are observed for this species which is believed to play a role as a reactive intermediate in the N + NO 2 reaction. The experimental results for all three of these radicals are supplemented by ab initio investigations of their molecular properties. The clusters investigations include studies of elemental carbon clusters (C 2 - - C 11 - ), and van der Waals clusters (X - (CO 2 ) n , X = I, Br, Cl; n ≤ 13 and I - (N 2 O) n=1--11 ). Primarily linear clusters are observed for the smaller carbon clusters, while the spectra of the larger clusters contain contribution from cyclic anion photodetachment. Very interesting ion-solvent interactions are observed in the X - (CO 2 )n clusters. The transition state regions for several bimolecular chemical reactions have also been investigated by photodetachment of a negative ion precursor possessing a geometry similar to that of the transition state species. These spectra show features which are assigned to motions of the unstable neutral complex existing between reactants and products

  14. Study of radicals, clusters and transition state species by anion photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, Don Wesley [Univ. of California, Berkeley, CA (United States)

    1994-08-01

    Free radicals, elemental and van der Waals clusters and transition state species for bimolecular chemical reactions are investigated using anion photoelectron spectroscopy. Several low-lying electronic states of ozone have been identified via photoelectron spectroscopy of O3-. A characterization of these states is important to models for atmospheric ozone reaction kinetics. The fluoroformyloxyl radical, FCO2, has been investigated, providing vibrational frequencies and energies for two electronic states. The technique has also been employed to make the first direct observation and characterization of the NNO2 molecule. Several electronic states are observed for this species which is believed to play a role as a reactive intermediate in the N + NO2 reaction. The experimental results for all three of these radicals are supplemented by ab initio investigations of their molecular properties. The clusters investigations include studies of elemental carbon clusters (C2- - C11-), and van der Waals clusters (X-(CO2)n, X = I, Br, Cl; n {le} 13 and I- (N2O)n=1--11). Primarily linear clusters are observed for the smaller carbon clusters, while the spectra of the larger clusters contain contribution from cyclic anion photodetachment. Very interesting ion-solvent interactions are observed in the X-(CO2)n clusters. The transition state regions for several bimolecular chemical reactions have also been investigated by photodetachment of a negative ion precursor possessing a geometry similar to that of the transition state species. These spectra show features which are assigned to motions of the unstable neutral complex existing between reactants and products.

  15. Pressure controlled transition into a self-induced topological superconducting surface state

    KAUST Repository

    Zhu, Zhiyong

    2014-02-07

    Ab-initio calculations show a pressure induced trivial-nontrivial-trivial topological phase transition in the normal state of 1T-TiSe2. The pressure range in which the nontrivial phase emerges overlaps with that of the superconducting ground state. Thus, topological superconductivity can be induced in protected surface states by the proximity effect of superconducting bulk states. This kind of self-induced topological surface superconductivity is promising for a realization of Majorana fermions due to the absence of lattice and chemical potential mismatches. For appropriate electron doping, the formation of the topological superconducting surface state in 1T-TiSe 2 becomes accessible to experiments as it can be controlled by pressure.

  16. Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

    Science.gov (United States)

    Zheng, Jingjing; Frisch, Michael J

    2017-12-12

    An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is properly constructed by using the previously calculated information (energies, gradients, and Hessians/updated Hessians), and Hessians of the two latest geometries are updated in an iterative manner. The optimized minimum or transition structure on the interpolated surface is used for the starting geometry of the next geometry optimization step. The cost of searching the minimum or transition structure on the interpolated surface and iteratively updating Hessians is usually negligible compared with most electronic structure single gradient calculations. These interpolated potential energy surfaces are often better representations of the true potential energy surface in a broader range than a local quadratic approximation that is usually used in most geometry optimization algorithms. Tests on a series of large and floppy molecules and transition structures both in gas phase and in solutions show that the new algorithm can significantly improve the optimization efficiency by using the iteratively updated Hessians and optimizations on interpolated surfaces.

  17. Structural response in FeCl2 (iron chloride) to pressure-induced electro-magnetic transitions

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, R D [Los Alamos National Laboratory; Rozenberg, G Kh [TEL AVIV UNIV; Pasternak, M P [TEL AVIV UNIV; Gorodetsky, P [TEL AVIV UNIV; Xu, W M [TEL AVIV UNIV; Dubrovinsky, L S [UNIV OF BAYREUTH; Le Bihan, T L [FRANCE

    2009-01-01

    High pressure (HP) synchrotron x-ray diffraction studies were carried out in FeCl{sub 2} together with resistivity (R) studies, at various temperatures and pressures to 65 GPa using diamond anvil cells. This work follows a previous HP {sup 57}Fe Mossbauer study in which two pressure-induced (PI) electronic transitions were found interpreted as: (i) quenching of the orbital-term contribution to the hyperfine field concurring with a tilting of the magnetic moment by 55 degrees and (ii) collapse of the magnetism concurring with a sharp decrease of the isomer shift (IS). The R(P,T) studies affirm that the cause the collapse of the magnetism is a PI p-d correlation breakdown, leading to an insulator-metal transition at {approx}45 GPa and is not due to a spi-Ir,crossover (S=2 {yields} S=0). The structure response to the pressure evolution of the two electronic phase transitions starting at low pressures (LP), through an intermediate phase (IP) 30-57 GPa, and culminating in a high-pressure phase (HP), P >32 GPa, can clearly be quantified. The IP-HP phases coexist through the 32-57 GPa range in which the HP abundance increases monotonically at the expense of the IP phase. At the LP-IP interface no volume change is detected, yet the c-axis increases and the a-axis shrinks by 0.21 Angstroms and 0.13 Angstroms, respectively. The fit of the equation of state of the combined LP-IP phases yields a bulk modulus K{sub 0} = 35.3(1.8) GPa. The intralayer CI-CI distances increases, but no change is observed in Fe-CI bond-length nor are there substantial changes in the interlayer spacing. The pressure-induced electronic IP-HP transition leads to a first-order structural phase transition characterized by a decrease in Fe-CI bond length and an abrupt drop in V(P) by {approx}3.5% accompanying the correlation breakdown. In this transition no symmetry change is detected,and the XRD data could be satisfactorily fitted with the CdI{sub 2} structure. The bulk modulus of the HP phase is

  18. Heat capacity for systems with excited-state quantum phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Cejnar, Pavel; Stránský, Pavel, E-mail: stransky@ipnp.troja.mff.cuni.cz

    2017-03-18

    Heat capacities of model systems with finite numbers of effective degrees of freedom are evaluated using canonical and microcanonical thermodynamics. Discrepancies between both approaches, which are observed even in the infinite-size limit, are particularly large in systems that exhibit an excited-state quantum phase transition. The corresponding irregularity of the spectrum generates a singularity in the microcanonical heat capacity and affects smoothly the canonical heat capacity. - Highlights: • Thermodynamics of systems with excited-state quantum phase transitions • ESQPT-generated singularities of the microcanonical heat capacity • Non-monotonous dependences of the canonical heat capacity • Discord between canonical and microcanonical pictures in the infinite-size limit.

  19. Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

    DEFF Research Database (Denmark)

    Stegelmann, Carsten; Andreasen, Anders; Campbell, Charles T.

    2009-01-01

    recently introduced, via the “degree of rate control” of elementary steps. By extending that idea, we argue that even more useful than identifying the rate-determining step is identifying the rate-controlling transition states and the rate-controlling intermediates. These identify a few distinct chemical...... electronic or steric control on the relative energies of the key species. Since these key species are the ones whose relative energies most strongly influence the net reaction rate, they also identify the species whose energetics must be most accurately measured or calculated to achieve an accurate kinetic...... model for any reaction mechanism. Thus, it is very important to identify these rate-controlling transition states and rate-controlling intermediates for both applied and basic research. Here, we present a method for doing that....

  20. COLLISION STRENGTHS AND EFFECTIVE COLLISION STRENGTHS FOR TRANSITIONS WITHIN THE GROUND-STATE CONFIGURATION OF S III

    Energy Technology Data Exchange (ETDEWEB)

    Hudson, C. E.; Ramsbottom, C. A.; Scott, M. P., E-mail: c.hudson@qub.ac.uk, E-mail: c.ramsbottom@qub.ac.uk, E-mail: p.scott@qub.ac.uk [Department of Applied Maths and Theoretical Physics, The Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

    2012-05-01

    We have carried out a 29-state R-matrix calculation in order to calculate collision strengths and effective collision strengths for the electron impact excitation of S III. The recently developed parallel RMATRX II suite of codes have been used, which perform the calculation in intermediate coupling. Collision strengths have been generated over an electron energy range of 0-12 Ryd, and effective collision strength data have been calculated from these at electron temperatures in the range 1000-100,000 K. Results are here presented for the fine-structure transitions between the ground-state configurations of 3s {sup 2}3p {sup 23} P{sub 0,1,2}, {sup 1}D{sub 2}, and {sup 1} S{sub 0}, and the values given resolve a discrepancy between two previous R-matrix calculations.

  1. HEME-HEME COMUNICATION DURING THE ALKALINE INDUCED STRUCTURAL TRANSITION IN CYTOCROME C OXIDASE

    Science.gov (United States)

    Ji, Hong; Rousseau, Denis L.; Yeh, Syun-Ru

    2009-01-01

    Alkaline induced conformational changes at pH 12.0 in the oxidized as well as the reduced state of cytochrome c oxidase have been systematically studied with time-resolved optical absorption and resonance Raman spectroscopies. In the reduced state, the heme a3 first converts from the native five-coordinate configuration to a six-coordinate bis-histidine intermediate as a result of the coordination of one of the CuB ligands, H290 or H291, to the heme iron. The coordination state change in the heme a3 causes the alteration in the microenvironment of the formyl group of the heme a3 and the disruption of the H-bond between R38 and the formyl group of the heme a. This structural transition, which occurs within 1 minute following the initiation of the pH jump, is followed by a slower reaction, in which Schiff base linkages are formed between the formyl groups of the two hemes and their nearby amino acid residues, presumably R38 and R302 for the heme a and a3, respectively. In the oxidized enzyme, a similar Schiff base modification on heme a and a3 was observed but it is triggered by the coordination of the H290 or H291 to heme a3 followed by the breakage of the native proximal H378-iron and H376-iron bonds in heme a and a3, respectively. In both oxidation states, the synchronous formation of the Schiff base linkages in heme a and a3 relies on the structural communication between the two hemes via the H-bonding network involving R438 and R439 and the propionate groups of the two hemes as well as the helix X housing the two proximal ligands, H378 and H376, of the hemes. The heme-heme communication mechanism revealed in this work may be important in controlling the coupling of the oxygen and redox chemistry in the heme sites to proton pumping during the enzymatic turnover of CcO. PMID:18187199

  2. A Study to Identify the Transitional Training Needs for United States Army Medical Residents

    Science.gov (United States)

    1988-07-29

    of no current effort tinder way to ascertain the transitional training needs for members of this most vital segment of the health care team. The goal...leadership development, office communi-ations, professional and legal obligations, Rawls 8 and practice marketing . Because these newly trained physicians...specialty. It is felt, though, that insufficient data were obtained on which to state such inferences. It is conceivable that psychographic

  3. Chapter 5: Application of state-and-transition models to evaluate wildlife habitat

    Science.gov (United States)

    Anita T. Morzillo; Pamela Comeleo; Blair Csuti; Stephanie Lee

    2014-01-01

    Wildlife habitat analysis often is a central focus of natural resources management and policy. State-and-transition models (STMs) allow for simulation of landscape level ecological processes, and for managers to test “what if” scenarios of how those processes may affect wildlife habitat. This chapter describes the methods used to link STM output to wildlife habitat to...

  4. Stereoselective synthesis of phosphoramidate alpha(2-6)sialyltransferase transition-state analogue inhibitors.

    Science.gov (United States)

    Skropeta, Danielle; Schwörer, Ralf; Schmidt, Richard R

    2003-10-06

    The asymmetric synthesis of novel, potent phosphoramidate alpha(2-6)sialyltransferase transition-state analogue inhibitors such as (R)-9 (K(i)=68 microM) is described, via condensation of cytidine phosphitamide 6 with key chiral, non-racemic alpha-aminophosphonates, prepared in >98% ee by Mitsunobu azidation followed by Staudinger reduction of the corresponding chiral, non-racemic alpha-hydroxyphosphonates.

  5. Transition State Theory for solvated reactions beyond recrossing-free dividing surfaces

    OpenAIRE

    Revuelta, F.; Bartsch, Thomas; Garcia-Muller, P. L.; Hernandez, Rigoberto; Benito, R. M.; Borondo, F.

    2016-01-01

    The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in systems with non--Markovian friction. However, a more direct approach to rate calculation is based on invariant manifolds and avoids the use of a dividing surface altogether, Using that method we obtain an explicit expression for the rate of crossing an anharmo...

  6. Effect of the fcc-hcp martensitic transition on the equation of state of solid krypton up to 140 GPa

    Science.gov (United States)

    Rosa, A. D.; Garbarino, G.; Briggs, R.; Svitlyk, V.; Morard, G.; Bouhifd, M. A.; Jacobs, J.; Irifune, T.; Mathon, O.; Pascarelli, S.

    2018-03-01

    Solid krypton (Kr) undergoes a pressure-induced martensitic phase transition from a face-centered cubic (fcc) to a hexagonal close-packed (hcp) structure. These two phases coexist in a very wide pressure domain inducing important modifications of the bulk properties of the resulting mixed phase system. Here, we report a detailed in situ x-ray diffraction and absorption study of the influence of the fcc-hcp phase transition on the compression behavior of solid krypton in an extended pressure domain up to 140 GPa. The onset of the hcp-fcc transformation was observed in this study at around 2.7 GPa and the coexistence of these two phases up to 140 GPa, the maximum investigated pressure. The appearance of the hcp phase is also evidenced by the pressure-induced broadening and splitting of the first peak in the XANES spectra. We demonstrate that the transition is driven by a continuous nucleation and intergrowth of nanometric hcp stacking faults that evolve in the fcc phase. These hcp stacking faults are unaffected by high-temperature annealing, suggesting that plastic deformation is not at their origin. The apparent small Gibbs free-energy differences between the two structures that decrease upon compression may explain the nucleation of hcp stacking faults and the large coexistence domain of fcc and hcp krypton. We observe a clear anomaly in the equation of state of the fcc solid at ˜20 GPa when the proportion of the hcp form reaches ˜20 % . We demonstrate that this anomaly is related to the difference in stiffness between the fcc and hcp phases and propose two distinct equation of states for the low and high-pressure regimes.

  7. Fluorescence excitation involving multiple electron transition states of N{sub 2} and CO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wu, C.Y.R.; Chen, F.Z.; Hung, T.; Judge, D.L. [Univ. of Southern California, Los Angeles, CA (United States)

    1997-04-01

    The electronic states and electronic structures of N{sub 2} and CO{sub 2} in the 8-50 eV energy region have been studied extensively both experimentally and theoretically. In the energy region higher than 25 eV there exists many electronic states including multiple electron transition (MET) states which are responsible for producing most of the dissociative photoionization products. The electronic states at energies higher than 50 eV have been mainly determined by Auger spectroscopy, double charge transfer, photofragment spectroscopy and ion-ion coincidence spectroscopy. The absorption and ionization spectra of these molecules at energies higher than 50 eV mainly show a monotonic decrease in cross section values and exhibit structureless features. The decay channels of MET and Rydberg (or superexcited) states include autoionization, ionization, dissociative ionization, predissociation, and dissociation while those of single ion and multiple ion states may involve predissociation. and dissociation processes. The study of fluorescence specifically probes electronically excited species resulting from the above-mentioned decay channels and provides information for understanding the competition among these channels.

  8. Afghanistan's Post-Taliban Transition: The State of State-Building After War

    National Research Council Canada - National Science Library

    Johnson, Thomas H

    2006-01-01

    ...: will it be stability and democracy, or a return to its chaotic and turbulent past? On the one hand, after decades of fighting, this volatile state has witnessed watershed elections and important infrastructure rebuilding...

  9. Role of striction at magnetic and structural transitions in iron pnictides

    Science.gov (United States)

    Barzykin, Victor; Gor'Kov, Lev P.

    2009-04-01

    We discuss the role of striction in the intertwined magnetic and structural phase transitions in the underdoped iron pnictides. The magnetoelastic coupling to acoustic modes is then derived and estimated in framework of the multiband spectrum for itinerant electrons with nesting features. We argue that the first-order character of the magnetoelastic phase transition originates from the lattice instabilities near the onset of spin-density wave order introducing, thus, a shear acoustic mode as another order parameter. Taking nonharmonic terms in the lattice energy into account may explain the splitting of the structural and magnetic transitions in some oxypnictides. Fluctuations of the magnetic order parameter show up in the precursory temperature dependence of the elastic moduli.

  10. Influence of the inert and active ion bombardment on structure of the transition metal thin films

    CERN Document Server

    Blazhevich, S; Martynov, I; Neklyudov, I

    2002-01-01

    The results of the experimental research of the inert (He, Ne, Ar, Kr, Xe) and active (O, N) ion impact on the transition metal structure are presented. Thin high-purity (99.999 at.%) films of nickel, chrome and iron were used in the experiment. The bombardment was realized under room temperature at high vacuum (P<1x10 sup - sup 7 Pa) by a separated ion beam of 10-10 sup 3 keV. As a main result of the experiment, the full absence of crystal matrix changes was ascertained for all the transition metals irradiated by inert gas ions. The chemical nature of the crystal structure changes observed in transition metals being under active ion bombardment was found out too.

  11. Electronic Structure and Oxidation State Changes in the Mn (4) Ca Cluster of Photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Yano, J.; Pushkar, Y.; Messinger, J.; Bergmann, U.; Glatzel, P.; Yachandra, V.K.; /SLAC

    2012-08-17

    Oxygen-evolving complex (Mn{sub 4}Ca cluster) of Photosystem II cycles through five intermediate states (S{sub i}-states, i = 0-4) before a molecule of dioxygen is released. During the S-state transitions, electrons are extracted from the OEC, either from Mn or alternatively from a Mn ligand. The oxidation state of Mn is widely accepted as Mn{sub 4}(III{sub 2},IV{sub 2}) and Mn{sub 4}(III,IV{sub 3}) for S{sub 1} and S{sub 2} states, while it is still controversial for the S{sub 0} and S{sub 3} states. We used resonant inelastic X-ray scattering (RIXS) to study the electronic structure of Mn{sub 4}Ca complex in the OEC. The RIXS data yield two-dimensional plots that provide a significant advantage by obtaining both K-edge pre-edge and L-edge-like spectra (metal spin state) simultaneously. We have collected data from PSII samples in the each of the S-states and compared them with data from various inorganic Mn complexes. The spectral changes in the Mn 1s2p{sub 3/2} RIXS spectra between the S-states were compared to those of the oxides of Mn and coordination complexes. The results indicate strong covalency for the electronic configuration in the OEC, and we conclude that the electron is transferred from a strongly delocalized orbital, compared to those in Mn oxides or coordination complexes. The magnitude for the S{sub 0} to S{sub 1}, and S{sub 1} to S{sub 2} transitions is twice as large as that during the S{sub 2} to S{sub 3} transition, indicating that the electron for this transition is extracted from a highly delocalized orbital with little change in charge density at the Mn atoms.

  12. Effect of superconductivity on the cubic to tetragonal structural transition due to a two-fold degenerate electronic band

    International Nuclear Information System (INIS)

    Ghatak, S.K.; Khanra, B.C.; Ray, D.K.

    1978-01-01

    The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)

  13. Vison states and confinement transitions of Z2 spin liquids on the kagome lattice

    Science.gov (United States)

    Huh, Yejin; Punk, Matthias; Sachdev, Subir

    2011-09-01

    We present a projective symmetry group (PSG) analysis of the spinless excitations of Z2 spin liquids on the kagome lattice. In the simplest case, vortices carrying Z2 magnetic flux (“visons”) are shown to transform under the 48 element group GL(2,Z3). Alternative exchange couplings can also lead to a second case with visons transforming under 288-element group GL(2,Z3)×D3. We study the quantum phase transition in which visons condense into confining states with valence bond solid order. The critical field theories and confining states are classified using the vison PSGs.

  14. Increased Firing Irregularity as an Emergent Property of Neural-State Transition in Monkey Prefrontal Cortex

    Science.gov (United States)

    Sakamoto, Kazuhiro; Katori, Yuichi; Saito, Naohiro; Yoshida, Shun; Aihara, Kazuyuki; Mushiake, Hajime

    2013-01-01

    Flexible behaviors are organized by complex neural networks in the prefrontal cortex. Recent studies have suggested that such networks exhibit multiple dynamical states, and can switch rapidly from one state to another. In many complex systems such as the brain, the early-warning signals that may predict whether a critical threshold for state transitions is approaching are extremely difficult to detect. We hypothesized that increases in firing irregularity are a crucial measure for predicting state transitions in the underlying neuronal circuits of the prefrontal cortex. We used both experimental and theoretical approaches to test this hypothesis. Experimentally, we analyzed activities of neurons in the prefrontal cortex while monkeys performed a maze task that required them to perform actions to reach a goal. We observed increased firing irregularity before the activity changed to encode goal-to-action information. Theoretically, we constructed theoretical generic neural networks and demonstrated that changes in neuronal gain on functional connectivity resulted in a loss of stability and an altered state of the networks, accompanied by increased firing irregularity. These results suggest that assessing the temporal pattern of neuronal fluctuations provides important clues regarding the state stability of the prefrontal network. We also introduce a novel scheme that the prefrontal cortex functions in a metastable state near the critical point of bifurcation. According to this scheme, firing irregularity in the prefrontal cortex indicates that the system is about to change its state and the flow of information in a flexible manner, which is essential for executive functions. This metastable and/or critical dynamical state of the prefrontal cortex may account for distractibility and loss of flexibility in the prefrontal cortex in major mental illnesses such as schizophrenia. PMID:24349020

  15. Electronic structure and high pressure phase transition in LaSb and CeSb

    International Nuclear Information System (INIS)

    Mathi Jaya, S.; Sanyal, S.P.

    1992-09-01

    The electronic structure and high pressure structural phase transition in cerium and lanthanum antimonides have been investigated using the tight binding LMTO method. The calculation of total energy reveals that the simple tetragonal structure is found to be stable at high pressures for both the compounds. In the case of LaSb, the calculated value of the equilibrium cell volume and the cell volume at which phase transition occurs are found to have a fairly good agreement with the experimental results. However, in the case of CeSb, the agreement is not as good as in LaSb. We also predicted the most favoured c/a value in the high pressure phase (simple tetragonal) for these compounds. Further we present the calculated results on the electronic structure of these systems at the equilibrium as well as at the reduced cell volumes. (author). 8 refs, 11 figs, 1 tab

  16. Liquid-liquid phase transition and structure inheritance in carbon films

    Science.gov (United States)

    He, Yezeng; Li, Hui; Jiang, Yanyan; Li, Xiongying; Bian, Xiufang

    2014-01-01

    Molecular dynamics simulations are performed to study the cooling process of quasi-2D liquid carbon. Our results show an obvious liquid-liquid phase transition (LLPT) from the twofold coordinated liquid to the threefold coordinated liquid with the decrease of temperature, followed by a liquid-solid phase transition (LSPT). The LLPT can be regarded as the preparation stage of LSPT. During the cooling process, the chain structures firstly self-assemble into some ring structures and then aggregate into some stable islands which can further connect together to form a complete polycrystalline film. The threefold coordinated structures play an important role in the formation of atomic rings. The inheritance of the threefold coordinated structures provides essential condition to form rings and islands. PMID:24407276

  17. Pressure-induced structure phase transition on Y sub 2 O sub 3

    CERN Document Server

    Ma Yan Ming; Ma Hong An; Pan Yue Wu; Cui Qi Liang; Liu Bing Bing; Cui Tian; Zou Guang Tian; LiuJing

    2002-01-01

    Diamond anvil cell (DAC) is adopted to carry out in situ high pressure measurements for Y sub 2 O sub 3 powder sample in the range from ambient to 23 GPa, by using synchrotron X-ray diffraction method. Two structural phase transitions were observed in the pressure range. At P = 12.8 GPa, Y sub 2 O sub 3 transforms from cubic to monoclinic structure. At P = 21.8 GPa, Y sub 2 O sub 3 transforms from monoclinic to another new phase. However, the crystal structure of the new phase cannot be determined, because the diffraction pattern of the sample disappears. The decompressed sample is monoclinic structure, indicating that the first pressure-induced phase transition is irreversible

  18. Proceedings of the users meeting on structure and phase transition of phospholipid membrane

    Energy Technology Data Exchange (ETDEWEB)

    Hatta, Ichiro [Nagoya Univ. (Japan). School of Engineering; Amemiya, Yoshiyuki [eds.

    1994-06-01

    On the occasion that the persons of three groups that have carried out the research on the structure and the phase transition of phospholipid membranes have carried out the experiment successively, the users meeting was held on November 1, 1993 at National Laboratory for High Energy Physics. Lectures were given on the L{sub {beta}I} structure of DPPC/alcohol system, the self gathering and intermolecular cooperation phenomenon of glycero phospholipid, the phase transition of DEPE/water system, the structure of DMPA/polylysine, the development of X-ray television, the ripple structure of DMPC/cholesterol system and the simultaneous measurement of X-ray diffraction/DSC. To have the chance like this is very meaningful because sufficient discussion can be done among usually busy researchers at the synchrotron radiation experiment facility. (K.I.).

  19. Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries.

    Science.gov (United States)

    Liu, Hanshuo; Bugnet, Matthieu; Tessaro, Matteo Z; Harris, Kristopher J; Dunham, Mark J R; Jiang, Meng; Goward, Gillian R; Botton, Gianluigi A

    2016-10-26

    Layered lithium transition metal oxides are one of the most important types of cathode materials in lithium-ion batteries (LIBs) that possess high capacity and relatively low cost. Nevertheless, these layered cathode materials suffer structural changes during electrochemical cycling that could adversely affect the battery performance. Clear explanations of the cathode degradation process and its initiation, however, are still under debate and not yet fully understood. We herein systematically investigate the chemical evolution and structural transformation of the LiNi x Mn y Co 1-x-y O 2 (NMC) cathode material in order to understand the battery performance deterioration driven by the cathode degradation upon cycling. Using high-resolution electron energy loss spectroscopy (HR-EELS) we clarify the role of transition metals in the charge compensation mechanism, particularly the controversial Ni 2+ (active) and Co 3+ (stable) ions, at different states-of-charge (SOC) under 4.6 V operation voltage. The cathode evolution is studied in detail from the first-charge to long-term cycling using complementary diagnostic tools. With the bulk sensitive 7 Li nuclear magnetic resonance (NMR) measurements, we show that the local ordering of transition metal and Li layers (R3[combining macron]m structure) is well retained in the bulk material upon cycling. In complement to the bulk measurements, we locally probe the valence state distribution of cations and the surface structure of NMC particles using EELS and scanning transmission electron microscopy (STEM). The results reveal that the surface evolution of NMC is initiated in the first-charging step with a surface reduction layer formed at the particle surface. The NMC surface undergoes phase transformation from the layered structure to a poor electronic and ionic conducting transition-metal oxide rock-salt phase (R3[combining macron]m → Fm3[combining macron]m), accompanied by irreversible lithium and oxygen loss. In addition to

  20. Pressure induced structural phase transition in SnS—An ab initio study

    Indian Academy of Sciences (India)

    Unknown

    tural behaviour of SnS by angular dispersive synchrotron powder diffraction up to 38⋅5 GPa and they observed a structural transition from orthorhombic to monoclinic struc- ture around 18⋅15 GPa. The motivation for the present work emerged from the above mentioned experimental work. This is achieved by performing ...

  1. Phase transitions as the origin of large scale structure in the universe

    Science.gov (United States)

    Turok, Neil

    1989-01-01

    A review of the formation of large scale structure through gravitational growth of primordial perturbations is given. This is followed by a discussion of how symmetry breaking phase transitions in the early universe might have produced the required perturbations, in particular through the formation and evolution of a network of cosmic strings.

  2. Theorizing power in transition studies: the role of creativity and novel practices in structural change

    NARCIS (Netherlands)

    Hoffman, J.

    2013-01-01

    An important theoretical challenge for theorizing about power dynamics in societal transitions is the transformation of power itself. In this respect, it is especially puzzling how agency at the level of novel practices can extend beyond the habitual, how it can draw on structures and destructure at

  3. Structures of the Dehydrogenation Products of Methane Activation by 5d Transition Metal Cations

    NARCIS (Netherlands)

    Lapoutre, V.J.F.; Redlich, B.; Meer, A.F.G.; Oomens, J.; Bakker, J.M.; Sweeney, A.; Mookherjee, A.; Armentrout, P.B.

    2013-01-01

    The activation of methane by gas-phase transition metal cations (M+) has been studied extensively, both experimentally and using density functional theory (DFT). Methane is exothermically dehydrogenated by several 5d metal ions to form [M,C,2H](+) and H-2. However, the structure of the

  4. Structures of the dehydrogenation products of methane activation by 5d transition metal cations

    NARCIS (Netherlands)

    Lapoutre, V. J. F.; Redlich, B.; van der Meer, A. F. G.; Oomens, J.; Bakker, J. M.; Sweeney, A.; Mookherjee, A.; Armentrout, P. B.

    2013-01-01

    The activation of methane by gas-phase transition metal cations (M +) has been studied extensively, both experimentally and using density functional theory (DFT). Methane is exothermically dehydrogenated by several 5d metal ions to form [M,C,2H]+ and H2. However, the structure of the dehydrogenation

  5. In situ transmission electron microscopy studies on structural dynamics of transition metal nanoclusters

    NARCIS (Netherlands)

    Vystavel, T.; Koch, S.A.; Palasantzas, G.; Hosson, J.Th.M. De

    The structural stability of transition metal nanoclusters has been scrutinized with in situ transmission electron microscopy as a function of temperature. In particular iron, cobalt, niobium, and molybdenum clusters with diameters around 5 nm have been investigated. During exposure to air, a thin

  6. Effect of hydrostatic and uniaxial pressure on structural and magnetic transitions in TbNiAl

    Czech Academy of Sciences Publication Activity Database

    Kaštil, Jiří; Klicpera, M.; Prchal, J.; Míšek, Martin; Prokleška, J.; Javorský, P.

    2014-01-01

    Roč. 585, Feb (2014), s. 98-102 ISSN 0925-8388 Institutional support: RVO:68378271 Keywords : magnetic ordering * electrical resistivity * hydrostatic pressure * structural transition Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.999, year: 2014

  7. Shear effects on crystallization behaviors and structure transitions of isotactic poly-1-butene

    DEFF Research Database (Denmark)

    Li, Jingqing; Guan, Peipei; Zhang, Yao

    2014-01-01

    Different melt pre-shear conditions were applied to isotactic poly-1-butene (iP-1-B) and the effect on the crystallization behaviors and the crystalline structure transitions of iP-1-B were investigated. The polarized optical microscope observations during isothermal crystallization process...

  8. Structure and floristics of a montane grassland/forest transition, Doma Peaks region, Papua

    NARCIS (Netherlands)

    Gillison, A.N.

    1970-01-01

    A comprehensive study of structure and floristics in a typical montane (2700 m) grassland/forest transition in Papua-New Guinea was made using a destructive technique involving complete removal of all woody species below 10 m, in a single belt transect. By this means the distribution of all

  9. Glassy transition in a disordered model for the RNA secondary structure

    International Nuclear Information System (INIS)

    Pagnani, A.; Parisi, G.; Ricci-Tersenghi, F.

    2000-04-01

    We numerically study a disordered model for the RNA secondary structure and we find that it undergoes a phase transition, with a breaking of the replica symmetry in the low temperature region (like in spin glasses). Our results are based on the exact evaluation of the partition function. (author)

  10. State-and-transition prototype model of riparian vegetation downstream of Glen Canyon Dam, Arizona

    Science.gov (United States)

    Ralston, Barbara E.; Starfield, Anthony M.; Black, Ronald S.; Van Lonkhuyzen, Robert A.

    2014-01-01

    Facing an altered riparian plant community dominated by nonnative species, resource managers are increasingly interested in understanding how to manage and promote healthy riparian habitats in which native species dominate. For regulated rivers, managing flows is one tool resource managers consider to achieve these goals. Among many factors that can influence riparian community composition, hydrology is a primary forcing variable. Frame-based models, used successfully in grassland systems, provide an opportunity for stakeholders concerned with riparian systems to evaluate potential riparian vegetation responses to alternative flows. Frame-based, state-and-transition models of riparian vegetation for reattachment bars, separation bars, and the channel margin found on the Colorado River downstream of Glen Canyon Dam were constructed using information from the literature. Frame-based models can be simple spreadsheet models (created in Microsoft® Excel) or developed further with programming languages (for example, C-sharp). The models described here include seven community states and five dam operations that cause transitions between states. Each model divides operations into growing (April–September) and non-growing seasons (October–March) and incorporates upper and lower bar models, using stage elevation as a division. The inputs (operations) can be used by stakeholders to evaluate flows that may promote dynamic riparian vegetation states, or identify those flow options that may promote less desirable states (for example, Tamarisk [Tamarix sp.] temporarily flooded shrubland). This prototype model, although simple, can still elicit discussion about operational options and vegetation response.

  11. Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2.

    Science.gov (United States)

    Wu, J J; Lin, Jung-Fu; Wang, X C; Liu, Q Q; Zhu, J L; Xiao, Y M; Chow, P; Jin, Changqing

    2013-10-22

    The recent discovery of iron ferropnictide superconductors has received intensive concern in connection with magnetically involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit an antiferromagnetic ordered spin density wave (SDW) state, the magnetic-phase transition is always accompanied by a crystal structural transition, and superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interest in the interplay between magnetism and structure in chemically doped samples, showing crystal structure transitions always precede or coincide with magnetic transition. Pressure-tuned transition, on the other hand, would be more straightforward to superconducting mechanism studies because there are no disorder effects caused by chemical doping; however, remarkably little is known about the interplay in the parent compounds under controlled pressure due to the experimental challenge of in situ measuring both of magnetic and crystal structure evolution at high pressure and low temperatures. Here we show from combined synchrotron Mössbauer and X-ray diffraction at high pressures that the magnetic ordering surprisingly precedes the structural transition at high pressures in the parent compound BaFe2As2, in sharp contrast to the chemical-doping case. The results can be well understood in terms of the spin fluctuations in the emerging nematic phase before the long-range magnetic order that sheds light on understanding how the parent compound evolves from a SDW state to a superconducting phase, a key scientific inquiry of iron-based superconductors.

  12. Structural state diagram of concentrated suspensions of jammed soft particles in oscillatory shear flow

    Science.gov (United States)

    Khabaz, Fardin; Cloitre, Michel; Bonnecaze, Roger T.

    2018-03-01

    In a recent study [Khabaz et al., Phys. Rev. Fluids 2, 093301 (2017), 10.1103/PhysRevFluids.2.093301], we showed that jammed soft particle glasses (SPGs) crystallize and order in steady shear flow. Here we investigate the rheology and microstructures of these suspensions in oscillatory shear flow using particle-dynamics simulations. The microstructures in both types of flows are similar, but their evolutions are very different. In both cases the monodisperse and polydisperse suspensions form crystalline and layered structures, respectively, at high shear rates. The crystals obtained in the oscillatory shear flow show fewer defects compared to those in the steady shear. SPGs remain glassy for maximum oscillatory strains less than about the yield strain of the material. For maximum strains greater than the yield strain, microstructural and rheological transitions occur for SPGs. Polydisperse SPGs rearrange into a layered structure parallel to the flow-vorticity plane for sufficiently high maximum shear rates and maximum strains about 10 times greater than the yield strain. Monodisperse suspensions form a face-centered cubic (FCC) structure when the maximum shear rate is low and hexagonal close-packed (HCP) structure when the maximum shear rate is high. In steady shear, the transition from a glassy state to a layered one for polydisperse suspensions included a significant induction strain before the transformation. In oscillatory shear, the transformation begins to occur immediately and with different microstructural changes. A state diagram for suspensions in large amplitude oscillatory shear flow is found to be in close but not exact agreement with the state diagram for steady shear flow. For more modest amplitudes of around one to five times the yield strain, there is a transition from a glassy structure to FCC and HCP crystals, at low and high frequencies, respectively, for monodisperse suspensions. At moderate frequencies, the transition is from glassy to HCP via

  13. Transition paths of Met-enkephalin from Markov state modeling of a molecular dynamics trajectory.

    Science.gov (United States)

    Banerjee, Rahul; Cukier, Robert I

    2014-03-20

    Conformational states and their interconversion pathways of the zwitterionic form of the pentapeptide Met-enkephalin (MetEnk) are identified. An explicit solvent molecular dynamics (MD) trajectory is used to construct a Markov state model (MSM) based on dihedral space clustering of the trajectory, and transition path theory (TPT) is applied to identify pathways between open and closed conformers. In the MD trajectory, only four of the eight backbone dihedrals exhibit bistable behavior. Defining a conformer as the string XXXX with X = "+" or "-" denoting, respectively, positive or negative values of a given dihedral angle and obtaining the populations of these conformers shows that only four conformers are highly populated, implying a strong correlation among these dihedrals. Clustering in dihedral space to construct the MSM finds the same four bistable dihedral angles. These state populations are very similar to those found directly from the MD trajectory. TPT is used to obtain pathways, parametrized by committor values, in dihedral state space that are followed in transitioning from closed to open states. Pathway costs are estimated by introducing a kinetics-based procedure that orders pathways from least (shortest) to greater cost paths. The least costly pathways in dihedral space are found to only involve the same XXXX set of dihedral angles, and the conformers accessed in the closed to open transition pathways are identified. For these major pathways, a correlation between reaction path progress (committors) and the end-to-end distance is identified. A dihedral space principal component analysis of the MD trajectory shows that the first three modes capture most of the overall fluctuation, and pick out the same four dihedrals having essentially all the weight in those modes. A MSM based on root-mean-square backbone clustering was also carried out, with good agreement found with dihedral clustering for the static information, but with results that differ

  14. Suppression of superconductivity and structural phase transitions under pressure in tetragonal FeS.

    Science.gov (United States)

    Lai, Xiaofang; Liu, Ying; Lü, Xujie; Zhang, Sijia; Bu, Kejun; Jin, Changqing; Zhang, Hui; Lin, Jianhua; Huang, Fuqiang

    2016-08-08

    Pressure is a powerful tool to study iron-based superconductors. Here, we report systematic high-pressure transport and structural characterizations of the newly discovered superconductor FeS. It is found that superconductor FeS (tetragonal) partly transforms to a hexagonal structure at 0.4 GPa, and then completely transforms to an orthorhombic phase at 7.4 GPa and finally to a monoclinic phase above 9.0 GPa. The superconducting transition temperature of tetragonal FeS was gradually depressed by pressure, different from the case in tetragonal FeSe. With pressure increasing, the S-Fe-S angles only slightly change but the anion height deviates farther from 1.38 Å. This change of anion height, together with the structural instability under pressure, should be closely related to the suppression of superconductivity. We also observed an anomalous metal-semiconductor transition at 6.0 GPa and an unusual increased resistance with further compression above 9.6 GPa. The former can be ascribed to the tetragonal-orthorhombic structural phase transition, and the latter to the electronic structure changes of the high-pressure monoclinic phase. Finally, a phase diagram of tetragonal FeS as functions of pressure and temperature was mapped out for the first time, which will shed new light on understanding of the structure and physics of the superconducting FeS.

  15. Structural and magnetic phase transitions in Pr0.15Sr0.85MnO3 at high pressure

    International Nuclear Information System (INIS)

    Kozlenko, D.P.; Kichanov, S.E.; Lukin, E.V.; Savenko, B.N.; Dang, N.T.; Jirak, Z.; Dubrovinskij, L.S.; Lathe, C.

    2010-01-01

    The crystal and magnetic structures of Pr 0.15 Sr 0.85 MnO 3 manganite have been studied by means of powder X-ray and neutron diffraction in the temperature range 10-400 K at high external pressures up to 55 and 4 GPa, respectively. A structural phase transition from cubic to tetragonal phase upon compression was observed, with large positive pressure coefficient of transition temperature dT ct /dP = 26(2) K/GPa. The C-type antiferromagnetic (AFM) ground state is formed below T N ∼ 280 K. While at ambient pressure the structural and magnetic transition temperatures coincide, T ct ∼ T N , upon compression they become decoupled with T N ≤ T ct due to much weaker T N -pressure dependence with coefficient dT N /dP = 3.8(1) K/GPa

  16. Agricultural Drought Transition Periods In the United States Corn Belt Region

    Science.gov (United States)

    Schiraldi, Nicholas J.

    Agricultural drought in the U.S. Corn Belt region (CBR) has tremendous global socioeconomic implications. Unfortunately, the weather and climate factors that contribute to transition events toward or away from such droughts, and how well those factors are predicted, are poorly understood. This dissertation focuses on the atmospheric circulation signals associated with agricultural drought transitions periods in the CBR that evolve over 20 and 60 days, and how well those circulation signals are predicted on seasonal to sub-seasonal time scales. Results show that amplification of an intraseasonal Rossby wave train across the Pacific Ocean into North America, which occurs coincident with intraseasonal tropical convection on its equatorward side, triggers these transition events, not shifts in the low frequency base state. This result is confirmed through composite analysis, trajectory analysis and a vertically integrated moisture budget. Trajectory analysis reveals similar source regions for air parcels associated with drought development and breakdown, but with a shift toward more parcels originating over the Gulf of Mexico during transitions away from drought. The primary result from the vertically integrated moisture budget demonstrates that advection and convergence of moisture on intraseasonal time scales dominates during these transitions. The primary conclusion drawn is that weather events are the primary driver of agricultural drought transitions occurring over 20 and 60 days. The seasonal to sub-seasonal hindcast dataset is used to investigate the prediction of the low frequency, intraseasonal and synoptic circulation patterns associated with 20 and 60-day drought transition periods. The forecast models assessed are the European Centre for Medium Range Prediction (ECMWF), National Center for Environment Prediction Climate Forecast System (NCEP) and the Australian Bureau of Meteorology (BoM). Results demonstrate that ECMWF and NCEP are not skillful in

  17. High-temperature structural phase transitions in neighborite: a high-resolution neutron powder diffraction investigation

    Science.gov (United States)

    Knight, Kevin S.; Price, G. David; Stuart, John A.; Wood, Ian G.

    2015-01-01

    The nature of the apparently continuous structural phase transition at 1,049 K in the perovskite-structured, MgSiO3 isomorph, neighborite (NaMgF3), from the orthorhombic ( Pbnm) hettotype phase to the cubic () aristotype structure, has been re-investigated using high-resolution, time-of-flight neutron powder diffraction. Using data collected at 1 K intervals close to the nominal phase transition temperature, the temperature dependence of the intensities of superlattice reflections at the M point and the R point of the pseudocubic Brillouin zone indicate the existence of a new intermediate tetragonal phase in space group P4/ mbm, with a narrow phase field extending from ~1,046.5 to ~1,048.5 K, at ambient pressure. Group theoretical analysis shows that the structural transitions identified in this study, Pbnm- P4/ mbm, and P4/ mbm-, are permitted to be second order. The observation of the tetragonal phase resolves the longstanding issue of why the high-temperature phase transition, previously identified as Pbnm-, and which would be expected to be first order under Landau theory, is in fact found to be continuous. Analysis of the pseudocubic shear strain shows it to vary with a critical exponent of 0.5 implying that the phase transition from Pbnm to P4/ mbm is tricritical in character. The large librational modes that exist in the MgF6 octahedron at high temperature, and the use of Gaussian probability density functions to describe atomic displacements, result in apparent bond shortening in the Mg-F distances, making mode amplitude determination an unreliable method for determination of the critical exponent from internal coordinates. Crystal structures are reported for the three phases of NaMgF3 at 1,033 K ( Pbnm), 1,047 K ( P4/ mbm) and 1,049 K ().

  18. Carrier-Multiplication-Induced Structural Change during Ultrafast Carrier Relaxation and Nonthermal Phase Transition in Semiconductors.

    Science.gov (United States)

    Bang, Junhyeok; Sun, Y Y; Liu, X-Q; Gao, F; Zhang, S B

    2016-09-16

    While being extensively studied as an important physical process to alter exciton population in nanostructures at the fs time scale, carrier multiplication has not been considered seriously as a major mechanism for phase transition. Real-time time-dependent density functional theory study of Ge_{2}Sb_{2}Te_{5} reveals that carrier multiplication can induce an ultrafast phase transition in the solid state despite that the lattice remains cold. The results also unify the experimental findings in other semiconductors for which the explanation remains to be the 30-year old phenomenological plasma annealing model.

  19. Delivery Mode and the Transition of Pioneering Gut-Microbiota Structure, Composition and Predicted Metabolic Function.

    Science.gov (United States)

    Mueller, Noel T; Shin, Hakdong; Pizoni, Aline; Werlang, Isabel C; Matte, Ursula; Goldani, Marcelo Z; Goldani, Helena A S; Dominguez-Bello, Maria G

    2017-12-04

    Cesarean (C-section) delivery, recently shown to cause excess weight gain in mice, perturbs human neonatal gut microbiota development due to the lack of natural mother-to-newborn transfer of microbes. Neonates excrete first the in-utero intestinal content (referred to as meconium) hours after birth, followed by intestinal contents reflective of extra-uterine exposure (referred to as transition stool) 2 to 3 days after birth. It is not clear when the effect of C-section on the neonatal gut microbiota emerges. We examined bacterial DNA in carefully-collected meconium, and the subsequent transitional stool, from 59 neonates [13 born by scheduled C-section and 46 born by vaginal delivery] in a private hospital in Brazil. Bacterial DNA was extracted, and the V4 region of the 16S rRNA gene was sequenced using the Illumina MiSeq (San Diego, CA, USA) platform. We found evidence of bacterial DNA in the majority of meconium samples in our study. The bacterial DNA structure (i.e., beta diversity) of meconium differed significantly from that of the transitional stool microbiota. There was a significant reduction in bacterial alpha diversity (e.g., number of observed bacterial species) and change in bacterial composition (e.g., reduced Proteobacteria) in the transition from meconium to stool. However, changes in predicted microbiota metabolic function from meconium to transitional stool were only observed in vaginally-delivered neonates. Within sample comparisons showed that delivery mode was significantly associated with bacterial structure, composition and predicted microbiota metabolic function in transitional-stool samples, but not in meconium samples. Specifically, compared to vaginally delivered neonates, the transitional stool of C-section delivered neonates had lower proportions of the genera Bacteroides , Parabacteroides and Clostridium . These differences led to C-section neonates having lower predicted abundance of microbial genes related to metabolism of amino and

  20. Delivery Mode and the Transition of Pioneering Gut-Microbiota Structure, Composition and Predicted Metabolic Function

    Directory of Open Access Journals (Sweden)

    Noel T. Mueller

    2017-12-01

    Full Text Available Cesarean (C-section delivery, recently shown to cause excess weight gain in mice, perturbs human neonatal gut microbiota development due to the lack of natural mother-to-newborn transfer of microbes. Neonates excrete first the in-utero intestinal content (referred to as meconium hours after birth, followed by intestinal contents reflective of extra-uterine exposure (referred to as transition stool 2 to 3 days after birth. It is not clear when the effect of C-section on the neonatal gut microbiota emerges. We examined bacterial DNA in carefully-collected meconium, and the subsequent transitional stool, from 59 neonates [13 born by scheduled C-section and 46 born by vaginal delivery] in a private hospital in Brazil. Bacterial DNA was extracted, and the V4 region of the 16S rRNA gene was sequenced using the Illumina MiSeq (San Diego, CA, USA platform. We found evidence of bacterial DNA in the majority of meconium samples in our study. The bacterial DNA structure (i.e., beta diversity of meconium differed significantly from that of the transitional stool microbiota. There was a significant reduction in bacterial alpha diversity (e.g., number of observed bacterial species and change in bacterial composition (e.g., reduced Proteobacteria in the transition from meconium to stool. However, changes in predicted microbiota metabolic function from meconium to transitional stool were only observed in vaginally-delivered neonates. Within sample comparisons showed that delivery mode was significantly associated with bacterial structure, composition and predicted microbiota metabolic function in transitional-stool samples, but not in meconium samples. Specifically, compared to vaginally delivered neonates, the transitional stool of C-section delivered neonates had lower proportions of the genera Bacteroides, Parabacteroides and Clostridium. These differences led to C-section neonates having lower predicted abundance of microbial genes related to metabolism of

  1. Dual structural transition in small nanoparticles of Cu-Au alloy

    Science.gov (United States)

    Gafner, Yuri; Gafner, Svetlana; Redel, Larisa; Zamulin, Ivan

    2018-02-01

    Cu-Au alloy nanoparticles are known to be widely used in the catalysis of various chemical reactions as it was experimentally defined that in many cases the partial substitution of copper with gold increases catalytic activity. However, providing the reaction capacity of alloy nanoparticles the surface electronic structure strongly depends on their atomic ordering. Therefore, to theoretically determine catalytic properties, one needs to use a most real structural model complying with Cu-Au nanoparticles under various external influences. So, thermal stability limits were studied for the initial L12 phase in Cu3Au nanoalloy clusters up to 8.0 nm and Cu-Au clusters up to 3.0 nm at various degrees of Au atom concentration, with molecular dynamics method using a modified tight-binding TB-SMA potential. Dual structural transition L12 → FCC and further FCC → Ih is shown to be possible under the thermal factor in Cu3Au and Cu-Au clusters with the diameter up to 3.0 nm. The temperature of the structural transition FCC → Ih is established to decrease for small particles of Cu-Au alloy under the increase of Au atom concentration. For clusters with this structural transition, the melting point is found to be a linear increasing function of concentration, and for clusters without FCC → Ih structural transition, the melting point is a linear decreasing function of Au content. Thus, the article shows that doping Cu nanoclusters with Au atoms allows to control the forming structure as well as the melting point.

  2. Ion-beam-induced amorphization and order-disorder transition in the murataite structure

    International Nuclear Information System (INIS)

    Lian Jie; Wang, L.M.; Ewing, Rodney C.; Yudintsev, Sergey V.; Stefanovsky, Sergey V.

    2005-01-01

    Murataite (A 3 B 6 C 2 O 22-x/2 ,F43m), a derivative of an anion-deficient fluorite structure, has been synthesized as different polytypes as a result of cation ordering. Ion-beam-induced amorphization has been investigated by 1-MeV Kr 2+ ion irradiation with in situ transmission electron microscopy. The critical amorphization dose was determined as a function of temperature and the degree of structural disordering. A lower critical amorphization temperature (∼860 K) was obtained for the disordered murataite as compared with that of the murataite superstructure (930 to 1060 K). An ion-beam-induced ordered murataite to a disordered fluorite transition occurred in the murataite superstructure, similar to that observed in the closely related pyrochlore structure-type, A 2 B 2 O 7 . The ion-beam-induced defect fluorite structure is more energetically stable in the murataite structure with a higher degree of structural disordering, as compared with the murataite superstructure. This suggests that the degree of intrinsic structural disorder has a significant effect on the energetics of structural disordering process; this affects the tendency toward the order-disorder structural transition for fluorite-related compounds and their response to ion-beam-induced amorphization

  3. Elastic constants and the structural phase transition in La2-xSrxCuO4

    International Nuclear Information System (INIS)

    Sarrao, J.L.; Lei, Ming; Stekel, A.; Bell, T.M.; Leisure, R.G.; Sham, L.J.; Visscher, W.M.; Migliori, A.; Bussmann-Holder, A.; Tanaka, I.; Kojima, H.

    1991-01-01

    Resonant ultrasound spectroscopy is used to measure the temperature dependence of all six elastic moduli of La 2-x Sr x CuO 4 . A giant softening (> 50% reduction) in the in-plane shear modulus, c 66 , is observed and is attributed to the tetragonal-orthorhombic structural phase transition in this material. This phase transition and the corresponding softening is examined with a simple anharmonic mechanical model and a macroscopic Ginsburg-Landau formalism exploiting the full symmetry of the crystal. 16 refs., 5 figs

  4. The effect of chemical ordering and lattice mismatch on structural transitions in phase segregating nanoalloys.

    Science.gov (United States)

    Rossi, Kevin; Baletto, Francesca

    2017-05-10

    We elucidate the effect of lattice mismatch and chemical ordering on structural transitions in bimetallic nanoalloys of ∼1.5 nm. We show that collective screw dislocation motions happen in small mismatch shell@core systems while strongly mismatched ones favour incomplete outer shell rearrangements. Cooperative transitions can also become hindered when the chemical ordering breaks the geometrical symmetry. Escaping from an unfavourable morphological basin occurs first via re-arrangements of the geometry and then changes towards a better chemical pattern. We observe that the chemical re-ordering mechanisms are independent of system composition and stoichiometry but hinge on the initial and final chemical arrangements.

  5. Using a State-and-Transition Approach to Manage Endangered Eucalyptus albens (White Box) Woodlands

    Science.gov (United States)

    Spooner, Peter G.; Allcock, Kimberly G.

    2006-11-01

    Eucalyptus albens (White Box) woodlands are among the most poorly conserved and threatened communities in Australia. Remnants are under further threat from stock grazing, deteriorating soil conditions, weed invasion, and salinity. There is an urgent need to restore degraded White Box and other woodland ecosystems to improve landscape function. However, there is still a poor understanding of the ecology of degraded woodland ecosystems in fragmented agricultural landscapes, and consequently a lack of precise scientific guidelines to manage these ecosystems in a conservation context. State and Transition Models (STMs) have received a great deal of attention, mainly in rangeland applications, as a suitable framework for understanding the ecology of complex ecosystems and to guide management. We have developed a STM for endangered White Box woodlands and discuss the merits of using this approach for land managers of other endangered ecosystems. An STM approach provides a greater understanding of the range of states, transitions, and thresholds possible in an ecosystem, and provides a summary of processes driving the system. Importantly, our proposed STM could be used to clarify the level of “intactness” of degraded White Box woodland sites, and provide the impetus to manage different states in complementary ways, rather than attempting to restore ecosystems to one pristine stable state. We suggest that this approach has considerable potential to integrate researcher and land manager knowledge, focus future experimental studies, and ultimately serve as a decision support tool in setting realistic and achievable conservation and restoration goals.

  6. Rare-earth transition-metal intermetallics: Structure-bonding-property relationships

    Energy Technology Data Exchange (ETDEWEB)

    Han, M. K. [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    The explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding property relationships. The work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe13-xSix system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn{sub 13}-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides Re2-xFe4Si14-y and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi2: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb3Zn3.6Al7.4: Partially ordered structure of Tb3Zn3.6Al7.4 compound provides new insights into the formation, composition and structure of rare-earth transition-metal intermetallics. Electronic structure calculations attribute the observed composition to optimizing metal-metal bonding in the electronegative (Zn, Al) framework, while the specific ordering is strongly influenced by specific orbital interactions. (5) Synthesis of new structure type of Zn39(CrxAl1-x)81

  7. Rare-Earth Transition-Metal Intermetallics: Structure-bonding-Property Relationships

    Energy Technology Data Exchange (ETDEWEB)

    Han, Mi-Kyung [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    Our explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding-property relationships. Our work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe13-xSix system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn13-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides RE2-xFe4Si14-y and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi2: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb3Zn3.6Al7.4: Partially ordered structure of Tb3.6Zn13-xAl7.4 compound provides new insights into the formation, composition and structure of rare-earth transition-metal intermetallics. Electronic structure calculations attribute the observed composition to optimizing metal-metal bonding in the electronegative (Zn, Al) framework, while the specific ordering is strongly influenced by specific orbital interactions. (5) Synthesis of new structure type of Zn39(CrxAl1-x

  8. DETERMINATION OF THE INTERIOR STRUCTURE OF TRANSITING PLANETS IN MULTIPLE-PLANET SYSTEMS

    International Nuclear Information System (INIS)

    Batygin, Konstantin; Bodenheimer, Peter; Laughlin, Gregory

    2009-01-01

    Tidal dissipation within a short-period transiting extrasolar planet perturbed by a companion object can drive orbital evolution of the system to a so-called tidal fixed point, in which the apses of the transiting planet and its perturber are aligned, and variations in orbital eccentricities vanish. Significant contribution to the apsidal precession rate is made by gravitational quadrupole fields, created by the transiting planets tidal and rotational distortions. The fixed-point orbital eccentricity of the inner planet is therefore a strong function of its interior structure. We illustrate these ideas in the specific context of the recently discovered HAT-P-13 exoplanetary system, and show that one can already glean important insights into the physical properties of the inner transiting planet. We present structural models of the planet, which indicate that its observed radius can be maintained for a one-parameter sequence of models that properly vary core mass and tidal energy dissipation in the interior. We use an octupole-order secular theory of the orbital dynamics to derive the dependence of the inner planet's eccentricity, e b , on its tidal Love number, k 2b . We find that the currently measured eccentricity, e b = 0.021 ± 0.009, implies 0.116 2b + core + , and 10, 000 b < 300, 000. Improved measurement of the eccentricity will soon allow for far tighter limits to be placed on all of these quantities, and will provide an unprecedented probe into the interior structure of an extrasolar planet.

  9. The structure of states and maps in quantum theory

    Indian Academy of Sciences (India)

    E-mail: simon@imsc.res.in. Abstract. The structure of statistical state spaces in the classical and quantum theories are compared in an interesting and novel manner. Quantum state spaces and maps on them have rich convex structures arising from the superposition principle and consequent entanglement. Communication ...

  10. The structure of states and maps in quantum theory

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 73; Issue 3. The structure of states and maps in quantum theory ... Quantum state spaces and maps on them have rich convex structures arising from the superposition principle and consequent entanglement. Communication channels (physical processes) in the ...

  11. The structure of states and maps in quantum theory

    Indian Academy of Sciences (India)

    Abstract. The structure of statistical state spaces in the classical and quantum theories are compared in an interesting and novel manner. Quantum state spaces and maps on them have rich convex structures arising from the superposition principle and consequent entanglement. Communication channels (physical ...

  12. Structure and properties of transition metal-metalloid glasses based on refractory metals

    International Nuclear Information System (INIS)

    Johnson, W.L.; Williams, A.R.

    1979-01-01

    The structure and properties of several new transition metal-metalloid (TM/sub 1-x/M/sub x/) metallic glasses based on refractory transition metals (e.g. Mo, W, Ru etc.) have been systemically investigated as a function of composition. The structure of the alloys has been investigated by x-ray diffraction methods and measurements of superconducting properties, electrical resistivity, density, hardness, and mechanical behavior were made. These data are used in developing a novel description of the structure of TM/sub 1-x/M/sub x/ glasses. The experimental evidence suggests that an ideal amorphous phase forms at a specific composition x/sub c/ and that this phase has a well defined atomic short range order. For metallic glasses having x x/sub c/. This novel picture can explain the variation of many properties of these glasses with metalloid concentration

  13. Genome-wide diel growth state transitions in the diatom Thalassiosira pseudonana.

    Science.gov (United States)

    Ashworth, Justin; Coesel, Sacha; Lee, Allison; Armbrust, E Virginia; Orellana, Mónica V; Baliga, Nitin S

    2013-04-30

    Marine diatoms are important primary producers that thrive in diverse and dynamic environments. They do so, in theory, by sensing changing conditions and adapting their physiology accordingly. Using the model species Thalassiosira pseudonana, we conducted a detailed physiological and transcriptomic survey to measure the recurrent transcriptional changes that characterize typical diatom growth in batch culture. Roughly 40% of the transcriptome varied significantly and recurrently, reflecting large, reproducible cell-state transitions between four principal states: (i) "dawn," following 12 h of darkness; (ii) "dusk," following 12 h of light; (iii) exponential growth and nutrient repletion; and (iv) stationary phase and nutrient depletion. Increases in expression of thousands of genes at the end of the reoccurring dark periods (dawn), including those involved in photosynthesis (e.g., ribulose-1,5-bisphosphate carboxylase oxygenase genes rbcS and rbcL), imply large-scale anticipatory circadian mechanisms at the level of gene regulation. Repeated shifts in the transcript levels of hundreds of genes encoding sensory, signaling, and regulatory functions accompanied the four cell-state transitions, providing a preliminary map of the highly coordinated gene regulatory program under varying conditions. Several putative light sensing and signaling proteins were associated with recurrent diel transitions, suggesting that these genes may be involved in light-sensitive and circadian regulation of cell state. These results begin to explain, in comprehensive detail, how the diatom gene regulatory program operates under varying environmental conditions. Detailed knowledge of this dynamic molecular process will be invaluable for new hypothesis generation and the interpretation of genetic, environmental, and metatranscriptomic data from field studies.

  14. Ground state and magnetic phase transitions of orthoferrite DyFeO3

    Science.gov (United States)

    Zhao, Z. Y.; Zhao, X.; Zhou, H. D.; Zhang, F. B.; Li, Q. J.; Fan, C.; Sun, X. F.; Li, X. G.

    2014-06-01

    Low-temperature thermal conductivity (κ), as well as magnetization (M) and electric polarization (P), of multiferroic orthoferrite DyFeO3 single crystals are studied with H ∥c. When the crystal is cooled in zero field, M, P, and κ all consistently exhibit irreversible magnetic-field dependencies. In particular, with 500 mK ultra-low-T (T mK) κ (H) shows a different irreversibility and there is only one transition when the field is swept both up and down. All the results indicate a complex low-T H-T phase diagram involving successive magnetic phase transitions of the Fe3+ spins. In particular, the ground state, obtained with cooling to sub-Kelvin temperatures in zero field, is found to be an unexplored phase.

  15. Raman scattering study of the structural phase transition in single crystal KDy(MoO4)2

    Science.gov (United States)

    Peschanskii, A. V.

    2017-11-01

    Raman scattering of light in single-crystal KDy(MoO4)2 is studied at frequencies of 3-1000 cm-1 for temperatures ranging from 2 to 300 K, including that of a structural phase transition of the cooperative Jahn-Teller type (TC ˜ 14.5 K). During the transition to the low-temperature phase, a series of additional phonon lines corresponding to the Ag, B1g, B2g, and B3g modes is observed which indicates a doubling of the unit cell during the phase transition. An analysis of the symmetry of the phonon modes shows that the low-temperature phase has a predominantly monoclinic symmetry with conservation of a second order axis along the crystallographic b direction, i.e., perpendicular to the layers. Excitations are discovered which correspond to low-energy electronic transitions between levels of the ground-state 6H15/2 multiplet of the Dy3+ ion, which is split in the crystal field with a C2 symmetry. In the vicinity of the first excited Kramers doublet of the Dy3+ ion in crystalline KDy(MoO4)2, the scattered spectrum contains four lines [16.5, 21.0, 24.9, and 29.1 cm-1 (2 K)] at low temperatures, instead of a single line [18.3 cm-1 (25 K)] above the phase transition temperature (14.5 K). This indicates the existence of four nonequivalent dysprosium ions in the low-temperature phase.

  16. Isotope shifts and hyperfine structure in the 3d 2DJ→4p 2PJ transitions in calcium II

    International Nuclear Information System (INIS)

    Noertershaeuser, W.; Blaum, K.; Icker, K.; Mueller, P.; Schmitt, A.; Wendt, K.; Wiche, B.

    1998-01-01

    The isotope shift and hyperfine structure in the three 3d 2 D 3/2,5/2 →4p 2 P 1/2,3/2 - transitions in Ca II have been studied by fast ion beam collinear laser spectroscopy for all stable Ca isotopes. The metastable 3d states were populated within the surface ionization source of a mass separator with a probability of about 0.1%. After resonant excitation to the 4p levels with diode laser light around 850 nm the UV photons from the 4p →4s transitions to the ground state were used for detection. Hyperfine structure parameters A and B for the odd isotope 43 Ca, as evaluated from the splittings observed, agree well with theoretical predictions from relativistic many-body perturbation theory. Field shift constants K FS and specific mass shift constants K SMS were extracted from the measured isotope shifts and are discussed in comparison with expectation values from theory. (orig.)

  17. Conformational transitions and molecular hysteresis of cytochrome c oxidase: Varying the redox state by electronic wiring

    NARCIS (Netherlands)

    Nowak, Christoph; Santonicola, M.; Schach, Denise; Zhu, Jiapeng; Gennis, Robert B.; Ferguson-Miller, Shelagh; Baurecht, Dieter; Walz, Dieter; Knoll, Wolfgang; Naumann, Renate L.

    2010-01-01

    Even though the structures of cytochrome c oxidase (CcO) from different sources have been determined by X-ray crystallography in both the reduced and oxidized redox states, information about redox-induced structure-function relationships is still very limited. In the current work, redox-dependent

  18. [Phase transition in polymer blends and structure of ionomers and copolymers]. [Annual report, April 1, 1989--June 30, 1993

    Energy Technology Data Exchange (ETDEWEB)

    1993-07-01

    The main thrust of the program in the past 3 years are summarized: SAXS instrumentation development; structure and dynamics of macro- and supra-molecules, phase transitions in polymer blends and solutions, structure of ionomers, and fractals and anisotropic systems.

  19. Structural racism and myocardial infarction in the United States

    Science.gov (United States)

    Lukachko, Alicia; Hatzenbuehler, Mark L.; Keyes, Katherine M.

    2014-01-01

    There is a growing research literature suggesting that racism is an important risk factor undermining the health of Blacks in the United States. Racism can take many forms, ranging from interpersonal interactions to institutional/structural conditions and practices. Existing research, however, tends to focus on individual forms of racial discrimination using self-report measures. Far less attention has been paid to whether structural racism may disadvantage the health of Blacks in the United States. The current study addresses gaps in the existing research by using novel measures of structural racism and by explicitly testing the hypothesis that structural racism is a risk factor for myocardial infarction among Blacks in the United States. State-level indicators of structural racism included four domains: (1) political participation; (2) employment and job status; (3) educational attainment; and (4) judicial treatment. State-level racial disparities across these domains were proposed to represent the systematic exclusion of Blacks from resources and mobility in society. Data on past-year myocardial infarction were obtained from the National Epidemiologic Survey on Alcohol and Related Conditions (non-Hispanic Black: N = 8245; non-Hispanic White: N = 24,507), a nationally representative survey of the U.S. civilian, non-institutionalized population aged 18 and older. Models were adjusted for individual-level confounders (age, sex, education, household income, medical insurance) as well as for state-level disparities in poverty. Results indicated that Blacks living in states with high levels of structural racism were generally more likely to report past-year myocardial infarction than Blacks living in low-structural racism states. Conversely, Whites living in high structural racism states experienced null or lower odds of myocardial infarction compared to Whites living in low-structural racism states. These results raise the provocative possibility that structural

  20. Symptoms experienced during menopausal transition: Korean women in South Korea and the United States.

    Science.gov (United States)

    Im, Eun-Ok

    2003-10-01

    This article reports on cultural influences on symptoms experienced during menopausal transition of Korean women in South Korea and Korean immigrant women in the United States. Data from independent studies of two groups of Korean women were triangulated and analyzed using descriptive and inferential statistics. The analysis indicated that Korean women in South Korea tended to report more symptoms than Korean immigrant women in the United States. Types and severity of prevalent symptoms were also found to be different between the two groups. The findings suggest that recent introduction of menopausal industries in South Korea and contextual influences on Korean women's work and immigration in the United States would be the reason for differences. Based on the findings, implications for future research are proposed.