WorldWideScience

Sample records for hydrocyanation transition state

  1. [Resorption of hydrocyanic acid from linseed].

    Science.gov (United States)

    Schulz, V; Löffler, A; Gheorghiu, T

    1983-01-01

    Resorption of hydrocyanic acid after ingestion of linseed was investigated in 20 healthy volunteers and 5 patients. The persons investigated took a single dose of 30 g or of 100 g of linseed or they received throughout several weeks 15 g. t.i.d. One volunteer also took for purposes of comparison bitter almonds or potassium cyanide. Before, during and after the periods of ingestion plasma levels of hydrocyanic acid and of thiocyanate were normal. During long-term trials urinary excretion of thiocyanate was monitored regularly. Intake of linseed even in extremely high dosages never caused significant rises of plasma thiocyanate levels; this, however, was the case after intake of bitter almonds or potassium cyanide. Thus, it can be excluded, that intoxication by hydrocyanic acid can be caused by linseed. Long-term intake of linseed however, raised plasma levels of thiocyanate significantly; at the same time urinary excretion of thiocyanate increased.

  2. Investigation of "mysterious" disease in livestock: hydrocyanic acid poisoning.

    Science.gov (United States)

    Krishna, L; Katoch, R C

    1989-12-01

    An investigation of "mysterious" disease due to hydrocyanic acid (HCN) poisoning in livestock in this state was carried out. Detailed clinicopathological and pathological studies were conducted. Characteristic signs of acute tympany followed with profuse frothing, convulsions and dyspnea were recorded. Cynosis of the mucosa with characteristic anoxemic tissue changes and a high concentration of HCN in rumen content, feed and skeletal muscles were recorded. These were sufficient to establish the diagnosis. Successful treatment with a specific antidote was achieved, and further morbidity and mortality was checked.

  3. Lewis acid controlled regioselectivity in styrene hydrocyanation

    NARCIS (Netherlands)

    Bini, L.; Pidko, E.A.; Müller, C.; Santen, van R.A.; Vogt, D.

    2009-01-01

    According to present knowledge, the Ni-catalyzed hydrocyanation of styrene leads predominantly to the branched product 2-phenylpropionitrile (98%). We observed a dramatic inversion of the regioselectivity upon addition of a Lewis acid. Up to 83 % of the linear product 3-phenylpropionitrile was

  4. Mechanistic insights into the hydrocyanation reaction

    NARCIS (Netherlands)

    Bini, L.

    2009-01-01

    The hydrocyanation of an alkene is a catalytic carbon-carbon bond formation reaction and the obtained nitriles can be converted into a variety of valuable products. The investigation of this reaction has mainly focused on the DuPont adiponitrile (AdN) process. This process is so far the only example

  5. [Hydrocyanic acid content in cerals and cereal products].

    Science.gov (United States)

    Lehmann, G; Zinsmeister, H D; Erb, N; Neunhoeffer, O

    1979-03-01

    In the above paper for the first time a systematic study of the amount of hydrocyanic acid in grains and cereal products is reported. Among 24 analysed wheat, rye, maize and oats types, the presence of hydrocyanic acid could be identified in 19 cases in their Karyopses. Similar is the result with 28 among 31 analysed cereal products. The content of hydrocyanic acid lies between 0.1 and 45 microgram/100 gr dried mass.

  6. [Significance of hydrocyanic acid formation during fires].

    Science.gov (United States)

    von Meyer, L; Drasch, G; Kauert, G

    1979-01-01

    Cyanide concentrations of blood samples from fire victims autopsied in the Institute of Legal Medicine, Munich, have been determined. In 25% of 48 analyzed cases cyanide concentrations from 0.52 microgram to 6.24 microgram Cyanide/ml blood have been detected. These results are compared to former studies and the higher mean level in our collective is emphasized. The importance of hydrocyanid acid in the toxicity of fire gases is evidently greater, than assumed. Hydrocyanic acid may be produced from nitrogen continaing polymers during combustion. The quote of these polymers in clothing, furniture, and also in equipment of cars is increasing. Therefore, it is necessary to take more notice of the formation of hydrocyanic acid during combustion, even though carbon monoxide is in general the main toxic agent in fire gases.

  7. Determination of hydrocyanic acid in Nipah fruit (Nypa fruticans)

    International Nuclear Information System (INIS)

    Mohd Zaidi Mat Satar; Mohd wahid samsudin; Mohamed Rozali Othman

    2011-01-01

    A study on hydrocyanic acid (anti nutrition) content in nipah (Nypa fruticans) plant components have been carried out. Analysis involve a sample of husk, seed and sap of Nypa fruticans collected from three different sampling location located at Seberang Perak (Perak), Merchang (Terengganu) and Kuala Sanglang (Perlis). A quantitative alkaline titration method was used to determine the content of hydrocyanic acid in all samples. Study carried out has proved that husk of Nypa fruticans fruit has higher content of hydrocyanic acid at all sampling location followed by seed and sap. Hydrocyanic content at all sampling location ranged from 0.03-0.06, 0.03-0.05 and 0.02-0.03 mg/ 100 g for husk, seed and sap of Nypa fruticans respectively. Statistical test carried out using one way ANOVA (at 95 % confidential level) signify that the different of sampling location and hydrocyanic acid content is significant (p<0.05) for husk of Nypa fruticans only. (author)

  8. 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.

  9. COBALT COMPOUNDS AS ANTIDOTES FOR HYDROCYANIC ACID.

    Science.gov (United States)

    EVANS, C L

    1964-12-01

    The antidotal potency of a cobalt salt (acetate), of dicobalt edetate, of hydroxocobalamin and of cobinamide against hydrocyanic acid was examined mainly on mice and rabbits. All the compounds were active antidotes for up to twice the LD50; under some conditions for larger doses. The most successful was cobalt acetate for rabbits (5xLD50), which was effective at a molar cyanide/cobalt (CN/Co) ratio of 5, but had as a side-effect intense purgation. Hydroxocobalamin was irregular in action, but on the whole was most effective for mice (4.5xLD50 at a molar ratio of 1), and had no apparent side effects. Dicobalt edetate, at molar ratios of up to 2, was more effective for rabbits (3xLD50) than for mice (2xLD50), but had fewer side effects than cobalt acetate. The effect of thiosulphate was to augment the efficacy of dicobalt edetate and, in mice, that of hydroxocobalamin; but, apparently, in rabbits, to reduce that of hydroxocobalamin. Cobinamide, at a molar ratio of 1, was slightly more effective than hydroxocobalamin on rabbits and also less irregular in its action. Cobalt acetate by mouth was effective against orally administered hydrocyanic acid. The oxygen uptake of the body, reduced by cyanide, is rapidly reinstated when one of the cobalt antidotes has been successfully administered.

  10. 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

  11. [Etiology of combined inhalational hydrocyanic acid and carbon monoxide poisoning].

    Science.gov (United States)

    Sigrist, T; Dirnhofer, R

    1979-01-01

    A young man was found dead in a kitchen, that was partly burnt. Autopsy revealed, as cause of death, a combined intoxication following inhalation of carbon monoxide and hydrocyanic acid. Own investigations on the pyrolysis of pieces of furniture found in the kitchen (plastic plates containing melamine and plates containing formaldehyde) showed, that hydrocyanic acid was liberated through combustion of such substances and inhaled by the victim. The poisoning picture is discussed, and discussion includes especially considerations on the peculiar sensitivity of the brain toward the action of hydrocyanic acid and the relative insensitivity of the heart muscle. It is thought that the cause of such sensitivity difference lies in the physiological differences of the intracellular energy production. Finally the dangers of combustion gases developing from burning plastic materials are reemphasized.

  12. Variational transition-state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.; Garrett, B.C.

    1980-01-01

    A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

  13. State diagrams of tokamaks and state transitions

    International Nuclear Information System (INIS)

    Minardi, E.

    1992-01-01

    In a simple one-fluid cylindrical model of transport and of dissipative effects, the family of the magnetic states of the Tokamak which correspond to a vanishing entropy production in the confinement region is characterized by a define relation or ''state equation'' involving the relevant parameters of the discharge. An investigation is made as to how the entropy production changes when the current density profile is rearranged by a perturbation which conserves the poloidal magnetic flux. It is shown that for a sufficiently short time interval, that is to say t 2 E τ s where τ E is the energy confinement time and τ s is the resistive time, neighbouring bifurcating equilibria exist which can be reached with a flux-conserving transition and with increase of the magnetic entropy. The family of these new states can also be characterized by a state equation involving the relevant discharge parameters. When the state equations of the two families are simultaneously satisfied by the same set of parameter values, a flux-conserving, entropy-increasing transition may take place between states of the two families. The modifications of the current density and of the temperature profiles involved in the transition and the conditions that the discharge parameters should satisfy in order that the transition could occur are investigated. (author)

  14. Transition state structures in solution

    International Nuclear Information System (INIS)

    Bertran, J.; Lluch, J. M.; Gonzalez-Lafont, A.; Dillet, V.; Perez, V.

    1995-01-01

    In the present paper the location of transition state structures for reactions in solution has been studied. Continuum model calculations have been carried out on the Friedel-Crafts alkylation reaction and a proton transfer through a water molecule between two oxygen atoms in formic acid. In this model the separation between the chemical system and the solvent has been introduced. On the other hand, the discrete Monte Carlo methodology has also been used to simulate the solvent effect on dissociative electron transfer processes. In this model, the hypothesis of separability is not assumed. Finally, the validity of both approaches is discussed

  15. 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.

  16. Development of SSR Markers Linked to Low Hydrocyanic Acid Content in Sorghum-Sudan Grass Hybrid Based on BSA Method.

    Science.gov (United States)

    Xiao-Xia, Yu; Zhi-Hua, Liu; Zhuo, Yu; Yue, Shi; Xiao-Yu, Li

    2016-01-01

    Sorghum-Sudan grass hybrid containing high hydrocyanic acid content can cause hydrocyanic acid poisoning to the livestock and limit the popularization of this forage crop. Molecular markers associated with low hydrocyanic acid content can speed up the process of identification of genotypes with low hydrocyanic acid content. In the present study, 11 polymorphic SSR primers were screened and used for bulked segregant analysis and single marker analysis. Three SSR markers Xtxp7230, Xtxp7375 and Bnlg667960 associated with low hydrocyanic acid content were rapidly identified by BSA. In single marker analysis, six markers Xtxp7230, Xtxp7375, Bnlg667960, Xtxp67-11, Xtxp295-7 and Xtxp12-9 were linked to low hydrocyanic acid content, which explained the proportion of phenotypic variation from 7.6 % to 41.2 %. The markers identified by BSA were also verified by single marker analysis. The three SSR marker bands were then cloned and sequenced for sequence homology analysis in NCBI. It is the first report on the development of molecular markers associated with low hydrocyanic acid content in sorghum- Sudan grass hybrid. These markers will be useful for genetic improvement of low hydrocyanic acid sorghum-Sudan grass hybrid by marker-assisted breeding.

  17. Risk of hydrocyanic acid release in the electroplating industry.

    Science.gov (United States)

    Piccinini, N; Ruggiero, G N; Baldi, G; Robotto, A

    2000-01-07

    This paper suggests assessing the consequences of hydrocyanic acid (HCN) release into the air by aqueous cyanide solutions in abnormal situations such as the accidental introduction of an acid, or the insertion of a cyanide in a pickling bath. It provides a well-defined source model and its resolution by methods peculiar to mass transport phenomena. The procedure consists of four stages: calculation of the liquid phase concentration, estimate of the HCN liquid-vapour equilibrium, determination of the mass transfer coefficient at the liquid-vapour interface, evaluation of the air concentration of HCN and of the damage distances. The results show that small baths operating at high temperatures are the major sources of risk. The building up of lethal air concentrations, on the other hand, is governed by the values of the mass transfer coefficient, which is itself determined by the flow dynamics and bath geometry. Concerning the magnitude of the risk, the fallout for external emergency planning is slight in all the cases investigated.

  18. 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)

  19. 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

  20. Optimal trajectories of brain state transitions.

    Science.gov (United States)

    Gu, Shi; Betzel, Richard F; Mattar, Marcelo G; Cieslak, Matthew; Delio, Philip R; Grafton, Scott T; Pasqualetti, Fabio; Bassett, Danielle S

    2017-03-01

    The complexity of neural dynamics stems in part from the complexity of the underlying anatomy. Yet how white matter structure constrains how the brain transitions from one cognitive state to another remains unknown. Here we address this question by drawing on recent advances in network control theory to model the underlying mechanisms of brain state transitions as elicited by the collective control of region sets. We find that previously identified attention and executive control systems are poised to affect a broad array of state transitions that cannot easily be classified by traditional engineering-based notions of control. This theoretical versatility comes with a vulnerability to injury. In patients with mild traumatic brain injury, we observe a loss of specificity in putative control processes, suggesting greater susceptibility to neurophysiological noise. These results offer fundamental insights into the mechanisms driving brain state transitions in healthy cognition and their alteration following injury. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

  1. 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...... be abstracted from generated data. Two models are presented: 1) assuming independence and 2) assuming dependence between states. In order to select the right models, machine learning is utilized to update hyperparameters on the conditional probabilities. Comparing fixed to learned hyperparameters points out...... 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...

  2. Hydrocyanation of sulfonylimines using potassium hexacyanoferrate(II) as an eco-friendly cyanide source

    International Nuclear Information System (INIS)

    Li, Zheng; Li, Rongzhi; Zheng, Huanhuan; Wen, Fei; Li, Hongbo; Yin, Junjun; Yang, Jingya

    2013-01-01

    An efficient and eco-friendly method for hydrocyanation of sulfonylimines via one-pot two-step procedure using potassium hexacyanoferrate)II) as cyanide source, benzoyl chloride as a promoter, and potassium carbonate as a base is described. This protocol has the features of using nontoxic, nonvolatile and inexpensive cyanide source, high yield, and simple work-up procedure. (author)

  3. 49 CFR 173.195 - Hydrogen cyanide, anhydrous, stabilized (hydrocyanic acid, aqueous solution).

    Science.gov (United States)

    2010-10-01

    ... 49 Transportation 2 2010-10-01 2010-10-01 false Hydrogen cyanide, anhydrous, stabilized... Hazardous Materials Other Than Class 1 and Class 7 § 173.195 Hydrogen cyanide, anhydrous, stabilized (hydrocyanic acid, aqueous solution). (a) Hydrogen cyanide, anhydrous, stabilized, must be packed in...

  4. Hydrocyanation of sulfonylimines using potassium hexacyanoferrate(II) as an eco-friendly cyanide source

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zheng; Li, Rongzhi; Zheng, Huanhuan; Wen, Fei; Li, Hongbo; Yin, Junjun; Yang, Jingya, E-mail: lizheng@nwnu.edu.cn [Key Laboratory of Eco-Environment-Related Polymer Materials for Ministry of Education, College of Chemistry and Chemical Engineering, Northwest Normal University, Gansu (China)

    2013-11-15

    An efficient and eco-friendly method for hydrocyanation of sulfonylimines via one-pot two-step procedure using potassium hexacyanoferrate)II) as cyanide source, benzoyl chloride as a promoter, and potassium carbonate as a base is described. This protocol has the features of using nontoxic, nonvolatile and inexpensive cyanide source, high yield, and simple work-up procedure. (author)

  5. Particle size distribution of hydrocyanic acid in gari, a cassava-based product.

    Science.gov (United States)

    Maduagwu, E N; Fafunso, M

    1980-12-01

    A reciprocal relationship was observed between the cyanide content of gari and particle size. Hydrocyanic acid (HCN) content was positively correlated (r = 0.62) with sugar content but the correlation with starch content was poor (r = 0.33). From both the nutritional and toxicological standpoints, it would appear that larger particles size in gari is beneficial.

  6. 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.

  7. 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

  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. 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

  10. 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)

  11. 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

  12. Scientific opinion: Assessment of a decontamination process for hydrocyanic acid in linseed intended for use in animal feed

    NARCIS (Netherlands)

    Knutsen, Helle Katrine; Alexander, Jan; Barregård, Lars; Bignami, Margherita; Brüschweiler, Beat; Ceccatelli, Sandra; Cottrill, Bruce; Dinovi, Michael; Edler, Lutz; Grasl-Kraupp, Bettina; Hoogenboom, L.A.P.; Nebbia, Carlo Stefano; Oswald, Isabelle P.; Petersen, Annette; Rose, Martin; Roudot, Alain-Claude; Schwerdtle, Tanja; Vleminckx, Christiane; Vollmer, Günter; Wallace, Heather; Lundebye, Anne-Katrine; Metzler, Manfred; Colombo, Paolo; Hogstrand, Christer

    2017-01-01

    Following a request from the European Commission, the EFSA Panel on Contaminants in the Food Chain (CONTAM) provided a scientific opinion on the assessment of a decontamination process for the enzymatic treatment and subsequent heating of linseed, in order to reduce the amount of hydrocyanic acid

  13. 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)

  14. Fluctuating States: What is the Probability of a Thermodynamical Transition?

    Directory of Open Access Journals (Sweden)

    Álvaro M. Alhambra

    2016-10-01

    Full Text Available If the second law of thermodynamics forbids a transition from one state to another, then it is still possible to make the transition happen by using a sufficient amount of work. But if we do not have access to this amount of work, can the transition happen probabilistically? In the thermodynamic limit, this probability tends to zero, but here we find that for finite-sized and quantum systems it can be finite. We compute the maximum probability of a transition or a thermodynamical fluctuation from any initial state to any final state and show that this maximum can be achieved for any final state that is block diagonal in the energy eigenbasis. We also find upper and lower bounds on this transition probability, in terms of the work of transition. As a by-product, we introduce a finite set of thermodynamical monotones related to the thermomajorization criteria which governs state transitions and compute the work of transition in terms of them. The trade-off between the probability of a transition and any partial work added to aid in that transition is also considered. Our results have applications in entanglement theory, and we find the amount of entanglement required (or gained when transforming one pure entangled state into any other.

  15. A Quantum Version of Wigner's Transition State Theory

    NARCIS (Netherlands)

    Schubert, R.; Waalkens, H.; Wiggins, S.

    A quantum version of a recent realization of Wigner's transition state theory in phase space is presented. The theory developed builds on a quantum normal form which locally decouples the quantum dynamics near the transition state to any desired order in (h) over bar. This leads to an explicit

  16. A Quantum Version of Wigner’s Transition State Theory

    NARCIS (Netherlands)

    Schubert, R.; Waalkens, H.; Wiggins, S.

    2009-01-01

    A quantum version of a recent realization of Wigner’s transition state theory in phase space is presented. The theory developed builds on a quantum normal form which locally decouples the quantum dynamics near the transition state to any desired order in ħ. This leads to an explicit algorithm to

  17. Periodic-orbit formula for quantum reactions through transition states

    NARCIS (Netherlands)

    Schubert, Roman; Waalkens, Holger; Goussev, Arseni; Wiggins, Stephen

    2010-01-01

    Transition state theory forms the basis of computing reaction rates in chemical and other systems. Recently, it has been shown how transition state theory can rigorously be realized in phase space by using an explicit algorithm. The quantization has been demonstrated to lead to an efficient

  18. The Variable Transition State in Polar Additions to Pi Bonds

    Science.gov (United States)

    Weiss, Hilton M.

    2010-01-01

    A vast majority of polar additions of Bronsted acids to alkynes involve a termolecular transition state. With strong acids, considerable positive charge is developed on carbon and Markovnikov addition predominates. In less acidic solutions, however, the reaction is much slower and the transition state more closely resembles the olefinic product.…

  19. Formation of 1,2-diaminomaleodinitrile crystals in radiolyzed solid hydrocyanic acid

    International Nuclear Information System (INIS)

    Mozhaev, P.S.; Kichigina, G.A.; Aliev, Z.G.; Kiryukhin, D.P.; Atovmyan, L.O.; Barkalov, I.M.

    1994-01-01

    Hydrocyanic molecules, HCN, are widely found in various extraterrestrial objects and have come to be regarded as the building blocks of chemical evolution, because they convert directly to more complex organic compounds, such as amino acids, nucleotides, and proteins. While observing the low-temperature conversion of radiolyzed solid HCN, the authors noted the formation of an amorphous polymer and the nucleation and growth of needle shaped crystals. The crystals were studied by X-ray diffraction methods and believed to be formed by 1,2-diaminomaleodinitrile, a tetramer of HCN, arising by recombination of aminocyanocarbene diradicals. Cobalt 60 was used as the radiation source, preirradiating with a 800 kGy dose a solid HCN sample at 77K

  20. Localized-to-extended-states transition below the Fermi level

    Science.gov (United States)

    Tito, M. A.; Pusep, Yu. A.

    2018-05-01

    Time-resolved photoluminescence is employed to examine a transition from localized to extended electron states below the Fermi level in multiple narrow quantum well GaAs/AlGaAs heterostructures, where disorder was generated by interface roughness. Such a transition resembles the metal-insulator transition profoundly investigated by electric transport measurements. An important distinction distinguishes the localized-to-extended-states transition studied here: it takes place below the Fermi level in an electron system with a constant concentration, which implies unchanging Coulomb correlations. Moreover, for such a localized-to-extended-states transition the temperature is shown to be irrelevant. In the insulating regime the magnetic field was found to cause an additional momentum relaxation which considerably enhanced the recombination rate. Thus, we propose a method to explore the evolution of the localized electron states in a system with a fixed disorder and Coulomb interaction.

  1. 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 app...

  2. Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen

    CERN Document Server

    Olin, Arthur

    2015-01-01

    This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

  3. Observation of hyperfine transitions in trapped ground-state antihydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Collaboration: A. Olin for the ALPHA Collaboration

    2015-08-15

    This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4 parts in 10{sup 3}. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

  4. 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.

  5. Quantum catalysis : the modelling of catalytic transition states

    NARCIS (Netherlands)

    Hall, M.B.; Margl, P.; Naray-Szabo, G.; Schramm, Vern; Truhlar, D.G.; Santen, van R.A.; Warshel, A.; Whitten, J.L.; Truhlar, D.G.; Morokuma, K.

    1999-01-01

    A review with 101 refs.; we present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize

  6. 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

  7. Densification and state transition across the Missouri Ozarks landscape

    Science.gov (United States)

    Brice B. Hanberry; John M. Kabrick; Hong S. He

    2014-01-01

    World-wide, some biomes are densifying, or increasing in dense woody vegetation, and shifting to alternative stable states. We quantified densification and state transition between forests ecosystems in historical (ca. 1815-1850) and current (2004-2008) surveys of the Missouri Ozark Highlands, a 5-million ha landscape in southern Missouri, USA. To estimate density of...

  8. 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.

  9. State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.

    Science.gov (United States)

    Zhao, Bin; Sun, Zhigang; Guo, Hua

    2015-12-23

    Energy flow and sequestration at the state-to-state level are investigated for a prototypical four-atom reaction, H2 + OH → H + H2O, using a transition-state wave packet (TSWP) method. The product state distribution is found to depend strongly on the reactant vibrational excitation, indicating mode specificity at the state-to-state level. From a local-mode perspective, it is shown that the vibrational excitation of the H2O product derives from two different sources, one attributable to the energy flow along the reaction coordinate into the newly formed OH bond and the other due to the sequestration of the vibrational energy in the OH spectator moiety during the reaction. The analysis provided a unified interpretation of some seemingly contradicting experimental observations. It is further shown that the transfer of vibrational energy from the OH reactant to H2O product is gated by the transition state, accomplished coherently by multiple TSWPs with the corresponding OH vibrational excitation.

  10. A survey of total hydrocyanic acid content in ready-to-eat cassava-based chips obtained in the Australian market in 2008.

    Science.gov (United States)

    Miles, David; Jansson, Edward; Mai, My Chi; Azer, Mounir; Day, Peter; Shadbolt, Craig; Stitt, Victoria; Kiermeier, Andreas; Szabo, Elizabeth

    2011-06-01

    Cassava (Manihot esculenta Crantz) is a widely consumed food in the tropics that naturally contains cyanogenic glycosides (cyanogens, mainly composed of linamarin, acetone cyanohydrin, and hydrocyanic acid). If cassava is not adequately processed to reduce the level of cyanogens prior to consumption, these compounds can lead to the formation of hydrocyanic acid in the gut. Exposure to hydrocyanic acid can cause symptoms ranging from vomiting and abdominal pain to coma and death. In 2008, a survey of ready-to-eat (RTE) cassava-based snack foods was undertaken to determine levels of cyanogens measured as total hydrocyanic acid. This survey was undertaken in response to the New South Wales Food Authority being alerted to the detection of elevated levels of cyanogens in an RTE cassava-based snack food. This survey took 374 samples of RTE cassava chips available in the Australian marketplace. Significant variation in the levels of total hydrocyanic acid were observed in the 317 samples testing positive for cyanogens, with levels ranging from 13 to 165 mg of HCN equivalents per kg (mean value, 64.2 mg of HCN eq/kg for positive samples). The results from this survey serve as a timely warning for manufacturers of RTE cassava chips and other cassava-based snack foods to ensure there is tight control over the levels of cyanogens in the cassava ingredient. Evidence from this survey contributed to an amendment to the Australia New Zealand Food Standards Code, which now prescribes a maximum level for hydrocyanic acid in RTE cassava chips of 10 mg of HCN eq/kg, which aligns with the Codex Alimentarius Commission international standard for edible cassava flour.

  11. State transitions, hysteresis, and control parameters on DIII-D

    International Nuclear Information System (INIS)

    Thomas, D.M.; Groebner, R.J.; Carlstrom, T.N.; Osborne, T.H.; Petrie, T.W.

    1998-07-01

    The theory of turbulence decorrelation by ExB velocity shear is the leading candidate to explain the changes in turbulence and transport that are seen at the plasma edge at the L to H transition. Based on this, a key question is: What are the conditions or control parameters needed to begin the formation of the E r shear layer and thus trigger the L to H transition? On the DIII-D tokamak, the authors are attacking this question both through direct tests of the various theories and by trying to gain insight into the fundamental physics by investigating the control parameters which have a major effect on the power threshold. In this paper the authors describe results of studies on oscillating discharges where the plasma transitions continuously between L and H states. By following the dynamics of the plasma state through the forward and back transitions, they can represent the evolution of various control parameter candidates as a trajectory in various parametric spaces. The shape of these control curves can illustrate the specific nonlinearities governing the L-H transition problem, and under the proper conditions may be interpreted in the context of various phase-transition based models. In particular, the hysteresis exhibited in the various curves may help to clarify causality (what are the critical parameters) and may serve as tests of the models, given sufficient experimental accuracy. At present they are looking at T e , E r and ballooning/diamagnetic parameters as possible control parameter candidates

  12. Hydrocyanic acid content and growth rate of sorghum x sudangrass hybrid during fall

    Directory of Open Access Journals (Sweden)

    Flávia Fernanda Simili

    2013-08-01

    Full Text Available In central Brazil after soybean or other annual agricultural species is harvested, sorghum hybrids are planted in the fall in order to establish pastures for grazing animals. This study conducted for two consecutive years aimed at quantifying the contents of hydrocyanic acid in the leaves and determining plant height, forage dry matter yield and the leaf/stem ratio for sorghum hybrid 1P400 at different ages. Statistical analysis was performed by regression analysis based on plant age. Leaf HCN content decreased with plant growth, ranging from 205.0 and 230.3 mg HCN/100 g leaf DM at two weeks old to 5.9 and 6.1 mg HCN/100 g leaf DM at five weeks old in the first and second year, respectively. The average heights measured varied from 60 and 56 cm, in the 4th week, to 117 and 151 cm, in the 8th week, during the first and second experimental year, respectively. Forage mass increased linearly with age and displayed average of 1.411 and 1.637 kg DM/ha in the first year and, 2.905 and 3.640 kg DM/ha in the second year, during the 7th and 8th week, respectively. Leaf proportion decreased while stem increased linearly with plant age. The leaf/stem ratio decreased with plant growth, elongation and increasing stem weight. The sorghum hybrid should be grazed only after five weeks or when the plant height is above 80 cm, in order to avoid the risk of cyanide poisoning.

  13. Boundary layer turbulence in transitional and developed states

    Science.gov (United States)

    Park, George Ilhwan; Wallace, James M.; Wu, Xiaohua; Moin, Parviz

    2012-03-01

    Using the recent direct numerical simulations by Wu and Moin ["Transitional and turbulent boundary layer with heat transfer," Phys. Fluids 22, 85 (2010)] of a flat-plate boundary layer with a passively heated wall, statistical properties of the turbulence in transition at Reθ ≈ 300, from individual turbulent spots, and at Reθ ≈ 500, where the spots merge (distributions of the mean velocity, Reynolds stresses, kinetic energy production, and dissipation rates, enstrophy and its components) have been compared to these statistical properties for the developed boundary layer turbulence at Reθ = 1840. When the distributions in the transitional regions are conditionally averaged so as to exclude locations and times when the flow is not turbulent, they closely resemble the distributions in the developed turbulent state at the higher Reynolds number, especially in the buffer layer. Skin friction coefficients, determined in this conditional manner at the two Reynolds numbers in the transitional flow are, of course, much larger than when their values are obtained by including both turbulent and non-turbulent information there, and the conditional averaged values are consistent with the 1/7th power law approximation. An octant analysis based on the combinations of signs of the velocity and temperature fluctuations, u, v, and θ shows that the momentum and heat fluxes are predominantly of the mean gradient type in both the transitional and developed regions. The fluxes appear to be closely associated with vortices that transport momentum and heat toward and away from the wall in both regions of the flow. The results suggest that there may be little fundamental difference between the nonlinear processes involved in the formation of turbulent spots that appear in transition and those that sustain the turbulence when it is developed. They also support the view that the transport processes and the vortical structures that drive them in developed and transitional boundary

  14. Federal and state benefits for transition age youth.

    Science.gov (United States)

    Altman, Stephanie; O'Connor, Sarah; Anapolsky, Ellyce; Sexton, Laura

    2014-01-01

    While all children face challenges as they become adults, children with chronic medical conditions or disabilities face unique barriers in their transition to adulthood. Children, especially those who are low income and have special needs, are eligible for a range of supports including income supports, health care coverage, vocational and educational supports. These supports are critical to sound health because they ensure access to necessary medical services, while also offsetting the social determinants that negatively affect health. Unfortunately, as children transition into adulthood, eligibility for these benefits can change abruptly or even end entirely. If medical providers have a better understanding of five transition key dates, they can positively impact their patients' health by ensuring continuous coverage through the transition to adulthood. The key dates are as follows: (1) transition services for students with an Individualized Education Program (IEP) must begin by age 16 (in some states such as Illinois, these services must be in place by age 14 1/2); (2) at age 18, eligibility for income supports may change; (3) at age 19, eligibility for Medicaid may change; (4) at graduation, eligibility for educational supports will end unless steps are taken to extend those benefits until age 22; and (5) when individuals prepare to enter the workforce, they will become eligible for vocational rehabilitation services. With an understanding of these key transition dates and how to partner with social services and advocacy organizations on behalf of their patients, medical providers can help to ensure that transition-age patients retain the holistic social services and supports they need to protect their health.

  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. 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.

  17. 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.

  18. Charge states of ions, and mechanisms of charge ordering transitions

    Science.gov (United States)

    Pickett, Warren E.; Quan, Yundi; Pardo, Victor

    2014-07-01

    To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.

  19. Transitional millisecond pulsars in the low-level accretion state

    Science.gov (United States)

    Jaodard, Amruta D.; Hessels, Jason W. T.; Archibald, Anne; Bogdanov, Slavko; Deller, Adam; Hernandez Santisteban, Juan; Patruno, Alessandro; D'Angelo, Caroline; Bassa, Cees; Amruta Jaodand

    2018-01-01

    In the canonical pulsar recycling scenario, a slowly spinning neutron star can be rejuvenated to rapid spin rates by the transfer of angular momentum and mass from a binary companion star. Over the last decade, the discovery of three transitional millisecond pulsars (tMSPs) has allowed us to study recycling in detail. These systems transition between accretion-powered (X-ray) and rotation-powered (radio) pulsar states within just a few days, raising questions such as: what triggers the state transition, when does the recycling process truly end, and what will the radio pulsar’s final spin rate be? Systematic multi-wavelength campaigns over the last decade have provided critical insights: multi-year-long, low-level accretion states showing coherent X-ray pulsations; extremely stable, bi-modal X-ray light curves; outflows probed by radio continuum emission; a surprising gamma-ray brightening during accretion, etc. In my thesis I am trying to bring these clues together to understand the low-level accretion process that recycles a pulsar. For example, recently we timed PSR J1023+0038 in the accretion state and found it to be spinning down ~26% faster compared to the non-accreting radio pulsar state. We are currently conducting simultaneous multi-wavelength campaigns (XMM, HST, Kepler and VLA) to understand the global variability of the accretion flow, as well as high-energy Fermi-LAT observations to probe the gamma-ray emission mechanism. I will highlight these recent developments, while also presenting a broad overview of tMSPs as exciting new laboratories to test low-level accretion onto magnetized neutron stars.

  20. A United States regulator's perspective on the ongoing chlorofluorocarbon transition.

    Science.gov (United States)

    Meyer, R J

    1999-12-01

    The Food and Drug Administration (FDA) put in place a general ban on the use of chlorofluorocarbons for the products it regulates (medical devices, drugs, and foods) in 1978, exempting those products where chlorofluorocarbon use was determined to be essential for the public health. In the intervening years, as the international commitment to a full transition away from all chlorofluorocarbon use took shape under the Montreal Protocol, the FDA has worked with industry to facilitate the development and testing of alternative technologies and products for inhalation drug products. As these alternative products begin to move from testing through the approval process and into marketing, the FDA is working collaboratively with the Environmental Protection Agency, other governmental agencies, and nongovernmental stakeholders to develop a transition policy for the United States. The transition policy for metered dose inhalers must be one that achieves the dual aims of first protecting the patients who rely on these vital medical products, while also achieving the public health need of protecting the ozone layer. As a part of developing such a transition strategy, the FDA published an advance notice of proposed rulemaking (ANPRM) in March 1997. The ANPRM proposed mechanisms by which the FDA could determine when chlorofluorocarbon use in a drug product could no longer be considered essential. The ANPRM resulted in a large amount of valuable public debate and input. The FDA is now working to incorporate the knowledge gained from these public comments as it continues the rule-making process.

  1. Isotropic-nematic transition in shear flow: State selection, coexistence, phase transitions, and critical behavior

    Science.gov (United States)

    Olmsted, Peter D.; Goldbart, Paul M.

    1992-10-01

    Macroscopic fluid motion can have dramatic consequences near the isotropic-nematic transition in fluids of nematogens. We explore some of these consequences using both deterministic and stochastic descriptions involving coupled hydrodynamic equations of motion for the nematic order parameter and fluid velocity fields. By analyzing the deterministic equations of motion we identify the locally stable states of homogeneous nematic order and strain rate, thus determining the homogeneous nonequilibrium steady states which the fluid may adopt. By examining inhomogeneous steady states we construct the analog of a first-order phase boundary, i.e., a line in the nonequilibrium phase diagram spanned by temperature and applied stress, at which nonequilibrium states may coexist, and which terminates in a nonequilibrium analog of a critical point. From an analysis of the nematic order-parameter discontinuity across the coexistence line, along with properties of the interface between homogeneous states, we extract the analog of classical equilibrium critical behavior near the nonequilibrium critical point. We develop a theory of fluctuations about biaxial nonequilibrium steady states by augmenting the deterministic description with noise terms, to simulate the effect of thermal fluctuations. We use this description to discuss the scattering of polarized light by order-parameter fluctuations near the nonequilibrium critical point and also in weak shear flow near the equilibrium phase transition. We find that fluids of nematogens near an appropriate temperature and strain rate exhibit the analog of critical opalescence, the intensity of which is sensitive to the polarizations of the incident and scattered light, and to the precise form of the critical mode.

  2. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    Kienzl, E; Riederer, P; Jellinger, K; Wesemann, W [Krankenhaus der Stadt Wien-Lainz (Austria). Ludwig Boltzmann Inst. fuer Neurobiologie; Marburg Univ. (Germany, F.R.). Inst. fuer Physiologie II, Abt. fuer Neurochemie)

    1981-01-01

    Crude membrane preparations from the frontal cortex of controls and pakinsonian patients were used to demonstrate affinity changes of the specific /sup 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.

  4. Neutron transition densities for the 2+-8+ multiplet of states in 90Zr

    International Nuclear Information System (INIS)

    Onegin, M.S.; Plavko, A.V.

    2004-01-01

    Neutron transition densities for the 2 + -8 + levels in 90 Zr were extracted in the process of analyzing (p,p ' ) scattering at 400 MeV. They were compared with the calculated neutron transition densities and with the experimental proton transition densities. Radial distributions of the experimental neutron and proton transition densities for each state were found to be different. (orig.)

  5. 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...

  6. EFFECT OF CRUDE CASSAVA WATER EXTRACT AS A NATURAL HERBICIDE ON PROXIMATE COMPOSITION AND BIOACCUMULATION OF HYDROCYANIC ACID IN FOOD COMPONENTS OF COWPEA -VIGNA UNGUICULATA (L WALP

    Directory of Open Access Journals (Sweden)

    Olajumoke Oke FAYINMINNU

    2013-06-01

    Full Text Available This study was a field trial of two experiments to examine the effect of crude cassava water extract (CCWE as a natural post-emergence herbicide on nutritional quality and bioaccumulation of hydrocyanic acid in cowpea seeds. The spraying of CCWE on cowpea plants was carried out weekly for 5weeks. Treatments of CCWE at 25 and 50% concentrations of MS6 (Manihot Selection, TMS30555 (Tropical Manihot Selection and Bulk CCWE (different cassava varieties, hand weeded and unweeded (controls were laid in randomised complete block design with three replications respectively. At maturity, dry samples of cowpea `Ife brown` seeds were ground to fine powder and the proximate composition and bioaccumulation of hydrocyanic acid in the two experiments were determined. Significant variations (p0.05 among the herbicide treatments. It was therefore recommended that CCWE could be used as a natural post-emergence herbicide in cowpea production without altering the nutritional quality and residue of hydrocyanic acid in cowpea seeds.

  7. A MECHANISM FOR HYSTERESIS IN BLACK HOLE BINARY STATE TRANSITIONS

    International Nuclear Information System (INIS)

    Begelman, Mitchell C.; Armitage, Philip J.

    2014-01-01

    We suggest that the hysteretic cycle of black hole state transitions arises from two established properties of accretion disks: the increase in turbulent stress in disks threaded by a net magnetic field and the ability of thick (but not thin) disks to advect such a field radially. During quiescence, magnetic field loops are generated by the magnetorotational instability at the interface between the inner hot flow and outer thin disk. Vertical flux is advected into and accumulates stochastically within the inner flow, where it stimulates the turbulence so that α ∼ 1. The transition to a geometrically thin inner disk occurs when L ∼ α 2 L Edd ∼ L Edd , and the first ''thin'' disk to form is itself moderately thick, strongly magnetized, and able to advect field inward. These properties favor episodic jet production. As the accretion rate declines magnetic flux escapes, α decreases to α ∼ 0.01-0.1, and a hot inner flow is not re-established until L << L Edd . We discuss possible observational consequences of our scenario

  8. 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

  9. A Stochastic Description of Transition Between Granular Flow States

    International Nuclear Information System (INIS)

    Huang Decai; Sun Gang; Lu Kunquan

    2007-01-01

    Two-dimensional granular flow in a channel with small exit is studied by molecular dynamics simulations. We firstly define a key area near the exit, which is considered to be the choke area of the system. Then we observe the time variation of the local packing fraction and flow rate in this area for several fixed inflow rate, and find that these quantities change abruptly when the transition from dilute flow state to dense flow state happens. A relationship between the local flow rate and the local packing fraction in the key area is also given. The relationship is a continuous function under the fixed particle number condition, and has the characteristic that the flow rate has a maximum at a moderate packing fraction and the packing fraction is terminated at a high value with negative slope. By use of the relationship, the properties of the flow states under the fixed inflow rate condition are discussed in detail, and the discontinuities and the complex time variation behavior observed in the preexisting works are naturally explained by a stochastic process.

  10. Multi-state succession in wetlands: a novel use of state and transition models

    Science.gov (United States)

    Zweig, Christa L.; Kitchens, Wiley M.

    2009-01-01

    The complexity of ecosystems and mechanisms of succession are often simplified by linear and mathematical models used to understand and predict system behavior. Such models often do not incorporate multivariate, nonlinear feedbacks in pattern and process that include multiple scales of organization inherent within real-world systems. Wetlands are ecosystems with unique, nonlinear patterns of succession due to the regular, but often inconstant, presence of water on the landscape. We develop a general, nonspatial state and transition (S and T) succession conceptual model for wetlands and apply the general framework by creating annotated succession/management models and hypotheses for use in impact analysis on a portion of an imperiled wetland. The S and T models for our study area, Water Conservation Area 3A South (WCA3), Florida, USA, included hydrologic and peat depth values from multivariate analyses and classification and regression trees. We used the freeware Vegetation Dynamics Development Tool as an exploratory application to evaluate our S and T models with different management actions (equal chance [a control condition], deeper conditions, dry conditions, and increased hydrologic range) for three communities: slough, sawgrass (Cladium jamaicense), and wet prairie. Deeper conditions and increased hydrologic range behaved similarly, with the transition of community states to deeper states, particularly for sawgrass and slough. Hydrology is the primary mechanism for multi-state transitions within our study period, and we show both an immediate and lagged effect on vegetation, depending on community state. We consider these S and T succession models as a fraction of the framework for the Everglades. They are hypotheses for use in adaptive management, represent the community response to hydrology, and illustrate which aspects of hydrologic variability are important to community structure. We intend for these models to act as a foundation for further restoration

  11. 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).

  12. The phase transition to an inhomogeneous condensate state

    International Nuclear Information System (INIS)

    Voskresensky, D.N.

    1984-01-01

    The Lagrangian (free energy) of the model with a complex scalar order parameter in which the phase transition to an inhomogeneous condensate state exists is constructed in the coordinate representation. In the case of condensation of charged particles (for example paired electrons) interaction with the electromagnetic field is included. The excitation spectrum in the presence of the condensate is found. The oscillations are strongly anisotropic. It is shown that superfluidity is absent for an uncharged system but that the charged one has the property of superconductivity. The important role of thermal fluctuations is demonstrated. They drastically change the behaviour of the condensate system. The condensation in a finite system is considered. A study is carried out for the behaviour of an inhomogeneous condensate in magnetic field. It is shown that the inhomogeneous condensate is a type II superconductor with Ginzburg-Landau parameter kappa >> 1, but that the structure of the mixed state of the system is unusual - consisting of plane layers of the normal phase, when Hsub(c1)< H< H'sub(c2). The distribution of condensate in the strong magnetic field H'sub(c2)< H< Hsub(c2) is also studied. (Auth.)

  13. 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

    In the last few decades, identification of transition states has experienced significant growth in research interests from various scientific communities. As per the transition states theory, reaction paths and landscape analysis as well as many thermodynamic properties of biochemical systems can...... 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...... paradigm under a Molecular Memetic Computing (MMC) framework. In essence, the MMC is equipped with the tree-based representation of non-cyclic molecules and the covalent-bond-driven evolutionary operators, in addition to the typical backbone of memetic algorithms. Herein, we employ genetic algorithm...

  14. 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.

  15. 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

    1998-12-31

    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

  16. 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

  17. Three equations of state and their application to transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Tian Ronggang; Sun Jiuxun; Yang Wei; Yu Fei, E-mail: sjx@uestc.edu.c [Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054 (China)

    2010-10-15

    A modified generalized Morse (mGMSE) equation of state (EOS) is proposed that can incorporate the cohesive energy data correctly. It is compared with a four-parameter modified Rose (MR) EOS, which is proposed by following Rose's approach, and the Murnaghan (MNH) EOS. The MR, mGMSE and MNH EOSs are applied to five transition metals and then compared to the available experimental compression data. The results obtained show that for all pressure ranges, the mGMSE EOS fits experimental data most accurately. From a comparison of the variation in pressure and energy versus the compression ratio between MR and mGMSE EOSs, it is clear that the pressure and energy of the MR EOS oscillate both in the neighborhood of (V/V{sub 0}) {approx} 0.005 and in the range (V/V{sub 0})> 1. Generally speaking, the mGMSE EOS has many evident advantages over the other two EOSs, while the practical applications of the MR EOS are seriously limited because of physically incorrect oscillations.

  18. Three equations of state and their application to transition metals

    International Nuclear Information System (INIS)

    Tian Ronggang; Sun Jiuxun; Yang Wei; Yu Fei

    2010-01-01

    A modified generalized Morse (mGMSE) equation of state (EOS) is proposed that can incorporate the cohesive energy data correctly. It is compared with a four-parameter modified Rose (MR) EOS, which is proposed by following Rose's approach, and the Murnaghan (MNH) EOS. The MR, mGMSE and MNH EOSs are applied to five transition metals and then compared to the available experimental compression data. The results obtained show that for all pressure ranges, the mGMSE EOS fits experimental data most accurately. From a comparison of the variation in pressure and energy versus the compression ratio between MR and mGMSE EOSs, it is clear that the pressure and energy of the MR EOS oscillate both in the neighborhood of (V/V 0 ) ∼ 0.005 and in the range (V/V 0 )> 1. Generally speaking, the mGMSE EOS has many evident advantages over the other two EOSs, while the practical applications of the MR EOS are seriously limited because of physically incorrect oscillations.

  19. Three equations of state and their application to transition metals

    Science.gov (United States)

    Ronggang, Tian; Jiuxun, Sun; Wei, Yang; Fei, Yu

    2010-10-01

    A modified generalized Morse (mGMSE) equation of state (EOS) is proposed that can incorporate the cohesive energy data correctly. It is compared with a four-parameter modified Rose (MR) EOS, which is proposed by following Rose's approach, and the Murnaghan (MNH) EOS. The MR, mGMSE and MNH EOSs are applied to five transition metals and then compared to the available experimental compression data. The results obtained show that for all pressure ranges, the mGMSE EOS fits experimental data most accurately. From a comparison of the variation in pressure and energy versus the compression ratio between MR and mGMSE EOSs, it is clear that the pressure and energy of the MR EOS oscillate both in the neighborhood of (V/V0 ) ≈ 0.005 and in the range (V/V0 )> 1. Generally speaking, the mGMSE EOS has many evident advantages over the other two EOSs, while the practical applications of the MR EOS are seriously limited because of physically incorrect oscillations.

  20. Transition-state theory predicts clogging at the microscale

    Science.gov (United States)

    Laar, T. Van De; Klooster, S. Ten; Schroën, K.; Sprakel, J.

    2016-06-01

    Clogging is one of the main failure mechanisms encountered in industrial processes such as membrane filtration. Our understanding of the factors that govern the build-up of fouling layers and the emergence of clogs is largely incomplete, so that prevention of clogging remains an immense and costly challenge. In this paper we use a microfluidic model combined with quantitative real-time imaging to explore the influence of pore geometry and particle interactions on suspension clogging in constrictions, two crucial factors which remain relatively unexplored. We find a distinct dependence of the clogging rate on the entrance angle to a membrane pore which we explain quantitatively by deriving a model, based on transition-state theory, which describes the effect of viscous forces on the rate with which particles accumulate at the channel walls. With the same model we can also predict the effect of the particle interaction potential on the clogging rate. In both cases we find excellent agreement between our experimental data and theory. A better understanding of these clogging mechanisms and the influence of design parameters could form a stepping stone to delay or prevent clogging by rational membrane design.

  1. State-Transition Structures in Physics and in Computation

    Science.gov (United States)

    Petri, C. A.

    1982-12-01

    In order to establish close connections between physical and computational processes, it is assumed that the concepts of “state” and of “transition” are acceptable both to physicists and to computer scientists, at least in an informal way. The aim of this paper is to propose formal definitions of state and transition elements on the basis of very low level physical concepts in such a way that (1) all physically possible computations can be described as embedded in physical processes; (2) the computational aspects of physical processes can be described on a well-defined level of abstraction; (3) the gulf between the continuous models of physics and the discrete models of computer science can be bridged by simple mathematical constructs which may be given a physical interpretation; (4) a combinatorial, nonstatistical definition of “information” can be given on low levels of abstraction which may serve as a basis to derive higher-level concepts of information, e.g., by a statistical or probabilistic approach. Conceivable practical consequences are discussed.

  2. Extension of raw milk quality through supplementation of hydrocyanic acid from fresh cassava peel in dairy cattle diet

    Directory of Open Access Journals (Sweden)

    Supreena Srisaikham

    2017-12-01

    Full Text Available The objective of this study was to evaluate the effects on the extension of raw milk quality through supplementation of hydrocyanic acid (HCN levels from fresh cassava peel (FCPe in dairy cattle diet by increasing the milk thiocyanate (SCN concentration and lactoperoxidase (LP activity. The sample was twenty-four Holstein Friesian crossbred lactating dairy cows, averaging 87±31 days in milk (DIM, 13.4±2.9 kg of milk and 397±52 kg body weight (BW. All cows were fed the control diet with 6.5 kg/d of 21% crude protein (CP concentrate and ad libitum grass silage (GS. The treatments groups were as follows: 1 the control diet for the 1st group, the 2nd group received the control diet supplemented with 400 g/d of FCPe (75 ppm HCN and the 3rd group received the control diet supplemented with 800 g/d of FCPe (150 ppm HCN. The results showed that 800 g/h/d FCPe enhanced the efficiency of LP activity in raw milk to reduce total bacterial count (TBC and coliform count (CC; therefore, 400 g/h/d FCPe can be used in the concentrate for lactating dairy cows.

  3. 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.

  4. 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)

  5. Model of Ca(2+) Concentration Controlled by Sarcoplasmic Reticulum of Skeletal Muscle, Using the State Transition

    National Research Council Canada - National Science Library

    Yokota, M

    2001-01-01

    ...). This report proposed a model that represents Ca(2+) in a muscle cell controlled by the SR using a state transition probability model in which one state means that protein in the SR is binding ligands, and the other...

  6. 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.

  7. 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…

  8. 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...

  9. Digital soil mapping as a tool for quantifying state-and-transition models

    Science.gov (United States)

    Ecological sites and associated state-and-transition models (STMs) are rapidly becoming important land management tools in rangeland systems in the US and around the world. Descriptions of states and transitions are largely developed from expert knowledge and generally accepted species and community...

  10. 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,...

  11. Grassland to shrubland state transitions enhance carbon sequestration in the northern Chihuahuan Desert

    Science.gov (United States)

    M. D. Petrie; S. L. Collins; A. M. Swann; P. L. Ford; M. E. Litvak

    2015-01-01

    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...

  12. Atomic final-state effects in nuclear transitions

    International Nuclear Information System (INIS)

    Griffiths, A.; Vogel, P.

    1991-01-01

    The interaction of a nuclear gamma radiation with the atomic electron cloud gives rise to a phase shift in the nuclear electromagnetic transition amplitude. The resulting interference parameters ξ(πL) are of significance to the analysis of time-reversal experiments. We calculate these parameters for E1, E2, E3, M1, and M2 gamma transitions in a number of nuclei. We also discuss the implication of these results for simultaneous parity- and time-reversal-violating experiments

  13. 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.

  14. Pediatricians Transitioning Practices, Youth With Special Health Care Needs in New York State.

    Science.gov (United States)

    Davidson, Lynn F; Chhabra, Rosy; Cohen, Hillel W; Lechuga, Claudia; Diaz, Patricia; Racine, Andrew

    2015-10-01

    To assess current practices of New York State pediatricians as they transition youth with special health care needs to adult-oriented medical care. A survey of New York State pediatricians included 6 critical steps from 2002 consensus statement, 11 essential steps adapted from recent literature, and questions targeting age of starting transition and availability of transition policy. Of 181 respondents, only 11% have a transition policy. Most assist patients in transition process; identify an adult provider (92%); and create portable medical summary (57%). Only 3% start planning process at recommended age. No respondents are compliant with all 6 critical steps; subspecialists were more likely to report compliance to more than 4 steps. Participating pediatricians are making gains, yet effort is needed, to incorporate the essential steps into practice for transitioning youth with special health care needs. Recognition of barriers, use of electronic tools, and clarifying subspecialist's approach, may improve compliance with transition recommendations. © The Author(s) 2015.

  15. Lithuanian health care in transitional state: ethical problems

    Directory of Open Access Journals (Sweden)

    Žekas Romualdas

    2005-11-01

    Full Text Available Abstract Background Throughout the economic and political reforms in post-communist countries, significant changes have also occurred in public morality. One of the tasks of the Lithuanian health policy is to create mechanisms for strengthening the significance of ethical considerations in the decision-making processes concerning health care of individuals and groups of individuals, as well as considering the positions of physicians and the health care system itself in a general way. Thus, health care ethics could be analyzed at two levels: the micro level (the ethics of doctor-patient relationships and the macro level (the ethics of health policy-making, which can be realized by applying the principles of equal access, reasonable quality, affordable care and shared responsibilities. To date, the first level remains dominant, but the need arises for our attention to refocus now from the micro level to the patterns of managing and delivering care, managing the health care resources, and conducting business practices. Discussion In attempting to increase the efficiency of health services in Lithuania, a common strategy has been in place for the last fifteen years. Decentralization and privatization have been implemented as part of its policy to achieve greater efficiency. Although decentralization in theory is supposed to improve efficiency, in practice the reform of decentralization has still to be completely implemented in Lithuania. Debates on health policy in Lithuania also include the issue of private versus public health care. Although the approach of private health care is changing in a positive way, it is obvious that reduced access to health services is the most vulnerable aspect. In the Lithuanian Health Program adopted in July 1998, the target of equity was stressed, stating that by 2010, differences in health and health care between various socio-economic groups should be reduced by 25%. Summary The restructuring of health care system

  16. Lithuanian health care in transitional state: ethical problems.

    Science.gov (United States)

    Jakusovaite, Irayda; Darulis, Zilvinas; Zekas, Romualdas

    2005-11-09

    Throughout the economic and political reforms in post-communist countries, significant changes have also occurred in public morality. One of the tasks of the Lithuanian health policy is to create mechanisms for strengthening the significance of ethical considerations in the decision-making processes concerning health care of individuals and groups of individuals, as well as considering the positions of physicians and the health care system itself in a general way. Thus, health care ethics could be analyzed at two levels: the micro level (the ethics of doctor-patient relationships) and the macro level (the ethics of health policy-making, which can be realized by applying the principles of equal access, reasonable quality, affordable care and shared responsibilities). To date, the first level remains dominant, but the need arises for our attention to refocus now from the micro level to the patterns of managing and delivering care, managing the health care resources, and conducting business practices. In attempting to increase the efficiency of health services in Lithuania, a common strategy has been in place for the last fifteen years. Decentralization and privatization have been implemented as part of its policy to achieve greater efficiency. Although decentralization in theory is supposed to improve efficiency, in practice the reform of decentralization has still to be completely implemented in Lithuania. Debates on health policy in Lithuania also include the issue of private versus public health care. Although the approach of private health care is changing in a positive way, it is obvious that reduced access to health services is the most vulnerable aspect. In the Lithuanian Health Program adopted in July 1998, the target of equity was stressed, stating that by 2010, differences in health and health care between various socio-economic groups should be reduced by 25%. The restructuring of health care system in Lithuania should be based on a balance between

  17. Hybrid phase transition into an absorbing state: Percolation and avalanches

    Science.gov (United States)

    Lee, Deokjae; Choi, S.; Stippinger, M.; Kertész, J.; Kahng, B.

    2016-04-01

    Interdependent networks are more fragile under random attacks than simplex networks, because interlayer dependencies lead to cascading failures and finally to a sudden collapse. This is a hybrid phase transition (HPT), meaning that at the transition point the order parameter has a jump but there are also critical phenomena related to it. Here we study these phenomena on the Erdős-Rényi and the two-dimensional interdependent networks and show that the hybrid percolation transition exhibits two kinds of critical behaviors: divergence of the fluctuations of the order parameter and power-law size distribution of finite avalanches at a transition point. At the transition point global or "infinite" avalanches occur, while the finite ones have a power law size distribution; thus the avalanche statistics also has the nature of a HPT. The exponent βm of the order parameter is 1 /2 under general conditions, while the value of the exponent γm characterizing the fluctuations of the order parameter depends on the system. The critical behavior of the finite avalanches can be described by another set of exponents, βa and γa. These two critical behaviors are coupled by a scaling law: 1 -βm=γa .

  18. 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)

  19. 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...... of the TS geometry on the flexibility of the system has been probed by fixing layers of atoms around the active site and using increasingly larger nonbonded cutoffs. The variability over the 20 structures is found to decrease as the system is made more flexible. Relative energies have been calculated...... 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...

  20. Parameter optimization for transitions between memory states in small arrays of Josephson junctions

    Energy Technology Data Exchange (ETDEWEB)

    Rezac, Jacob D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computing and Computational Sciences Directorate; Univ. of Delaware, Newark, DE (United States). Dept. of Mathematical Sciences; Imam, Neena [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computing and Computational Sciences Directorate; Braiman, Yehuda [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computing and Computational Sciences Directorate; ; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Mechanical, Aerospace, and Biomedical Engineering

    2017-01-11

    Coupled arrays of Josephson junctions possess multiple stable zero voltage states. Such states can store information and consequently can be utilized for cryogenic memory applications. Basic memory operations can be implemented by sending a pulse to one of the junctions and studying transitions between the states. In order to be suitable for memory operations, such transitions between the states have to be fast and energy efficient. Here in this article we employed simulated annealing, a stochastic optimization algorithm, to study parameter optimization of array parameters which minimizes times and energies of transitions between specifically chosen states that can be utilized for memory operations (Read, Write, and Reset). Simulation results show that such transitions occur with access times on the order of 10–100 ps and access energies on the order of 10-19–5×10-18 J. Numerical simulations are validated with approximate analytical results.

  1. 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.

  2. Chaotic Dynamics Mediates Brain State Transitions, Driven by Changes in Extracellular Ion Concentrations

    DEFF Research Database (Denmark)

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

    2017-01-01

    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...... 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...

  3. 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.

  4. Identifying transition rates of ionic channels via observations at a single state

    CERN Document Server

    Deng Ying Chun; Qian Min Ping; Feng Jian Feng

    2003-01-01

    We consider how to determine all transition rates of an ion channel when it can be described by a birth-death chain or a Markov chain on a star-graph with continuous time. It is found that all transition rates are uniquely determined by the distribution of its lifetime and death-time histograms at a single state. An algorithm to calculate the transition rates exactly, based on the statistics of the lifetime and death-time of the Markov chain at the state, is provided. Examples to illustrate how an ion channel activity is fully determined by the observation of a single state of the ion channel are included.

  5. Identifying transition rates of ionic channels via observations at a single state

    International Nuclear Information System (INIS)

    Deng Yingchun; Peng Shenglun; Qian Minping; Feng Jianfeng

    2003-01-01

    We consider how to determine all transition rates of an ion channel when it can be described by a birth-death chain or a Markov chain on a star-graph with continuous time. It is found that all transition rates are uniquely determined by the distribution of its lifetime and death-time histograms at a single state. An algorithm to calculate the transition rates exactly, based on the statistics of the lifetime and death-time of the Markov chain at the state, is provided. Examples to illustrate how an ion channel activity is fully determined by the observation of a single state of the ion channel are included

  6. Identifying transition rates of ionic channels via observations at a single state

    Energy Technology Data Exchange (ETDEWEB)

    Deng Yingchun [School of Mathematics, Peking University, Beijing (China); Peng Shenglun [School of Mathematics, Peking University, Beijing (China); Qian Minping [School of Mathematics, Peking University, Beijing (China); Feng Jianfeng [COGS, Sussex University, Brighton (United Kingdom)

    2003-02-07

    We consider how to determine all transition rates of an ion channel when it can be described by a birth-death chain or a Markov chain on a star-graph with continuous time. It is found that all transition rates are uniquely determined by the distribution of its lifetime and death-time histograms at a single state. An algorithm to calculate the transition rates exactly, based on the statistics of the lifetime and death-time of the Markov chain at the state, is provided. Examples to illustrate how an ion channel activity is fully determined by the observation of a single state of the ion channel are included.

  7. 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

  8. High-spin states and coexisting states in the Pt-Au transition region

    International Nuclear Information System (INIS)

    Riedinger, L.L.; Carpenter, M.P.; Courtney, L.H.; Janzen, V.P.; Schmitz, W.

    1986-01-01

    High-spin states in the N = 104 to 108 region have been studied by in-beam spectroscopy techniques in a number of Ir, Pt, and Au nuclei. These measurements have been performed at tandem Van de Graaff facilities at the Oak Ridge National Laboratory and at McMaster University. Through comparison of band crossings in a variety of odd-A and even-A nuclei, we are able to assign the first neutron and first proton alignment processes, which are nearly degenerate for 184 Pt. These measurements yield the trend of these crossing frequencies with N and Z in this region. Knowledge of this trend is important, since these crossing frequencies can give an estimate of how the shape parameters vary across this transitional region. 22 refs., 7 figs., 1 tab

  9. 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)

  10. Change of State of a Dynamical Unit in the Transition of Coherence

    International Nuclear Information System (INIS)

    Yang Yan-Jin; Du Ru-Hai; Wang Sheng-Jun; Jin Tao; Qu Shi-Xian

    2015-01-01

    The change of state of one map in the network of nonlocal coupled logistic maps at the transition of coherence is studied. With the increase of coupling strength, the network dynamics transits from the incoherent state into the coherent state. In the process, the iteration of the map first changes from chaos to period state, then from periodic to chaotic state again. For the periodic doubling bifurcations, similar to an isolated map, the largest Lyapunov exponent tends to zero from a negative value. However, the states of coupled maps exhibit complex behavior rather than converge to a few fixed values. The behavior brings a new chimera state of coupled logistic maps. The bifurcation diagram is identical to the phase order of maps iterations. For the bifurcation between 1-band and multi-band chaos, the symmetry of chaotic bands emerges and the transition of the order of iteration direction occurs

  11. Study on State Transition Method Applied to Motion Planning for a Humanoid Robot

    Directory of Open Access Journals (Sweden)

    Xuyang Wang

    2008-11-01

    Full Text Available This paper presents an approach of motion planning for a humanoid robot using a state transition method. In this method, motion planning is simplified by introducing a state-space to describe the whole motion series. And each state in the state-space corresponds to a contact state specified during the motion. The continuous motion is represented by a sequence of discrete states. The concept of the transition between two neighboring states, that is the state transition, can be realized by using some traditional path planning methods. Considering the dynamical stability of the robot, a state transition method based on search strategy is proposed. Different sets of trajectories are generated by using a variable 5th-order polynomial interpolation method. After quantifying the stabilities of these trajectories, the trajectories with the largest stability margin are selected as the final state transition trajectories. Rising motion process is exemplified to validate the method and the simulation results show the proposed method to be feasible and effective.

  12. Steps for Implementing a State-Level Professional Development Plan for Secondary Transition

    Science.gov (United States)

    Mazzotti, Valerie L.; Rowe, Dawn A.; Simonsen, Monica; Boaz, Bonnie; VanAvery, Cynthia

    2018-01-01

    To scale up and sustain the use of evidence-based practices, it is imperative that state education agencies systematically implement professional development that represents best practice. By delivering quality professional development to local districts, it is more likely that transition personnel will implement transition programs and practices…

  13. Observation of electric quadrupole transitions to Rydberg nd states of ultracold rubidium atoms

    NARCIS (Netherlands)

    Tong, D.; Farooqi, S.M.; Kempen, van E.G.M.; Pavlovic, Z.; Stanojevic, J.; Coté, R.; Eyler, E.E.; Gould, P.L.

    2009-01-01

    We report the observation of dipole-forbidden, but quadrupole-allowed, one-photon transitions to high-Rydberg states in Rb. Using pulsed uv excitation of ultracold atoms in a magneto-optical trap, we excite 5s¿nd transitions over a range of principal quantum numbers n=27–59. Compared to

  14. Equation of state description of the dark energy transition between quintessence and phantom regimes

    International Nuclear Information System (INIS)

    Stefancic, Hrvoje

    2006-01-01

    The dark energy crossing of the cosmological constant boundary (the transition between the quintessence and phantom regimes) is described in terms of the implicitly defined dark energy equation of state. The generalizations of the models explicitly constructed to exhibit the crossing provide the insight into the cancellation mechanism which makes the transition possible

  15. Absolute E0 and E2 transition rates and collective states in 116Sn

    International Nuclear Information System (INIS)

    Kantele, J.; Julin, R.; Luontama, M.; Passoja, A.; Poikolainen, T.; Baecklin, A.; Jonsson, N.-G.

    1978-08-01

    Absolute E0 and E2 transition rates in 116 Sn have been measured using several newly developed techniques. Many E2 transitions are observed to have a collective character with B(E2) values of up to 60 W.u. The presence of deformed excited states in 116 Sn is discussed in view of the results obtained. (author)

  16. Estimation and asymptotic theory for transition probabilities in Markov Renewal Multi–state models

    NARCIS (Netherlands)

    Spitoni, C.; Verduijn, M.; Putter, H.

    2012-01-01

    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

  17. Formation of a Ξ-hypernucleus and transitions to double-Λ states

    International Nuclear Information System (INIS)

    Ikeda, Kiyomi; Takahashi, Miho; Fukuda, Tomokazu; Motoba, Toshio; Yamamoto, Yasuo.

    1993-06-01

    A scenario is given for the formation of Ξ - states and the transitions to states with double-Λ in anticipation of observations, especially in the KEK-E224 experiment. First, the production cross sections of Ξ - hypernuclear states by (K - , K + ) reactions are calculated within the framework of the distorted-wave impulse approximation. Next, the transition rates from Ξ - hypernuclear states to possible double-Λ states are obtained, which are closely related to single- and double-Λ emissions after the Ξ - p→ΛΛ conversion in nuclei. (author)

  18. 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.

  19. Finite-time quantum-to-classical transition for a Schroedinger-cat state

    International Nuclear Information System (INIS)

    Paavola, Janika; Hall, Michael J. W.; Paris, Matteo G. A.; Maniscalco, Sabrina

    2011-01-01

    The transition from quantum to classical, in the case of a quantum harmonic oscillator, is typically identified with the transition from a quantum superposition of macroscopically distinguishable states, such as the Schroedinger-cat state, into the corresponding statistical mixture. This transition is commonly characterized by the asymptotic loss of the interference term in the Wigner representation of the cat state. In this paper we show that the quantum-to-classical transition has different dynamical features depending on the measure for nonclassicality used. Measures based on an operatorial definition have well-defined physical meaning and allow a deeper understanding of the quantum-to-classical transition. Our analysis shows that, for most nonclassicality measures, the Schroedinger-cat state becomes classical after a finite time. Moreover, our results challenge the prevailing idea that more macroscopic states are more susceptible to decoherence in the sense that the transition from quantum to classical occurs faster. Since nonclassicality is a prerequisite for entanglement generation our results also bridge the gap between decoherence, which is lost only asymptotically, and entanglement, which may show a ''sudden death''. In fact, whereas the loss of coherences still remains asymptotic, we emphasize that the transition from quantum to classical can indeed occur at a finite time.

  20. 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 ...

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 40 CFR 70.4 - State program submittals and transition.

    Science.gov (United States)

    2010-07-01

    ... description in narrative form of the scope, structure, coverage, and processes of the State program. (ii) A description of the organization and structure of the agency or agencies that will have responsibility for... strategies). (5) A complete description of the State's compliance tracking and enforcement program or...

  6. Walking associated with public transit: moving toward increased physical activity in the United States.

    Science.gov (United States)

    Freeland, Amy L; Banerjee, Shailendra N; Dannenberg, Andrew L; Wendel, Arthur M

    2013-03-01

    We assessed changes in transit-associated walking in the United States from 2001 to 2009 and documented their importance to public health. We examined transit walk times using the National Household Travel Survey, a telephone survey administered by the US Department of Transportation to examine travel behavior in the United States. People are more likely to transit walk if they are from lower income households, are non-White, and live in large urban areas with access to rail systems. Transit walkers in large urban areas with a rail system were 72% more likely to transit walk 30 minutes or more per day than were those without a rail system. From 2001 to 2009, the estimated number of transit walkers rose from 7.5 million to 9.6 million (a 28% increase); those whose transit-associated walking time was 30 minutes or more increased from approximately 2.6 million to 3.4 million (a 31% increase). Transit walking contributes to meeting physical activity recommendations. Study results may contribute to transportation-related health impact assessment studies evaluating the impact of proposed transit systems on physical activity, potentially influencing transportation planning decisions.

  7. MARKETING PLANNING: STATE OF THE ARTIN A TRANSITIONAL ECONOMY

    Directory of Open Access Journals (Sweden)

    Tamara Jovanov Marjanova

    2014-07-01

    Full Text Available 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. Datawasobtainedfromprimary and secondaryresearch. Primary research was conducted in the food, i.e. confectionery industry, with two techniques – survey and interview with the managers of 38% of the registered companies in the industry. Secondary research was based onbooks, journals, web-cites.The analysiswasexecutedwith IBM SPSS 19. Conclusionsare provided through descriptive and deductive statistical analysis. The findings show that the companies have multiple weaknesses in the marketing planning process (continuous formal marketing planning occurs rarely, there is lack of knowledge regarding the systematic planning process and a tendency of misuse of analytical tools. Additionally, a connection and dependence of business performance on continuous formal marketing planning was found. Limitations arise from the sample size and the (one chosen industry sector. However, there are evident practical and social implicationswhich can contribute to better competitiveness:possibilities for correction of current practices and development of a systematic marketing planning process. This research is of a great value on a national level because it is one of few that analyzes this subject through primary data. Also, the results can be consulted by researchers and practitioners from other transitional economies.

  8. Glass Transitions in a Monatomic Liquid with Two Glassy States

    Science.gov (United States)

    Gordon, Andrew; Giovambattista, Nicolas

    2014-04-01

    We perform out-of-equilibrium molecular dynamics simulations of a monatomic liquid that exhibits liquid and glass polymorphism, with two distinct glasses, low- (LDA) and high-density (HDA) amorphous solids. By performing isobaric heating simulations of LDA and HDA at different pressures, we determine (a) the glass transition temperature of LDA and HDA, TgLDA(P) and TgHDA(P), as well as (b) the corresponding glass-glass transformation temperatures, TLDA-HDA(P) and THDA-LDA(P). It is found that TgLDA(P) is anomalous; i.e., it decreases with increasing pressure, while TgHDA(P) increases with increasing pressure. Interestingly, the TgLDA(P) and TLDA-HDA(P) loci, as well as the TgHDA(P) and THDA-LDA(P) loci, constitute smooth single lines in the P -T plane, suggesting that heating-induced glass-glass and glass transitions are related. We discuss the present results in the context of water experiments and simulations.

  9. 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

  10. Topological quantum phase transitions and edge states in spin-orbital coupled Fermi gases.

    Science.gov (United States)

    Zhou, Tao; Gao, Yi; Wang, Z D

    2014-06-11

    We study superconducting states in the presence of spin-orbital coupling and Zeeman field. It is found that a phase transition from a Fulde-Ferrell-Larkin-Ovchinnikov state to the topological superconducting state occurs upon increasing the spin-orbital coupling. The nature of this topological phase transition and its critical property are investigated numerically. Physical properties of the topological superconducting phase are also explored. Moreover, the local density of states is calculated, through which the topological feature may be tested experimentally.

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

    Indian Academy of Sciences (India)

    Bhoomika Maheshwari

    2017-10-26

    Oct 26, 2017 ... Rapid Communication: v = 2 seniority changing ... has been extensively used to understand various system- .... states. This understanding supports the previous inter- ..... Financial support from the Ministry of Human Resource.

  12. Superconducting states and depinning transitions of Josephson ladders

    International Nuclear Information System (INIS)

    Barahona, M.; Strogatz, S.H.; Orlando, T.P.

    1998-01-01

    We present analytical and numerical studies of pinned superconducting states of open-ended Josephson ladder arrays, neglecting inductances but taking edge effects into account. Treating the edge effects perturbatively, we find analytical approximations for three of these superconducting states emdash the no-vortex, fully frustrated, and single-vortex states emdash as functions of the dc bias current I and the frustration f. Bifurcation theory is used to derive formulas for the depinning currents and critical frustrations at which the superconducting states disappear or lose dynamical stability as I and f are varied. These results are combined to yield a zero-temperature stability diagram of the system with respect to I and f. To highlight the effects of the edges, we compare this dynamical stability diagram to the thermodynamic phase diagram for the infinite system where edges have been neglected. We briefly indicate how to extend our methods to include self-inductances. copyright 1998 The American Physical Society

  13. The United States and China in Power Transition

    Science.gov (United States)

    2011-12-01

    requirement for a state is survival. In an international system where states operate under anarchy (without a higher authority above them) and each...See Bon- nie S. Glaser and Evan S. Medeiros, “The Changing Ecology of Foreign Policy-making in China: the Ascension and Demise of the Theory of...enticement of foreign investment,163 increased efforts on ecologi - cal protection (such as reforestation164), promotion of education,165 and

  14. 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.

  15. 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)

  16. Employment outcomes of transition-aged adults with autism spectrum disorders: a state of the States report.

    Science.gov (United States)

    Burgess, Sloane; Cimera, Robert E

    2014-01-01

    The primary purpose of this study was to evaluate the employment outcomes of transition-aged adults with autism spectrum disorders (ASD) served by vocational rehabilitation services (VR) over the last 10 years by state. A secondary purpose was to compare employment outcomes of individuals with ASD to those of the overall transition-aged population served by VR for the same time period. Although there was variability both within and among states, the results of this study indicate that, over time, the number of young adults with ASD seeking VR services has increased; however, employment outcomes including the percent of adults with ASD achieving employment, the number of hours worked, and wages earned have not improved for this group. The cost to provide VR services to transition-aged adults with ASD was relatively stable over time. Transition-aged adults with ASD were more likely to become successfully employed as a result of receiving VR services than the overall population of transition-aged adults served by VR. However, the employed transition-aged adults consistently worked fewer hours and earned lower wages than those in the overall population. Factors that may influence variability within and among states, and between groups, and implications for research and practice are discussed.

  17. 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.

  18. 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 ...

  19. 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

  20. Aql X-1 transition towards the soft (banana) state accompanied by radio/NIR detection

    Science.gov (United States)

    Sivakoff, G. R.; Miller-Jones, J.; Fox, O.; Linares, M.; Altamirano, D.; Russell, D.

    2009-11-01

    The currently active neutron star transient and atoll source Aql X-1 (Linares et al., ATEL #2288) has begun the transition from the hard (extreme island) state to the soft (banana) state (Rodriguez et al. ATEL #2299). This transition likely began around 2009 Nov 15 (MJD = 55150). The latest RXTE PCA observation (2009 Nov 17, MJD=55152.17+/-0.02, 2-60 keV fractional rms variability amplitude of ~11% for 0.1-10 Hz) indicates that the source is in the intermediate (island) state.

  1. Cygnus X-3 transition from the ultrasoft to the hard state

    DEFF Research Database (Denmark)

    Beckmann, V.; Soldi, S.; Belanger, G.

    2007-01-01

    Aims. The nature of Cygnus X-3 is still not understood well. This binary system might host a black hole or a neutron star. Recent observations by INTEGRAL have shown that Cygnus X- 3 was again in an extremely ultrasoft state. Here we present our analysis of the transition from the ultrasoft state...

  2. E2 transition probabilities between Nilsson states in odd-A nuclei

    International Nuclear Information System (INIS)

    Krpic, D.K.; Savic, I.M.; Anicin, I.V.

    1976-01-01

    Presented here are the matrices needed for the calculation of E2 transition probabilities between all pairs of Nilsson states with ΔN = 0 and ΔK = 0, 1, 2. The needed coefficients of states are tabulated by Nilsson and by Davidson

  3. Glauber amplitudes for transitions from low lying states in hydrogen atom by charged particle impact

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, S; Srivastava, M K [Roorkee Univ. (India). Dept. of Physics

    1977-07-01

    The Glauber amplitudes for the general transition nlm ..-->.. n'1'm' in charged particle - hydrogen atom collisions have been obtained in the form of a one-dimensional integral. The final expression involves only a few hypergeometric functions if n is not too large and is particularly suited to study excitation to highly excited states from a low lying state.

  4. 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 ...

  5. 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

  6. Teor de ácido cianídrico na polpa das raízes dos aipins Hydrocyanic acid content in the core of cassava

    Directory of Open Access Journals (Sweden)

    Araken Soares Pereira

    1960-01-01

    Full Text Available Foram efetuados estudos visando determinar o teor de ácido cianídrico em mandioca. Para isso foram analisadas sete variedades mansas dentre as mais conhecidas, e duas variedades bravas, estudando-se a variação entre variedades, plantas, épocas de colheita e tamanho de raízes. Os resultados obtidos permitem concluir que há grandes diferenças entre o grupo das variedades mansas e o das variedades bravas; dentre aquelas destacaram-se a Vassourinha, a Tatu e a Branca do Pomar, com teores mais elevados. Mesmo assim, tôdas elas poderão ser utilizadas na alimentação humana sem riscos de envenenamento, após cozimento. As diferenças entre plantas, época de colheita e tamanho de raízes não foram estatisticamente significantes, o que permitirá, no futuro, a adoção de sistemas mais simples de amostragem.Studies were made to evaluate the content of hydrocyanic acid in the core of cassava roots. Seven varieties of the sweet cassava group and two varieties of the bitter type were analysed in order to evaluate the differences between plants, size of roots and age of plants. The results obtained point out large differences between the two groups. Among the edible varieties, Vassourinha, Tatu and Branco do Pomar presented a high amount of hydrocyanic acid. Nevertheless they con be safely used as human food, after cooking. Since no statistical differences were found between plants, size of roots and age, the sampling technique will be much easier in the future.

  7. State transitions in the 2001/2002 outburst of XTE J1650-500

    International Nuclear Information System (INIS)

    Rossi, S.; Homan, J.; Miller, J.M.; Belloni, T.

    2004-01-01

    We present a study of the X-ray transient and black hole candidate XTE J1650-500 during its 2001/2002 outburst. The source made two state transitions between the hard and soft states, at luminosity levels that differ by a factor of ∼5-10. The first transition, between hard and soft, lasted for ∼30 days and showed two parts; one part in which the spectral properties evolve smoothly away from the hard state and another that we identify as the 'steep power law state'. The two parts showed different behavior of the Fe K emission line and QPO frequencies. The second transition, from soft to hard, lasted only ∼15 days and showed no evidence of the presence of the 'steep power law state'. Comparing observations from the early rise and the decay of the outburst, we conclude that the source can be in the hard state in a range of more than 10 4 in luminosity. We briefly discuss the state transitions in the framework of a two-flow model

  8. 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.

  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. 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...

  11. Phase Transitions in Definite Total Spin States of Two-Component Fermi Gases.

    Science.gov (United States)

    Yurovsky, Vladimir A

    2017-05-19

    Second-order phase transitions have no latent heat and are characterized by a change in symmetry. In addition to the conventional symmetric and antisymmetric states under permutations of bosons and fermions, mathematical group-representation theory allows for non-Abelian permutation symmetry. Such symmetry can be hidden in states with defined total spins of spinor gases, which can be formed in optical cavities. The present work shows that the symmetry reveals itself in spin-independent or coordinate-independent properties of these gases, namely as non-Abelian entropy in thermodynamic properties. In weakly interacting Fermi gases, two phases appear associated with fermionic and non-Abelian symmetry under permutations of particle states, respectively. The second-order transitions between the phases are characterized by discontinuities in specific heat. Unlike other phase transitions, the present ones are not caused by interactions and can appear even in ideal gases. Similar effects in Bose gases and strong interactions are discussed.

  12. Visualization of the Differential Transition State Stabilization within the Active Site Environment

    Directory of Open Access Journals (Sweden)

    Jerzy Leszczynski

    2004-05-01

    Full Text Available Abstract: Increasing interest in the enzymatic reaction mechanisms and in the nature of catalytic effects in enzymes causes the need of appropriate visualization methods. A new interactive method to investigate catalytic effects using differential transition state stabilization approach (DTSS [1, 2] is presented. The catalytic properties of the active site of cytidine deaminase (E.C. 3.5.4.5 is visualized in the form of differential electrostatic properties. The visualization was implemented using scripting interface of VMD [3]. Cumulative Atomic Multipole Moments (CAMM [4,5,6] were utilized for efficient yet accurate evaluation of the electrostatic properties. The implementation is efficient enough for interactive presentation of catalytic effects in the active site of the enzyme due to transition state or substrate movement. This system of visualization of DTTS approach can be potentially used to validate hypotheses regarding the catalytic mechanism or to study binding properties of transition state analogues.

  13. 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

  14. Transitions between states of labor-force participation among older Israelis

    OpenAIRE

    Achdut, Leah; Tur-Sinai, Aviad; Troitsky, Rita

    2014-01-01

    The study examines the labor-force behavior of Israelis at older ages, focusing on the determinants of the transitions between states of labor-force participation between 2005 and 2010. The study uses panel data from the first two waves of the SHARE-Israel longitudinal survey. A multinomial logit model is used to examine the impact of sociodemographic characteristics, health state, and economic resources on labor-force transitions of people aged 50–67. The results emphasize the role of age an...

  15. 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.

  16. 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.

  17. 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.

  18. Lifetime measurements and dipole transition rates for superdeformed states in {sup 190}Hg.

    Energy Technology Data Exchange (ETDEWEB)

    Amro, H.

    1999-03-24

    The Doppler-shift attenuation method was used to measure life-times of superdeformed (SD) states for both the yrast and the first excited superdeformed band of {sup 190}Hg. Intrinsic quadruple moments Q{sub 0} were extracted. For the first time, the dipole transition rates have been extracted for the inter-band transitions which connect the excited SD band to the yrast states in the second minimum. The results support the interpretation of the excited SD band as a rotational band built on an octupole vibration.

  19. Lifetime measurements and dipole transition rates for superdeformed states in 190Hg

    International Nuclear Information System (INIS)

    Amro, H.

    1999-01-01

    The Doppler-shift attenuation method was used to measure life-times of superdeformed (SD) states for both the yrast and the first excited superdeformed band of 190 Hg. Intrinsic quadruple moments Q 0 were extracted. For the first time, the dipole transition rates have been extracted for the inter-band transitions which connect the excited SD band to the yrast states in the second minimum. The results support the interpretation of the excited SD band as a rotational band built on an octupole vibration

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Romania - New E.U. Member State, A New Phase of Its Transition

    Directory of Open Access Journals (Sweden)

    Marius PROFIROIU

    2011-06-01

    Full Text Available Ever since Romania started its transition in the 1990s, it consistently scored poorly in various comparative performance assessments aimed at rating developing countries. In this paper we analyze whether Romania has managed to overcome the transition period or not, by pointing out both the drawbacks as well as the progress that has been made over the transition period, but most of all since our accession to the European Union in 2007. We discuss the concept of good governance for a new EU member state, by focusing on the state of public governance in Romania, but also addressing the other two important actors in the society, the private sector and the civil society.

  5. Transition state theory approach to polymer escape from a one dimensional potential well.

    Science.gov (United States)

    Mökkönen, Harri; Ikonen, Timo; Ala-Nissila, Tapio; Jónsson, Hannes

    2015-06-14

    The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynamical simulations. The minimum energy path of the transitions becomes flat and the dynamics diffusive for long polymers making the Kramers-Langer estimate poor. However, TST with dynamical corrections based on short time trajectories started at the transition state gives rate constant estimates that agree within a factor of two with the molecular dynamics simulations over a wide range of bead coupling constants and polymer lengths. The computational effort required by the TST approach does not depend on the escape rate and is much smaller than that required by molecular dynamics simulations.

  6. Experiences of Nigerian Internationally Educated Nurses Transitioning to United States Health Care Settings.

    Science.gov (United States)

    Iheduru-Anderson, Kechinyere C; Wahi, Monika M

    2018-04-01

    Successful transition to practice of internationally educated nurses (IENs) can critically affect quality of care. The aim of this study was to characterize the facilitators and barriers to transition of Nigerian IENs (NIENs) to the United States health care setting. Using a descriptive phenomenology approach, 6 NIENs were interviewed about their transitional experiences in the United States. Thematic methods were used for data analysis. The three major themes identified from the participants' stories were "fear/anger and disappointment" (FAD), "road/journey to success/overcoming challenges" (RJO), and "moving forward" (MF). The FAD theme predominated, including experiences of racism, bullying, and inequality. The RJO theme included resilience, and the MF theme encompassed personal growth. NIENs face personal and organizational barriers to adaptation, especially fear, anger and disappointment. Future research should seek to develop a model for optimal adaptation that focuses on improving both personal and organizational facilitators and decreasing barriers.

  7. 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

  8. Structure of states and reduced probabilities of electromagnetic transitions in 169Yb

    International Nuclear Information System (INIS)

    Bonch-Osmolovskaya, N.A.; Morozov, V.A.; Khudajberdyev, Eh.N.

    1988-01-01

    The effect of accounting the Pauli principle on the structure and energy of nonrotational states of 169 Yb deformed nucleus as well as on reduced probabilities of E2-transitions B(E2) is studied within the framework of the quasiparticle-phonon model (QPM). The amplitudes of states mixing due to Coriolis interaction and reduced probabilities of gamma transition within the framework of nonadiabatic rotation model are also calculated. The results are compared with calculations made within QPM with account of Coriolis interaction but excluding the Pauli principle in the wave state function. It is shown that to describe correctly both the level structure and reduced probabilities B(E2) it is necessary to include all types of interaction : quasiparticle interaction with phonons with account of the Pauli principle in the wave state functions and Coriolis interactions. Now no uniform theoretical approach exists

  9. 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

  10. M1 transitions between low-lying states in the sdg-IBM-2

    Science.gov (United States)

    Casperson, Robert; Werner, Volker

    2006-10-01

    The interplay between collective and single-particle degrees of freedom for nuclei in the A=90 region have recently been under investigation. In Molybdenum and Ruthenium nuclei, collective symmetric and mixed-symmetric structures have been identified, while in Zirconium, underlying shell-structure plays an enhanced role. Collective symmetric structures appear when protons and neutrons are in phase, whereas mixed-symmetric structures occur when they are not. The one-phonon 2^+ mixed-symmetric state was identified from strong M1 transitions to the 2^+1 state. Similar transitions were observed between higher-spin states, and are predicted by the shell model. These phenomena will be investigated within the sdg Interacting Boson Model 2 in order to obtain a better understanding about the structure of the states involved, and results from first model calculations will be presented. Work supported by US DOE under grant number DE-FG02-91ER-40609.

  11. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    Science.gov (United States)

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  12. Transition State Gauche Effects Control the Torquoselectivities of the Electrocyclizations of Chiral 1-Azatrienes.

    Science.gov (United States)

    Patel, Ashay; Vella, Joseph R; Ma, Zhi-Xiong; Hsung, R P; Houk, K N

    2015-12-04

    Hsung et al. have reported a series of torquoselective electrocyclizations of chiral 1-azahexa-1E,3Z,5E-trienes that yield functionalized dihydropyridines. To understand the origins of the torquoselectivities of these azaelectrocyclizations, we modeled these electrocyclic ring closures using the M06-2X density functional. A new stereochemical model that rationalizes the observed 1,2 stereoinduction emerges from these computations. This model is an improvement and generalization of the "inside-alkoxy" model used to rationalize stereoselectivities of the 1,3-dipolar cycloaddition of chiral allyl ethers and emphasizes a stabilizing hyperconjugative effect, which we have termed a transition state gauche effect. This stereoelectronic effect controls the conformational preferences at the electrocyclization transition states, and only in one of the allowed disrotatory electrocyclization transition states is the ideal stereoelectronic arrangement achieved without the introduction of a steric clash. Computational experiments confirm the role of this effect as a stereodeterminant since substrates with electropositive groups and electronegative groups have different conformational preferences at the transition state and undergo ring closure with divergent stereochemical outcomes. This predicted reversal of stereoselectivity for the ring closures of several silyl substituted azatrienes have been demonstrated experimentally.

  13. 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

  14. 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…

  15. Wigner's dynamical transition state theory in phase space : classical and quantum

    NARCIS (Netherlands)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs

  16. 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...

  17. 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...

  18. 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...

  19. 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

  20. Theory of pure rotational transitions in doubly degenerate torsional states of ethane

    Science.gov (United States)

    Rosenberg, A.; Susskind, J.

    1979-01-01

    It is shown that pure rotational transitions in doubly degenerate torsional states of C2H6 (with selection rules Delta K = 0, plus or minus 1) are made allowed by Coriolis interaction between torsion and dipole-allowed vibrations. Expressions are presented for integrated intensities from which strengths of lines in the millimeter region can be calculated.

  1. The transition between undiluted and oligomer-diluted states of nearly monodisperse polystyrenes in extensional flow

    DEFF Research Database (Denmark)

    Huang, Qian; Rasmussen, Henrik K.

    2017-01-01

    , proposed by Rasmussen and Huang (Rheol Acta 53(3):199–208 (2014a)), predicts the extensional viscosity well for the dilutions with lower concentrations. However, for the 70 and 90% 545 kg/mole samples which represent the transition between the diluted and undiluted states, the model predictions are less...

  2. Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain

    NARCIS (Netherlands)

    Periole, Xavier; Vendruscolo, Michele; Mark, Alan E.

    2007-01-01

    A series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of alpha-spectrin, which were generated by Lindorff Larsen et al. (Nat Struct Mol Biol 2004;11:443-449) using molecular dynamics simulations in which

  3. Transition by breaking of analyticity in the ground state of Josephson junction arrays as a static signature of the vortex jamming transition

    KAUST Repository

    Nogawa, Tomoaki; Yoshino, Hajime; Kim, Bongsoo

    2012-01-01

    -dimensional periodicity whose reciprocal lattice vector depends on λ and is incommensurate with the substrate lattice. Approaching the isotropic point λ=1, the so-called hull function of the ground state exhibits analyticity breaking similar to the Aubry transition

  4. The coherent state variational algorithm and the QCD deconfinement phase transition

    International Nuclear Information System (INIS)

    Somsky, W.R.

    1989-01-01

    This thesis describes the coherent state variational algorithm, its implementation in a recently completed set of computer programs, and its application to the study of the QCD deconfinement phase transition. The coherent state variational algorithm is a computational method for studying the large-N limit of non-abelian gauge theories by direct exploitation of the classical nature of this limit. Unlike Monte Carlo methods, this technique is applicable to both euclidean and hamiltonian formulations of lattice gauge theories and is deterministic, rather than statistical, in nature. The first part of this thesis presents the theoretical basis of the coherent state algorithm and describes the application of the algorithm, to non-abelian lattice gauge theories. The second part describes the symbolic methods involved in the computer implementation of the coherent state algorithm and gives an overview of the programs which form the full coherent state implementation. The final part of this thesis discusses the application of the coherent state algorithm to the study of the QCD deconfinement phase transition at large N. The results obtained are indicative of a second-order transition for lattices of temporal extent N ν = 1 and N τ = 2 in both three and four space-time dimensions

  5. 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.

  6. Heterogeneous distribution of water in the mantle transition zone beneath United States inferred from seismic observations

    Science.gov (United States)

    Wang, Y.; Pavlis, G. L.; Li, M.

    2017-12-01

    The amount of water in the Earth's deep mantle is critical for the evolution of the solid Earth and the atmosphere. Mineral physics studies have revealed that Wadsleyite and Ringwoodite in the mantle transition zone could store several times the volume of water in the ocean. However, the water content and its distribution in the transition zone remain enigmatic due to lack of direct observations. Here we use seismic data from the full deployment of the Earthscope Transportable Array to produce 3D image of P to S scattering of the mantle transition zone beneath the United States. We compute the image volume from 141,080 pairs of high quality receiver functions defined by the Earthscope Automated Receiver Survey, reprocessed by the generalized iterative deconvolution method and imaged by the plane wave migration method. We find that the transition zone is filled with previously unrecognized small-scale heterogeneities that produce pervasive, negative polarity P to S conversions. Seismic synthetic modeling using a point source simulation method suggests two possible structures for these objects: 1) a set of randomly distributed blobs of slight difference in size, and 2) near vertical diapir structures from small scale convections. Combining with geodynamic simulations, we interpret the observation as compositional heterogeneity from small-scale, low-velocity bodies that are water enriched. Our results indicate there is a heterogeneous distribution of water through the entire mantle transition zone beneath the contiguous United States.

  7. Phase transitions of sodium niobate powder and ceramics, prepared by solid state synthesis

    Science.gov (United States)

    Koruza, J.; Tellier, J.; Malič, B.; Bobnar, V.; Kosec, M.

    2010-12-01

    Phase transitions of sodium niobate, prepared by the solid state synthesis method, were examined using dielectric measurements, differential scanning calorimetry, and high temperature x-ray diffraction, in order to contribute to the clarification of its structural behavior below 400 °C. Four phase transitions were detected in the ceramic sample using dielectric measurements and differential scanning calorimetry and the obtained temperatures were in a good agreement with previous reports for the transitions of the P polymorph. The anomaly observed by dielectric measurements in the vicinity of 150 °C was frequency dependent and could be related to the dynamics of the ferroelectric nanoregions. The phase transitions of the as-synthesized NaNbO3 powder were investigated using differential scanning calorimetry and high temperature x-ray diffraction. The results show the existence of the Q polymorph at room temperature, not previously reported for the powder, which undergoes a transition to the R polymorph upon heating through a temperature region between 265 and 326.5 °C. This transition is mainly related to the displacement of Na into a more symmetric position and a minor change in the tilting system. The structures at room temperature, 250, 300, and 420 °C were refined by the Rietveld method and the evolution of the tilting system of the octahedral network and cationic displacement are reported.

  8. Phase transitions of sodium niobate powder and ceramics, prepared by solid state synthesis

    International Nuclear Information System (INIS)

    Koruza, J.; Tellier, J.; Malic, B.; Bobnar, V.; Kosec, M.

    2010-01-01

    Phase transitions of sodium niobate, prepared by the solid state synthesis method, were examined using dielectric measurements, differential scanning calorimetry, and high temperature x-ray diffraction, in order to contribute to the clarification of its structural behavior below 400 deg. C. Four phase transitions were detected in the ceramic sample using dielectric measurements and differential scanning calorimetry and the obtained temperatures were in a good agreement with previous reports for the transitions of the P polymorph. The anomaly observed by dielectric measurements in the vicinity of 150 deg. C was frequency dependent and could be related to the dynamics of the ferroelectric nanoregions. The phase transitions of the as-synthesized NaNbO 3 powder were investigated using differential scanning calorimetry and high temperature x-ray diffraction. The results show the existence of the Q polymorph at room temperature, not previously reported for the powder, which undergoes a transition to the R polymorph upon heating through a temperature region between 265 and 326.5 deg. C. This transition is mainly related to the displacement of Na into a more symmetric position and a minor change in the tilting system. The structures at room temperature, 250, 300, and 420 deg. C were refined by the Rietveld method and the evolution of the tilting system of the octahedral network and cationic displacement are reported.

  9. Capturing the state transitions of seizure-like events using Hidden Markov models.

    Science.gov (United States)

    Guirgis, Mirna; Serletis, Demitre; Carlen, Peter L; Bardakjian, Berj L

    2011-01-01

    The purpose of this study was to investigate the number of states present in the progression of a seizure-like event (SLE). Of particular interest is to determine if there are more than two clearly defined states, as this would suggest that there is a distinct state preceding an SLE. Whole-intact hippocampus from C57/BL mice was used to model epileptiform activity induced by the perfusion of a low Mg(2+)/high K(+) solution while extracellular field potentials were recorded from CA3 pyramidal neurons. Hidden Markov models (HMM) were used to model the state transitions of the recorded SLEs by incorporating various features of the Hilbert transform into the training algorithm; specifically, 2- and 3-state HMMs were explored. Although the 2-state model was able to distinguish between SLE and nonSLE behavior, it provided no improvements compared to visual inspection alone. However, the 3-state model was able to capture two distinct nonSLE states that visual inspection failed to discriminate. Moreover, by developing an HMM based system a priori knowledge of the state transitions was not required making this an ideal platform for seizure prediction algorithms.

  10. EVIDENCE OF LIGHT-BENDING EFFECTS AND ITS IMPLICATION FOR SPECTRAL STATE TRANSITIONS

    International Nuclear Information System (INIS)

    Reis, R. C.; Miller, J. M.; Reynolds, M. T.; Fabian, A. C.; Walton, D. J.; Steiner, J. F.; Cackett, E.

    2013-01-01

    It has long been speculated that the nature of the hard X-ray corona may be an important second driver of black hole state transitions, in addition to the mass accretion rate through the disk. However, a clear physical picture of coronal changes has not yet emerged. We present results from a systematic analysis of Rossi X-Ray Timing Explorer observations of the stellar-mass black hole binary XTE J1650-500. All spectra with significant hard X-ray detections were fit using a self-consistent, relativistically blurred disk reflection model suited to high ionization regimes. Importantly, we find evidence that both the spectral and timing properties of black hole states may be partially driven by the height of the X-ray corona above the disk, and related changes in how gravitational light bending affects the corona-disk interaction. Specifically, the evolution of the power-law, thermal disk, and relativistically convolved reflection components in our spectral analysis indicates that: (1) the disk inner radius remains constant at r in =1.65 ± 0.08 GM/c 2 (consistent with values found for the ISCO of XTE J1650-500 in other works) throughout the transition from the brighter phases of the low-hard state to the intermediate states (both the hard-intermediate and soft-intermediate), through to the soft state and back; (2) the ratio between the observed reflected X-ray flux and power-law continuum (the 'reflection fraction', R) increases sharply at the transition between the hard-intermediate and soft-intermediate states ('ballistic' jets are sometimes launched at this transition); (3) both the frequency and coherence of the high-frequency quasi-periodic oscillations observed in XTE J1650-500 increase with R. We discuss our results in terms of black hole states and the nature of black hole accretion flows across the mass scale.

  11. Density of phonon-fracton states of disordered solids in the vicinity of percolation phase transitions

    International Nuclear Information System (INIS)

    Korzhenevskii, A.L.; Luzhkov, A.A.

    1991-01-01

    The development of a theory of phase transitions in disordered materials is still one of the central problems in solid-state physics. The model of a percolation phase transition plays the same role among the models put forward to account for phase transitions in disordered media as does the Ising model for second-order phase transitions in ideal crystals. In addition to the clear picture of the processes occurring in the course of a percolation phase transition, a scaling theory has been developed and various techniques have been used to calculate the critical exponents describing the thermodynamics of a medium in the vicinity of the percolation threshold. The authors adopt a field-theoretic approach in a study of acoustic properties of disordered solids undergoing percolation phase transitions characterized by h ∼ 1. Among these transitions they concentrate on the case with the simplest type of striction interaction when the solution of a stochastic vector differential equation of motion describing the behavior of an elastic medium in the critical region can be reduced to a scalar equation. The results of their calculations by the field renormalization group method confirmed the existence of the scaling relationships between the critical exponents and also the conclusion on the nature of short- and long-wavelength vibrations near the percolation threshold, which follow from phenomenological considerations of the scaling theory. The values of the upper critical dimensionality and of the critical exponents of the problem are shown to differ from the values applicable to percolation phase transitions characterized by h much-lt 1

  12. 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).

  13. 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

  14. 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.

  15. Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states.

    Science.gov (United States)

    Vlasov, Sergei; Bessarab, Pavel F; Uzdin, Valery M; Jónsson, Hannes

    2016-12-22

    Transitions between states of a magnetic system can occur by jumps over an energy barrier or by quantum mechanical tunneling through the energy barrier. The rate of such transitions is an important consideration when the stability of magnetic states is assessed for example for nanoscale candidates for data storage devices. The shift in transition mechanism from jumps to tunneling as the temperature is lowered is analyzed and a general expression derived for the crossover temperature. The jump rate is evaluated using a harmonic approximation to transition state theory. First, the minimum energy path for the transition is found with the geodesic nudged elastic band method. The activation energy for the jumps is obtained from the maximum along the path, a saddle point on the energy surface, and the eigenvalues of the Hessian matrix at that point as well as at the initial state minimum used to estimate the entropic pre-exponential factor. The crossover temperature for quantum mechanical tunneling is evaluated from the second derivatives of the energy with respect to orientation of the spin vector at the saddle point. The resulting expression is applied to test problems where analytical results have previously been derived, namely uniaxial and biaxial spin systems with two-fold anisotropy. The effect of adding four-fold anisotropy on the crossover temperature is demonstrated. Calculations of the jump rate and crossover temperature for tunneling are also made for a molecular magnet containing an Mn 4 group. The results are in excellent agreement with previously reported experimental measurements on this system.

  16. 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.

  17. 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

  18. 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.

  19. Macroscopic Quantum States and Quantum Phase Transition in the Dicke Model

    International Nuclear Information System (INIS)

    Lian Jin-Ling; Zhang Yuan-Wei; Liang Jiu-Qing

    2012-01-01

    The energy spectrum of Dicke Hamiltonians with and without the rotating wave approximation for an arbitrary atom number is obtained analytically by means of the variational method, in which the effective pseudo-spin Hamiltonian resulting from the expectation value in the boson-field coherent state is diagonalized by the spin-coherent-state transformation. In addition to the ground-state energy, an excited macroscopic quantum-state is found corresponding to the south- and north-pole gauges of the spin-coherent states, respectively. Our results of ground-state energies in exact agreement with various approaches show that these models exhibit a zero-temperature quantum phase transition of the second order for any number of atoms, which was commonly considered as a phenomenon of the thermodynamic limit with the atom number tending to infinity. The critical behavior of the geometric phase is analyzed. (general)

  20. 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.

  1. Generic finite size scaling for discontinuous nonequilibrium phase transitions into absorbing states

    Science.gov (United States)

    de Oliveira, M. M.; da Luz, M. G. E.; Fiore, C. E.

    2015-12-01

    Based on quasistationary distribution ideas, a general finite size scaling theory is proposed for discontinuous nonequilibrium phase transitions into absorbing states. Analogously to the equilibrium case, we show that quantities such as response functions, cumulants, and equal area probability distributions all scale with the volume, thus allowing proper estimates for the thermodynamic limit. To illustrate these results, five very distinct lattice models displaying nonequilibrium transitions—to single and infinitely many absorbing states—are investigated. The innate difficulties in analyzing absorbing phase transitions are circumvented through quasistationary simulation methods. Our findings (allied to numerical studies in the literature) strongly point to a unifying discontinuous phase transition scaling behavior for equilibrium and this important class of nonequilibrium systems.

  2. Generating feasible transition paths for testing from an extended finite state machine (EFSM) with the counter problem

    OpenAIRE

    Kalaji, AS; Hierons, RM; Swift, S

    2009-01-01

    The extended finite state machine (EFSM) is a powerful approach for modeling state-based systems. However, testing from EFSMs is complicated by the existence of infeasible paths. One important problem is the existence of a transition with a guard that references a counter variable whose value depends on previous transitions. The presence of such transitions in paths often leads to infeasible paths. This paper proposes a novel approach to bypass the counter problem. The proposed approach is ev...

  3. State transition storyboards: A tool for designing the Goldstone solar system radar data acquisition system user interface software

    Science.gov (United States)

    Howard, S. D.

    1987-01-01

    Effective user interface design in software systems is a complex task that takes place without adequate modeling tools. By combining state transition diagrams and the storyboard technique of filmmakers, State Transition Storyboards were developed to provide a detailed modeling technique for the Goldstone Solar System Radar Data Acquisition System human-machine interface. Illustrations are included with a description of the modeling technique.

  4. 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

  5. Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts

    International Nuclear Information System (INIS)

    Krivoruchenko, M. I.; Nadyozhin, D. K.; Rasinkova, T. L.; Simonov, Yu. A.; Trusov, M. A.; Yudin, A. V.

    2011-01-01

    Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the Field Correlation Method, whereas at high density predictions are less certain and leave room for the phenomenological models. We study formation of multiquark states (MQS) at zero temperature and high density. Relevant MQS components of the nuclear matter can be described using a previously developed formalism of the quark compound bags (QCB). Partialwave analysis of nucleon-nucleon scattering indicates the existence of 6QS which manifest themselves as poles of P matrix. In the framework of the QCB model, we formulate a self-consistent system of coupled equations for the nucleon and 6QS propagators in nuclear matter and the G matrix. The approach provides a link between high-density nuclear matter with the MQS components and the cumulative effect observed in reactions on the nuclei, which requires the admixture of MQS in the wave functions of nuclei kinematically. 6QS determines the natural scale of the density for a possible phase transition into theMQS phase of nuclear matter. Such a phase transition can lead to dynamic instability of newly born protoneutron stars and dramatically affect the dynamics of supernovae. Numerical simulations show that the phase transition may be a good remedy for the triggering supernova explosions in the spherically symmetric supernovamodels. A specific signature of the phase transition is an additional neutrino peak in the neutrino light curve. For a Galactic core-collapse supernova, such a peak could be resolved by the present neutrino detectors. The possibility of extracting the parameters of the phase of transition from observation of the neutrino signal is discussed also.

  6. Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts

    Energy Technology Data Exchange (ETDEWEB)

    Krivoruchenko, M. I.; Nadyozhin, D. K.; Rasinkova, T. L.; Simonov, Yu. A.; Trusov, M. A., E-mail: trusov@itep.ru; Yudin, A. V. [Institute for Theoretical and Experimental Physics (Russian Federation)

    2011-03-15

    Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the Field Correlation Method, whereas at high density predictions are less certain and leave room for the phenomenological models. We study formation of multiquark states (MQS) at zero temperature and high density. Relevant MQS components of the nuclear matter can be described using a previously developed formalism of the quark compound bags (QCB). Partialwave analysis of nucleon-nucleon scattering indicates the existence of 6QS which manifest themselves as poles of P matrix. In the framework of the QCB model, we formulate a self-consistent system of coupled equations for the nucleon and 6QS propagators in nuclear matter and the G matrix. The approach provides a link between high-density nuclear matter with the MQS components and the cumulative effect observed in reactions on the nuclei, which requires the admixture of MQS in the wave functions of nuclei kinematically. 6QS determines the natural scale of the density for a possible phase transition into theMQS phase of nuclear matter. Such a phase transition can lead to dynamic instability of newly born protoneutron stars and dramatically affect the dynamics of supernovae. Numerical simulations show that the phase transition may be a good remedy for the triggering supernova explosions in the spherically symmetric supernovamodels. A specific signature of the phase transition is an additional neutrino peak in the neutrino light curve. For a Galactic core-collapse supernova, such a peak could be resolved by the present neutrino detectors. The possibility of extracting the parameters of the phase of transition from observation of the neutrino signal is discussed also.

  7. Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

    Science.gov (United States)

    Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue

    2018-05-01

    This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.

  8. 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.

  9. What factors are associated with state performance on provision of transition services to CSHCN?

    Science.gov (United States)

    Kane, Debra J; Kasehagen, Laurin; Punyko, Judy; Carle, Adam C; Penziner, Andy; Thorson, Sarah

    2009-12-01

    To examine whether individual, condition-related, and system-related characteristics are associated with state performance (high, medium, low) on the provision of transition services to children with special health care needs (CSHCN). We conducted descriptive, bivariate, and multivariable analyses of 16876 children aged 12 to 17 years by using data from the 2005-2006 National Survey of Children With Special Health Care Needs. Polytomous logistic regression was used to compare the characteristics of CSHCN residing within high-, medium-, and low-performance states, with low-performance states serving as the reference group. Compared with non-Hispanic white CSHCN, Hispanic (adjusted odds ratio [aOR]: 0.25 [95% confidence interval (CI): 0.17-0.37]) and non-Hispanic black (aOR: 0.44 [95% CI: 0.30-0.62]) CSHCN were less likely to reside in a high-performance than in a low-performance state. Compared with CSHCN who had a medical home or adequate insurance coverage, CSHCN who did not have a medical home or adequate insurance coverage were less likely to reside in a high-performance than in a low-performance state (aOR: 0.73 [95% CI: 0.57-0.95]; aOR: 0.73 [95% CI: 0.58-0.93], respectively). Key factors found to be important in a state's performance on provision of transition services to CSHCN were race/ethnicity and having a medical home and adequate insurance coverage. Efforts to support the Maternal and Child Health Bureau's integration of system-level factors in quality-improvement activities, particularly establishing a medical home and attaining and maintaining adequate insurance, are likely to help states improve their performance on provision of transition services.

  10. 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.

  11. 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

  12. Pressure controlled transition into a self-induced topological superconducting surface state

    KAUST Repository

    Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

    2014-01-01

    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.

  13. 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.

  14. Single-step linking transition from superdeformed to spherical states in {sup 143}Eu

    Energy Technology Data Exchange (ETDEWEB)

    Atac, A.; Axelsson, A.; Persson, J. [Uppsala Univ. (Sweden)] [and others

    1996-12-31

    A discrete {gamma}-ray transition which connects the second lowest SD state with a normally deformed one in {sup 143}Eu has been discovered. It has an energy of 3360.6 keV and carries 3.2 % of the full intensity of the SD band. It feeds into a nearly spherical state which is above the I = 35/2{sup +}, E=4947 keV level. The exact placement of the single-step link could, however, not be established due to the especially complicated level scheme in the region of interest. The angular correlation study favours a stretched dipole character for the 3360.6 keV transition. The single-step link agrees well with the previously determined two-step links, both with respect to energy and spin.

  15. An expression of excess work during the transition between nonequilibrium steady states

    International Nuclear Information System (INIS)

    Yuge, Tatsuro

    2014-01-01

    Excess work is a nondiverging part of the work during the transition between nonequilibrium steady states (NESSs). It is a central quantity in steady-state thermodynamics (SST), which is a candidate for nonequilibrium thermodynamics theory. We derive an expression of excess work during quasistatic transitions between NESSs by using the macroscopic linear response relation of the NESS. This expression is a line integral of a vector potential in the space of control parameters. We show a relationship between the vector potential and the response function of the NESS, and thus obtain a relationship between the SST and a macroscopic quantity. We also connect the macroscopic formulation to microscopic physics through a microscopic expression of the nonequilibrium response function, which gives a result that is consistent with previous studies. (paper)

  16. 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.

  17. On the valence state of Yb and Ce in transition metal intermetallic compounds

    International Nuclear Information System (INIS)

    Boer, F.R. de; Dijkman, W.H.; Mattens, W.C.M.

    1979-01-01

    In the pure state Yb is a divalent metal, similar to Ca; in alloys it can become trivalent like the majority of the rare earth metals. Using a value of 38 kJ (mol Yb) -1 for the energy difference between divalent and trivalent Yb metal and using model calculations for the heat of formation of intermetallic compounds, the authors are able to account for the existing information on the valence state of Yb in transition metal compounds. A similar analysis of compounds of Ce with transition metals shows that a model in which the 4f electron is treated as a core electron, i.e. being absent in the tetravalent modification of Ce and present as a fully localized electron in trivalent Ce, does not apply. (Auth.)

  18. Cyclic electron flow is redox-controlled but independent of state transition.

    Science.gov (United States)

    Takahashi, Hiroko; Clowez, Sophie; Wollman, Francis-André; Vallon, Olivier; Rappaport, Fabrice

    2013-01-01

    Photosynthesis is the biological process that feeds the biosphere with reduced carbon. The assimilation of CO2 requires the fine tuning of two co-existing functional modes: linear electron flow, which provides NADPH and ATP, and cyclic electron flow, which only sustains ATP synthesis. Although the importance of this fine tuning is appreciated, its mechanism remains equivocal. Here we show that cyclic electron flow as well as formation of supercomplexes, thought to contribute to the enhancement of cyclic electron flow, are promoted in reducing conditions with no correlation with the reorganization of the thylakoid membranes associated with the migration of antenna proteins towards Photosystems I or II, a process known as state transition. We show that cyclic electron flow is tuned by the redox power and this provides a mechanistic model applying to the entire green lineage including the vast majority of the cases in which state transition only involves a moderate fraction of the antenna.

  19. 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...

  20. Regimes of radiative and nonradiative transitions in transport through an electronic system in a photon cavity reaching a steady state

    Science.gov (United States)

    Gudmundsson, Vidar; Jonsson, Thorsteinn H.; Bernodusson, Maria Laura; Abdullah, Nzar Rauf; Sitek, Anna; Goan, Hsi-Sheng; Tang, Chi-Shung; Manolescu, Andrei

    2017-01-01

    We analyze how a multilevel many-electron system in a photon cavity approaches the steady state when coupled to external leads. When a plunger gate is used to lower cavity photon dressed one- and two-electron states below the bias window defined by the external leads, we can identify one regime with nonradiative transitions dominating the electron transport, and another regime with radiative transitions. Both transitions trap the electrons in the states below the bias bringing the system into a steady state. The order of the two regimes and their relative strength depends on the location of the bias window in the energy spectrum of the system and the initial conditions.

  1. Photoemission from solids: the transition from solid-state to atomic physics

    International Nuclear Information System (INIS)

    Shirley, D.A.

    1980-08-01

    As the photon energy is increased, photoemission from solids undergoes a slow transition from solid-state to atomic behavior. However, throughout the energy range hν = 10 to 1000 eV or higher both types of phenomena are present. Thus angle-resolved photoemission can only be understood quantitatively if each experimenter recognizes the presence of band-structure, photoelectron diffraction, and photoelectron asymmetry effects. The quest for this understanding will build some interesting bridges between solid-state and atomic physics and should also yield important new insights about the phenomena associated with photoemission

  2. 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.

  3. Magnetic states, correlation effects and metal-insulator transition in FCC lattice

    Science.gov (United States)

    Timirgazin, M. A.; Igoshev, P. A.; Arzhnikov, A. K.; Irkhin, V. Yu

    2016-12-01

    The ground-state magnetic phase diagram (including collinear and spiral states) of the single-band Hubbard model for the face-centered cubic lattice and related metal-insulator transition (MIT) are investigated within the slave-boson approach by Kotliar and Ruckenstein. The correlation-induced electron spectrum narrowing and a comparison with a generalized Hartree-Fock approximation allow one to estimate the strength of correlation effects. This, as well as the MIT scenario, depends dramatically on the ratio of the next-nearest and nearest electron hopping integrals {{t}\\prime}/t . In contrast with metallic state, possessing substantial band narrowing, insulator one is only weakly correlated. The magnetic (Slater) scenario of MIT is found to be superior over the Mott one. Unlike simple and body-centered cubic lattices, MIT is the first order transition (discontinuous) for most {{t}\\prime}/t . The insulator state is type-II or type-III antiferromagnet, and the metallic state is spin-spiral, collinear antiferromagnet or paramagnet depending on {{t}\\prime}/t . The picture of magnetic ordering is compared with that in the standard localized-electron (Heisenberg) model.

  4. Transient transition from free carrier metallic state to exciton insulating state in GaAs by ultrafast photoexcitation

    Science.gov (United States)

    Nie, X. C.; Song, Hai-Ying; Zhang, Xiu; Gu, Peng; Liu, Shi-Bing; Li, Fan; Meng, Jian-Qiao; Duan, Yu-Xia; Liu, H. Y.

    2018-03-01

    We present systematic studies of the transient dynamics of GaAs by ultrafast time-resolved reflectivity. In photoexcited non-equilibrium states, we found a sign reverse in reflectivity change ΔR/R, from positive around room temperature to negative at cryogenic temperatures. The former corresponds to a free carrier metallic state, while the latter is attributed to an exciton insulating state, in which the transient electronic properties is mostly dominated by excitons, resulting in a transient metal–insulator transition (MIT). Two transition temperatures (T 1 and T 2) are well identified by analyzing the intensity change of the transient reflectivity. We found that photoexcited MIT starts emerging at T 1 as high as ∼ 230 K, in terms of a dip feature at 0.4 ps, and becomes stabilized below T 2 that is up to ∼ 180 K, associated with a negative constant after 40 ps. Our results address a phase diagram that provides a framework for the inducing of MIT through temperature and photoexcitation, and may shed light on the understanding of light-semiconductor interaction and exciton physics.

  5. First identification of the 02+ state in 30Mg via its E0 transition

    International Nuclear Information System (INIS)

    Schwerdtfeger, Wolfgang Norbert Erik

    2008-01-01

    The known 1789 keV level in 30 Mg turned out to be a candidate for the 0 2 + state due to its long lifetime of 3.9(4) ns and the absence of a γ transition to the ground state. This triggered our search on the 0 2 + →0 1 + E0 transition in 30 Mg following the β decay of 30 Na: β decay electrons were detected in a scintillation detector, while conversion electrons were focused onto a cooled Si(Li) detector using a Mini-Orange and detected with high resolution, which simultaneously suppresses the high background of β decay electrons. Due to the large Q value of the β decay of 30 Na (17.3 MeV) the suppression of the coincident background induced by high-energy γ rays and subsequently Compton-scattered electrons turned out to be the key challenge for the success of this experiment. In order to optimise the background suppression and thus the sensitivity to weak E0 transitions, offline test measurements using an 90 Y and a 152 Eu source were performed together with GEANT4 simulations. Resulting from these test measurements a highly sensitive experimental setup was designed and built, consequently minimising the amount of high-Z material in the target chamber, reducing X-ray production. As a by-product from test measurements the database value of the half-life of the 0 2 + state in 90 Zr could be corrected by more than 30 % to be t 1/2 =41(1) ns. Finally, in a β decay experiment at the ISOLDE facility at CERN the 0 2 + →0 1 + E0 transition in 30 Mg could be identified at the expected transition energy of 1788 keV proving for the first time shape coexistence at the borderline of the 'Island of Inversion'. This identification allows to determine the electric monopole strength as ρ 2 (E0)=26.2(7.5) x 10 -3 , indicating a rather weak mixing between the states in two potential minima in a simplified two-level mixing model. This result allows to extract the mixing amplitude between the two 0 + states as a=0.179(83). This experimental finding represents the first

  6. State governance evolution in resource-rich transition economies: An application to Russia and Kazakhstan

    Energy Technology Data Exchange (ETDEWEB)

    Kalyuzhnova, Yelena; Nygaard, Christian [The Centre for Euro-Asian Studies, The University of Reading, Whiteknights, PO Box, Reading RG6 6AA (United Kingdom)

    2008-06-15

    Following a decade of transition in the Former Soviet Union (FSU), governance of the oil and gas sectors has evolved to economic nationalism. In the newly independent states this has manifested itself through greater (direct) state ownership or participation in oil and gas production, at the expense of both domestic (in the case of Russia) and international oil companies, as well as legislative developments that increase the flow of oil and gas value to the state. Here we analyse some of the dynamics giving rise to economic nationalism within a model of a state capacity and the ability to implement policy and extract value. Our analysis is based on the institutional and economic functioning of the oil and gas sector. We analyse a vector of institutions and examine Production Sharing Agreements and National Oil Companies. (author)

  7. Dynamics of SARS-coronavirus HR2 domain in the prefusion and transition states

    Science.gov (United States)

    McReynolds, Susanna; Jiang, Shaokai; Rong, Lijun; Caffrey, Michael

    2009-12-01

    The envelope glycoproteins S1 and S2 of severe acute respiratory syndrome coronavirus (SARS-CoV) mediate viral entry by conformational change from a prefusion state to a postfusion state that enables fusion of the viral and target membranes. In this work we present the characterization of the dynamic properties of the SARS-CoV S2-HR2 domain (residues 1141-1193 of S) in the prefusion and newly discovered transition states by NMR 15N relaxation studies. The dynamic properties of the different states, which are stabilized under different experimental conditions, extend the current model of viral membrane fusion and give insight into the design of structure-based antagonists of SARS-CoV in particular, as well as other enveloped viruses such as HIV.

  8. Unambiguously identifying spin states of transition-metal ions in the Earth (Invited)

    Science.gov (United States)

    Hsu, H.

    2010-12-01

    The spin state of a transition-metal ion in crystalline solids, defined by the number of unpaired electrons in the ion’s incomplete 3d shell, may vary with many factors, such as temperature, pressure, strain, and the local atomic configuration, to name a few. Such a phenomenon, known as spin-state crossover, plays a crucial role in spintronic materials. Recently, the pressure-induced spin-state crossover in iron-bearing minerals has been recognized to affect the minerals’ structural and elastic properties. However, the detailed mechanism of such crossover in iron-bearing magnesium silicate perovskite, the most abundant mineral in the Earth, remains unclear. A significant part of this confusion arises from the difficulty in reliably extracting the spin state from experiments. For the same reason, the thermally-induced spin-state crossover in lanthanum cobaltite (LaCoO3) has been controversial for more than four decades. In this talk, I will discuss how first-principle calculations can help clarifying these long-standing controversies. In addition to the total energy, equation of state, and elastic properties of each spin state, first-principle calculations also predict the electric field gradient (EFG) at the nucleus of each transition-metal ion. Our calculations showed that the nuclear EFG, a quantity that can be measured via Mössbauer or nuclear magnetic resonance (NMR) spectroscopy, depends primarily on the spin state, irrespective of the concentration or configuration of transition-metal ions. Such robustness makes EFG a unique fingerprint to identify the spin state. The combination of first-principle calculations and Mössbauer/NMR spectroscopy can therefore be a reliable and efficient approach in tackling spin-state crossover problems in the Earth. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The

  9. Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation

    Science.gov (United States)

    Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2018-03-01

    This work calculates the potential energy curves of 9 Λ-S and 28 Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states. The 14Π, 14Δ, 16Σ+, and 16Π states are inverted with the spin-orbit coupling effect included. The 14Σ+, 16Σ+, and 16Π states are very weakly bound, whose well depths are only several-hundred cm- 1. One avoided crossing of PECs occurs between the 12Σ+ and 22Σ+ states. To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections are included. The potential energies are extrapolated to the complete basis set limit. The spectroscopic parameters and vibrational levels are calculated. The transition dipole moments are computed. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many transitions are determined. The spectroscopic approaches are proposed for observing these states according to the transition probabilities. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The spectroscopic parameters, vibrational levels, transition dipole moments, as well as transition probabilities reported in this paper could be considered to be very reliable.

  10. 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.

  11. High-spin states in the transitional odd-odd nuclei 150Eu and 152Tb

    International Nuclear Information System (INIS)

    Barneoud, D.; Foin, C.; Pinston, J.A.; Monnand, E.

    1983-06-01

    The ( 7 Li, 5n) and ( 11 B, 5n) reactions have been used to study the high-spin states in the two odd-odd nuclei 150 Eu and 152 Tb. Three decoupled bands have been evidenced in each nucleus belonging to the same configurations [f 7/2]sub(n) [h 11/2]sub(p), [h 9/2]sub(n) [h 11/2 ]sub(p) and [i 13/2]sub(n) [h 11/2]sub(p). The latter one is well developped and improves our knowledge of this system between the spherical and deformed region. The analysis of the collective moment of inertia and transition ratios strongly suggests an increase of the deformation when the rotational frequency increases in these two transitional nuclei 150 Eu and 152 Tb

  12. Quantum phase transitions in matrix product states of one-dimensional spin-1 chains

    International Nuclear Information System (INIS)

    Zhu Jingmin

    2014-01-01

    We present a new model of quantum phase transitions in matrix product systems of one-dimensional spin-1 chains and study the phases coexistence phenomenon. We find that in the thermodynamic limit the proposed system has three different quantum phases and by adjusting the control parameters we are able to realize any phase, any two phases equal coexistence and the three phases equal coexistence. At every critical point the physical quantities including the entanglement are not discontinuous and the matrix product system has long-range correlation and N-spin maximal entanglement. We believe that our work is helpful for having a comprehensive understanding of quantum phase transitions in matrix product states of one-dimensional spin chains and of certain directive significance to the preparation and control of one-dimensional spin lattice models with stable coherence and N-spin maximal entanglement. (author)

  13. Transition from diamagnetic to ferromagnetic state in laser ablated nitrogen doped ZnO thin films

    Directory of Open Access Journals (Sweden)

    Kajal Jindal

    2015-02-01

    Full Text Available Transition from room temperature diamagnetic to ferromagnetic state in N doped ZnO (ZnO:N films grown by pulsed laser deposition with tunable energy density has been identified. ZnO:N films deposited with moderate laser energy density of 2.5 J/cm2 are single phase and nearly defect free having N dopant substitution at O sites in ZnO lattice, exhibiting intrinsic ferromagnetism. When energy density reduces (<2.5 J/cm2, defects in ZnO:N film degrades ferromagnetism and exhibit diamagnetic phase when grown at energy density of 1.0 J/cm2. Growth kinetics, which in turn depends on laser energy density is playing important role in making transition from ferromagnetic to diamagnetic in ZnO:N films.

  14. 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.

  15. 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.

  16. Enhanced Prognostic Model for Lithium Ion Batteries Based on Particle Filter State Transition Model Modification

    Directory of Open Access Journals (Sweden)

    Buddhi Arachchige

    2017-11-01

    Full Text Available This paper focuses on predicting the End of Life and End of Discharge of Lithium ion batteries using a battery capacity fade model and a battery discharge model. The proposed framework will be able to estimate the Remaining Useful Life (RUL and the Remaining charge through capacity fade and discharge models. A particle filter is implemented that estimates the battery’s State of Charge (SOC and State of Life (SOL by utilizing the battery’s physical data such as voltage, temperature, and current measurements. The accuracy of the prognostic framework has been improved by enhancing the particle filter state transition model to incorporate different environmental and loading conditions without retuning the model parameters. The effect of capacity fade in the reduction of the EOD (End of Discharge time with cycling has also been included, integrating both EOL (End of Life and EOD prediction models in order to get more accuracy in the estimations.

  17. SDF1-CXCR4 Signaling Contributes to the Transition from Acute to Chronic Pain State.

    Science.gov (United States)

    Yang, Fei; Sun, Wei; Luo, Wen-Jun; Yang, Yan; Yang, Fan; Wang, Xiao-Liang; Chen, Jun

    2017-05-01

    Emerging evidence has demonstrated the involvement of stromal cell-derived factor 1 (SDF1, also known as CXCL12)-CXCR4 signaling in a variety of pain state. However, the underlying mechanisms of SDF1-CXCR4 signaling leading to the maintenance of chronic pain states are poorly understood. In the present study, we sought to explore the role of SDF1-CXCR4 signaling in the forming of neuroplasticity by applying a model of the transition from acute to chronic pain state, named as hyperalgesic priming. Utilizing intraplantar bee venom (BV) injection, we successfully established hyperalgesic priming state and found that peripheral treating with AMD3100, a CXCR4 antagonist, or knocking down CXCR4 by intraganglionar CXCR4 small interfering RNA (siRNA) injection could prevent BV-induced primary mechanical hyperalgesia and hyperalgesic priming. Moreover, we showed that single intraplantar active SDF1 protein injection is sufficient to induce acute mechanical hyperalgesia and hyperalgesic priming through CXC4. Intraplantar coinjection of ERK inhibitor, U0126, and PI3K inhibitor, LY294002, as well as two protein translation inhibitors, temsirolimus and cordycepin, prevented the development of SDF1-induced acute mechanical hyperalgesia and hyperalgesic priming. Finally, on the models of complete Freund's adjuvant (CFA)-induced chronic inflammatory pain and spared nerve injury (SNI)-induced chronic neuropathic pain, we observed that knock-down of CXCR4 could both prevent the development and reverse the maintenance of chronic pain state. In conclusion, our present data suggested that through regulating ERK and PI3K-AKT pathways-mediated protein translation SDF1-CXCR4 signaling mediates the transition from acute pain to chronic pain state and finally contributes to the development and maintenance of chronic pain.

  18. Powder keg divisions in the critical state regime: transition from continuous to explosive percolation

    Science.gov (United States)

    Zhou, Zongzheng; Tordesillas, Antoinette

    2017-06-01

    The underlying microstructure and dynamics of a dense granular material as it evolves towards the "critical state", a limit state in which the system deforms with an essentially constant volume and stress ratio, remains widely debated in the micromechanics of granular media community. Strain localization, a common mechanism in the large strain regime, further complicates the characterization of this limit state. Here we revisit the evolution to this limit state within the framework of modern percolation theory. Attention is paid to motion transfer: in this context, percolation translates to the emergence of a large-scale connectivity in graphs that embody information on individual grain displacements. We construct each graph G(r) by connecting nodes, representing the grains, within a distance r in the displacement-state-space. As r increases, we observe a percolation transition on G(r). The size of the jump discontinuity increases in the lead up to failure, indicating that the nature of percolation transition changes from continuous to explosive. We attribute this to the emergence of collective motion, which manifests in increasingly isolated communities in G(r). At the limit state, where the jump discontinuity is highest and invariant across the different unjamming cycles (drops in stress ratio), G(r) encapsulates multiple kinematically distinct communities that are mediated by nodes corresponding to those grains in the shear band. This finding casts light on the dual and opposing roles of the shear band: a mechanism that creates powder keg divisions in the sample, while simultaneously acting as a mechanical link that transfers motion through such subdivisions moving in relative rigid-body motion.

  19. Edge states in the climate system: exploring global instabilities and critical transitions

    Science.gov (United States)

    Lucarini, Valerio; Bódai, Tamás

    2017-07-01

    Multistability is a ubiquitous feature in systems of geophysical relevance and provides key challenges for our ability to predict a system’s response to perturbations. Near critical transitions small causes can lead to large effects and—for all practical purposes—irreversible changes in the properties of the system. As is well known, the Earth climate is multistable: present astronomical and astrophysical conditions support two stable regimes, the warm climate we live in, and a snowball climate characterized by global glaciation. We first provide an overview of methods and ideas relevant for studying the climate response to forcings and focus on the properties of critical transitions in the context of both stochastic and deterministic dynamics, and assess strengths and weaknesses of simplified approaches to the problem. Following an idea developed by Eckhardt and collaborators for the investigation of multistable turbulent fluid dynamical systems, we study the global instability giving rise to the snowball/warm multistability in the climate system by identifying the climatic edge state, a saddle embedded in the boundary between the two basins of attraction of the stable climates. The edge state attracts initial conditions belonging to such a boundary and, while being defined by the deterministic dynamics, is the gate facilitating noise-induced transitions between competing attractors. We use a simplified yet Earth-like intermediate complexity climate model constructed by coupling a primitive equations model of the atmosphere with a simple diffusive ocean. We refer to the climatic edge states as Melancholia states and provide an extensive analysis of their features. We study their dynamics, their symmetry properties, and we follow a complex set of bifurcations. We find situations where the Melancholia state has chaotic dynamics. In these cases, we have that the basin boundary between the two basins of attraction is a strange geometric set with a nearly zero

  20. Quantitative chemical state XPS analysis of first row transition metals, oxides and hydroxides

    Energy Technology Data Exchange (ETDEWEB)

    Biesinger, M C; Payne, B P; McIntryre, N S [Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7 (Canada); Hart, B R; Lau, L Wm [Surface Science Western, Room G1, Western Science Centre, University of Western Ontario, London, Ontario, N6A 5B7 (Canada); Grosvenor, A P [Department of Chemistry, Gunning/Lemieux Chemistry Centre, University of Alberta, Edmonton, Alberta, T6G 2G2 (Canada); Smart, R StC [ACeSSS, Applied Centre for Structural and Synchrotron Studies, University of South Australia, Mawson Lakes, SA 5095 (Australia)], E-mail: biesingr@uwo.ca

    2008-03-15

    Practical quantitative chemical state X-ray photoelectron spectroscopy (XPS) analysis of first row transition metals, oxides and hydroxides is challenging due to the complexity of their M 2p spectra. Complex multiplet splitting, shake-up and plasmon loss structure can play a role in the interpretation of the chemical states present. This paper will show practical curve fitting procedures for the quantitative measurement of different chemical states for metal oxides and hydroxides from a survey of transition metals. It will also discuss some of the limitations and pitfalls present as well as give practical examples of their successful use. These curve-fitting procedures are based on 1) standard spectra from quality reference samples, 2) a survey of appropriate literature databases and/or a compilation of literature references, 3) fitting of multiplet split spectra based on spectra of numerous reference materials and theoretical modelling, 4) spectral subtractions routines, again using reference spectra, and 5) specific literature references where fitting procedures are available.

  1. Analysis of the chloroplast protein kinase Stt7 during state transitions.

    Directory of Open Access Journals (Sweden)

    Sylvain Lemeille

    2009-03-01

    Full Text Available State transitions allow for the balancing of the light excitation energy between photosystem I and photosystem II and for optimal photosynthetic activity when photosynthetic organisms are subjected to changing light conditions. This process is regulated by the redox state of the plastoquinone pool through the Stt7/STN7 protein kinase required for phosphorylation of the light-harvesting complex LHCII and for the reversible displacement of the mobile LHCII between the photosystems. We show that Stt7 is associated with photosynthetic complexes including LHCII, photosystem I, and the cytochrome b6f complex. Our data reveal that Stt7 acts in catalytic amounts. We also provide evidence that Stt7 contains a transmembrane region that separates its catalytic kinase domain on the stromal side from its N-terminal end in the thylakoid lumen with two conserved Cys that are critical for its activity and state transitions. On the basis of these data, we propose that the activity of Stt7 is regulated through its transmembrane domain and that a disulfide bond between the two lumen Cys is essential for its activity. The high-light-induced reduction of this bond may occur through a transthylakoid thiol-reducing pathway driven by the ferredoxin-thioredoxin system which is also required for cytochrome b6f assembly and heme biogenesis.

  2. Quantitative chemical state XPS analysis of first row transition metals, oxides and hydroxides

    International Nuclear Information System (INIS)

    Biesinger, M C; Payne, B P; McIntryre, N S; Hart, B R; Lau, L Wm; Grosvenor, A P; Smart, R StC

    2008-01-01

    Practical quantitative chemical state X-ray photoelectron spectroscopy (XPS) analysis of first row transition metals, oxides and hydroxides is challenging due to the complexity of their M 2p spectra. Complex multiplet splitting, shake-up and plasmon loss structure can play a role in the interpretation of the chemical states present. This paper will show practical curve fitting procedures for the quantitative measurement of different chemical states for metal oxides and hydroxides from a survey of transition metals. It will also discuss some of the limitations and pitfalls present as well as give practical examples of their successful use. These curve-fitting procedures are based on 1) standard spectra from quality reference samples, 2) a survey of appropriate literature databases and/or a compilation of literature references, 3) fitting of multiplet split spectra based on spectra of numerous reference materials and theoretical modelling, 4) spectral subtractions routines, again using reference spectra, and 5) specific literature references where fitting procedures are available

  3. Variational transition-state theory. Progress report, February 1981-January 1983

    International Nuclear Information System (INIS)

    Truhlar, D.G.

    1983-01-01

    During the past two years we have extended the variational transition-state theory in several ways. Especially notable is that we have developed several new methods for calculating tunneling probabilities, including two general techniques applicable to systems with small and large reaction-path curvature. We have tested these methods successfully against accurate quantal calculations, and we have applied them to real systems in three dimensions. We have also developed general algorithms for variational transition state theory calculations on polyatomic systems and we have applied these to the combustion reaction OH + H 2 → H 2 O + H. We have developed and successfully applied a statistical-diabatic theory for state-selected rates. We made a totally ab initio prediction of an absolute chemical reaction rate, for the reaction Mu + H 2 → MuH + H, using an accurate potential energy surface and ethods that we had demonstrated to be reliable by tests against accurate quantal collinear results. This prediction has now been confirmed by unpublished experiments; I believe that this is the first reliable ab initio prediction of a chemical rection rate prior to its measurement. In the rest of this technical progress report we give further details of these and other studies we have carried out in the last two years under this contract

  4. Dynamics of Number of Packets in Transit in Free Flow State of Data Network

    International Nuclear Information System (INIS)

    Shengkun Xie; Lawniczak, A.T.

    2011-01-01

    We study how the dynamics of Number of Packets in Transit (NPT) is affected by the coupling of a routing type with a volume of incoming packet traffic in a data network model of packet switching type. The NPT is a network performance indicator of an aggregate type that measures in '' real time '', how many packets are in the network on their routes to their destinations. We conduct our investigation using a time-discrete simulation model that is an abstraction of the Network Layer of the ISO OSI Seven Layer Reference Model. This model focuses on packets and their routing. We consider a static routing and two different types of dynamic routings coupled with different volumes of incoming packet traffic in the network free flow state. Our study shows that the order of the values of the NPT mean value time series depends on the coupling of a routing type with a volume of incoming packet traffic and changes when the volume of incoming packet traffic increases and is closed to the critical source load values, i.e. when it is closed to the phase transition points from the network free flow state to its congested states. (authors)

  5. Four Generations of Transition State Analogues for Human Purine Nucleoside Phosphorylase

    Energy Technology Data Exchange (ETDEWEB)

    Ho, M.; Shi, W; Rinaldo-Mathis, A; Tyler, P; Evans, G; Almo, S; Schramm, V

    2010-01-01

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

  6. Study of the strength distribution of primary γ-transitions in the decay from superdeformed states in 194Hg

    International Nuclear Information System (INIS)

    Lopez-Martens, A.P.; Doessing, T.; Khoo, T.L.; Korichi, A.; Hannachi, F.; Calderin, I.J.; Lauritsen, T.; Ahmad, I.; Carpenter, M.P.; Fischer, S.M.; Hackman, G.; Janssens, R.V.F.; Nisius, D.; Reiter, P.; Amro, H.; Moore, E.F.

    1999-01-01

    The strength distribution of the primary γ rays in the decay from superdeformed (SD) states is investigated by applying the maximum likelihood method. For the 194 Hg nucleus, 41 primary transitions are identified above 2600 keV. It is concluded that they represent the strongest 10% of the transitions selected stochastically from a Porter-Thomas distribution. This would support the scenario of a statistical decay of SD states via coupling to a compound state at normal deformation. However, the occurrence of several very strong 'one-step linking' transitions is found to have a very small probability. Based on the absence of strong primary transitions from SD states in adjacent nuclei, the situation in 194 Hg is viewed as a very lucky incidence

  7. Are boat transition states likely to occur in Cope rearrangements? A DFT study of the biogenesis of germacranes

    Directory of Open Access Journals (Sweden)

    José Enrique Barquera-Lozada

    2017-09-01

    Full Text Available It has been proposed that elemanes are biogenetically formed from germacranes by Cope sigmatropic rearrangements. Normally, this reaction proceeds through a transition state with a chair conformation. However, the transformation of schkuhriolide (germacrane into elemanschkuhriolide (elemane may occur through a boat transition state due to the final configuration of the elemanschkuhriolide, but this transition state is questionable due to its high energy. The possible mechanisms of this transformation were studied in the density functional theory frame. The mechanistic differences between the transformation of (Z,E-germacranes and (E,E-germacranes were also studied. We found that (Z,E-germacranolides are significantly more stable than (E,E-germacranolides and elemanolides. In the specific case of schkuhriolide, even when the boat transition state is not energetically favored, a previous hemiacetalization lowers enough the energetic barrier to allow the formation of a very stable elemanolide that is even more stable than its (Z,E-germacrane.

  8. Experimental and theoretical examples of the value and limitations of transition state theory

    International Nuclear Information System (INIS)

    Golden, D.M.

    1979-01-01

    Value and limitations of transition-state theory (TST) are reviewed. TST analyses of the temperature dependence of the ''direct'' reactions CH 3 + CH 3 CHO → CH 4 + CH 3 CO (1) and O + CH 4 → OH + CH 3 (2) are presented in detail, and other examples of TST usefulness are recalled. Limitations are discussed for bimolecular processes in terms of ''complex'' vs ''direct'' mechanisms. The reaction OH + CO → CO 2 + H is discussed in this context. Limitations for unimolecular processes seem to arise only for simple bond fission processes, and recent advances are noted. 2 figures, 5 tables

  9. Spin-State Transition in La1-xSrxCoO3 Single Crystals

    Science.gov (United States)

    Bhardwaj, S.; Prabhakaran, D.; Awasthi, A. M.

    2011-07-01

    We present a study of the thermal conductivity (κ), specific heat (Cp) and Raman spectra of La1-xSrxCoO3 (x = 0,0.1) single crystals. Both the specimens have low thermal conductivity and board Raman peaks, arising from strong scattering of phonons by lattice disorder, produced by (and doping-enhanced) spin-states admixture of the Co3+ ions. The thermal conductivity anomalously deviates from ˜1/T behaviour at high (room) temperatures, expected of an insulator. High-temperature specific heat reveals large decrease in the metal-insulator (M-I) transition temperature with Sr-doping.

  10. Transition probabilities of 36Cl and 36Ar excited states in heavy ion reactions

    International Nuclear Information System (INIS)

    Costa, G.J.; Alexander, T.K.; Forster, J.S.; McDonald, A.B.; Towner, I.S.

    The reactions 2 H( 35 Cl,pγ) and 2 H( 35 Cl,nγ) have been used to determine by the recoil-distance method, the lifetimes of levels in 36 Cl and 36 Ar respectively. Large discrepancies exist in the literature for some lifetimes of 36 Cl levels. Transition rates found for decay of the negative parity states in 36 Ar (4178 (3 - ), 4974 (2 - ) and 5171 (5 - ) keV), are compared whith the Maripuu-Hokken model and RPA and TDA predictions [fr

  11. 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.

  12. Stress-induced state transitions in flexible liquid-crystal devices

    International Nuclear Information System (INIS)

    Ho, I-Lin; Chang, Yia-Chung

    2012-01-01

    This work studies the stress-strain dynamics for the transient optoelectronic characteristics of flexible liquid-crystal (LC) devices. Due to the fast response of LC directors, the configuration of the LC is assumed to be in quasi-equilibrium during the process of elastic deformations of the flexible structures. The LC medium hence can be treated effectively as a thin-film layer and can approximately follow the strain-stress mechanism in the solids. Relevant theoretical algorithms are studied in this work, and numerical results present the stress-induced state transitions in the π cell.

  13. The transition between monostable and bistable states induced by time delay in intracellular calcium oscillation

    International Nuclear Information System (INIS)

    Duan, Wei-Long

    2013-01-01

    The revised role of the time delay of active processes with colored noises of transmission of intracellular Ca 2+ in intracellular calcium oscillation (ICO) is investigated by means of a first-order algorithm based on stochastic simulation. The simulation results indicate that time delay induces a double critical phenomenon and a transition between the monostable and bistable states of the ICO system. In addition, as the time delay increases, for a cytosolic Ca 2+ concentration with weak colored noises there appears a calcium burst, and the Ca 2+ concentration of the calcium store shows nonmonotonic variation. (paper)

  14. Experimental and theoretical examples of the value and limitations of transition state theory

    Science.gov (United States)

    Golden, D. M.

    1979-01-01

    Value and limitations of transition-state theory (TST) are reviewed. TST analyses of the temperature dependence of the 'direct' reactions CH3 + CH3CHO yields CH4 + CH3CO(1) and O + CH4 yields OH + CH3(2) are presented in detail, and other examples of TST usefulness are recalled. Limitations are discussed for bimolecular processes in terms of 'complex' vs. 'direct' mechanisms. The reaction OH + CO yields CO2 + H is discussed in this context. Limitations for unimolecular processes seem to arise only for simple bond fission processes, and recent advances are noted.

  15. Variational transition state theory for multidimensional activated rate processes in the presence of anisotropic friction

    Science.gov (United States)

    Berezhkovskii, Alexander M.; Frishman, Anatoli M.; Pollak, Eli

    1994-09-01

    Variational transition state theory (VTST) is applied to the study of the activated escape of a particle trapped in a multidimensional potential well and coupled to a heat bath. Special attention is given to the dependence of the rate constant on the friction coefficients in the case of anisotropic friction. It is demonstrated explicitly that both the traditional as well as the nontraditional scenarios for the particle escape are recovered uniformly within the framework of VTST. Effects such as saddle point avoidance and friction dependence of the activation energy are derived from VTST using optimized planar dividing surfaces.

  16. Specific features of cavitation phenomena during transition of nitrogen tetroxide and nitrine into metastable state

    International Nuclear Information System (INIS)

    Ermashkevich, V.N.

    1981-01-01

    Some cases of nitrogen tetroxide and nitrine (the nitrogen tetroxide and nitrogen oxide mixture) transition into the metastable state are considered. The influence of some technological processes and NPP control operations on spontaneous superheated liquid boiling in the pipelines and at pump inlet as well as that of the produced gas-liquid mixture on the pump cavitational stoppage are pointed out. It is shown that in the case of eliminating the spontaneous liquid boiling cause, the pump restores its parameters to their original quantities [ru

  17. Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility.

    Science.gov (United States)

    Jain, Amber; Herman, Michael F; Ouyang, Wenjun; Subotnik, Joseph E

    2015-10-07

    We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards.

  18. The Welfare to Work Transition in the United States: Implications for Work-Related Learning

    Science.gov (United States)

    Fisher, James C.; Martin, Larry G.

    2000-11-01

    This paper summarizes the legislation upon which the current welfare-to-work transition in the United States is based and describes characteristics of the former welfare population from which various tiers of employment options have emerged: unsubsidized-employed workers, subsidized-employed workers, subsidized-unemployed recipients, and unsubsidized-unemployed individuals. It also discusses current program emphases, and presents a format for directions for future program development which includes academic programs, situated cognition programs, integrated literacy/occupational skills programs, and integrated literacy/soft skills training.

  19. Core-state models for fuel management of equilibrium and transition cycles in pressurized water reactors

    International Nuclear Information System (INIS)

    Aragones, J.M.; Martinez-Val, J.M.; Corella, M.R.

    1977-01-01

    Fuel management requires that mass, energy, and reactivity balance be satisfied in each reload cycle. Procedures for selection of alternatives, core-state models, and fuel cost calculations have been developed for both equilibrium and transition cycles. Effective cycle lengths and fuel cycle variables--namely, reload batch size, schedule of incore residence for the fuel, feed enrichments, energy sharing cycle by cycle, and discharge burnup and isotopics--are the variables being considered for fuel management planning with a given energy generation plan, fuel design, recycling strategy, and financial assumptions

  20. Response to work transitions by United States Army personnel: effects of self-esteem, self-efficacy, and career resilience.

    Science.gov (United States)

    Gowan, M A; Craft, S L; Zimmermann, R A

    2000-06-01

    This paper examined association of self-esteem, self-efficacy, and career resilience with the responses of 171 United States Army personnel making the transition to civilian jobs. Specifically, the study addresses whether personality traits are related to the appraisal of the transition from Army to civilian life and to how individuals plan to manage the transition to yield employment success. Self-esteem, self-efficacy, and career resilience were the personality variables examined. Only self-esteem and career resilience were related to harm appraisals of the transition. None of the personality variables were related to use of coping strategies. Limitations of the study and suggestions for research are provided.

  1. MRCI study on the spectroscopic parameters, transition dipole moments and transition probabilities of 16 low-lying states of the BeB radical

    Science.gov (United States)

    Zhou, Dan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2018-03-01

    In this work, we calculate the potential energy curves of 16 Λ-S and 36 Ω states of beryllium boride (BeB) radical using the complete active space self-consistent field method, followed by the valence internally contracted multireference configuration interaction approach with Davidson correction. The 16 Λ-S states are the X2Π, A2Σ+, B2Π, C2Δ, D2Ʃ-, E2Σ+, G2Π, I2Σ+, a4Σ-, b4Π, c4Σ-, d4Δ, e4Σ+, g4Π, h4Π, and 24Σ+, which are obtained from the first three dissociation channels of the BeB radical. The Ω states are obtained from the Λ-S states. Of the Λ-S states, the G2Π, I2Σ+, and h4Π states exhibit double well curves. The G2Π, b4Π, and g4Π states are inverted with the spin-orbit coupling effect included. The d4Δ, e4Σ+, and g4Π states as well as the second well of the h4Π state are very weakly bound. Avoided crossings exist between the G2Π and H2Π states, the A2Σ+ and E2Σ+ states, the c4Σ- and f4Σ- states, the g4Π and h4Π states, the I2Σ+ and 42Σ+ states, as well as the 24Σ+ and 34Σ+ states. To improve the quality of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of the potential energies to the complete basis set limit, are included. The transition dipole moments are computed. Spectroscopic parameters and vibrational levels are determined along with Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many electronic transitions. The transition probabilities are evaluated. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is discussed. The spectroscopic parameters, vibrational levels, and transition probabilities reported in this paper can be considered very reliable and can be employed to predict these states in an appropriate spectroscopy experiment.

  2. Coupled superconducting qudit-resonator system: Energy spectrum, state population, and state transition under microwave drive

    Science.gov (United States)

    Liu, W. Y.; Xu, H. K.; Su, F. F.; Li, Z. Y.; Tian, Ye; Han, Siyuan; Zhao, S. P.

    2018-03-01

    Superconducting quantum multilevel systems coupled to resonators have recently been considered in some applications such as microwave lasing and high-fidelity quantum logical gates. In this work, using an rf-SQUID type phase qudit coupled to a microwave coplanar waveguide resonator, we study both theoretically and experimentally the energy spectrum of the system when the qudit level spacings are varied around the resonator frequency by changing the magnetic flux applied to the qudit loop. We show that the experimental result can be well described by a theoretical model that extends from the usual two-level Jaynes-Cummings system to the present four-level system. It is also shown that due to the small anharmonicity of the phase device a simplified model capturing the leading state interactions fits the experimental spectra very well. Furthermore we use the Lindblad master equation containing various relaxation and dephasing processes to calculate the level populations in the simpler qutrit-resonator system, which allows a clear understanding of the dynamics of the system under the microwave drive. Our results help to better understand and perform the experiments of coupled multilevel and resonator systems and can be applied in the case of transmon or Xmon qudits having similar anharmonicity to the present phase device.

  3. Powder keg divisions in the critical state regime: transition from continuous to explosive percolation

    Directory of Open Access Journals (Sweden)

    Zhou Zongzheng

    2017-01-01

    Full Text Available The underlying microstructure and dynamics of a dense granular material as it evolves towards the “critical state”, a limit state in which the system deforms with an essentially constant volume and stress ratio, remains widely debated in the micromechanics of granular media community. Strain localization, a common mechanism in the large strain regime, further complicates the characterization of this limit state. Here we revisit the evolution to this limit state within the framework of modern percolation theory. Attention is paid to motion transfer: in this context, percolation translates to the emergence of a large-scale connectivity in graphs that embody information on individual grain displacements. We construct each graph G(r by connecting nodes, representing the grains, within a distance r in the displacement-state-space. As r increases, we observe a percolation transition on G(r. The size of the jump discontinuity increases in the lead up to failure, indicating that the nature of percolation transition changes from continuous to explosive. We attribute this to the emergence of collective motion, which manifests in increasingly isolated communities in G(r. At the limit state, where the jump discontinuity is highest and invariant across the different unjamming cycles (drops in stress ratio, G(r encapsulates multiple kinematically distinct communities that are mediated by nodes corresponding to those grains in the shear band. This finding casts light on the dual and opposing roles of the shear band: a mechanism that creates powder keg divisions in the sample, while simultaneously acting as a mechanical link that transfers motion through such subdivisions moving in relative rigid-body motion.

  4. A hyperactive transcriptional state marks genome reactivation at the mitosis–G1 transition

    Science.gov (United States)

    Hsiung, Chris C.-S.; Bartman, Caroline R.; Huang, Peng; Ginart, Paul; Stonestrom, Aaron J.; Keller, Cheryl A.; Face, Carolyne; Jahn, Kristen S.; Evans, Perry; Sankaranarayanan, Laavanya; Giardine, Belinda; Hardison, Ross C.; Raj, Arjun; Blobel, Gerd A.

    2016-01-01

    During mitosis, RNA polymerase II (Pol II) and many transcription factors dissociate from chromatin, and transcription ceases globally. Transcription is known to restart in bulk by telophase, but whether de novo transcription at the mitosis–G1 transition is in any way distinct from later in interphase remains unknown. We tracked Pol II occupancy genome-wide in mammalian cells progressing from mitosis through late G1. Unexpectedly, during the earliest rounds of transcription at the mitosis–G1 transition, ∼50% of active genes and distal enhancers exhibit a spike in transcription, exceeding levels observed later in G1 phase. Enhancer–promoter chromatin contacts are depleted during mitosis and restored rapidly upon G1 entry but do not spike. Of the chromatin-associated features examined, histone H3 Lys27 acetylation levels at individual loci in mitosis best predict the mitosis–G1 transcriptional spike. Single-molecule RNA imaging supports that the mitosis–G1 transcriptional spike can constitute the maximum transcriptional activity per DNA copy throughout the cell division cycle. The transcriptional spike occurs heterogeneously and propagates to cell-to-cell differences in mature mRNA expression. Our results raise the possibility that passage through the mitosis–G1 transition might predispose cells to diverge in gene expression states. PMID:27340175

  5. A hyperactive transcriptional state marks genome reactivation at the mitosis-G1 transition.

    Science.gov (United States)

    Hsiung, Chris C-S; Bartman, Caroline R; Huang, Peng; Ginart, Paul; Stonestrom, Aaron J; Keller, Cheryl A; Face, Carolyne; Jahn, Kristen S; Evans, Perry; Sankaranarayanan, Laavanya; Giardine, Belinda; Hardison, Ross C; Raj, Arjun; Blobel, Gerd A

    2016-06-15

    During mitosis, RNA polymerase II (Pol II) and many transcription factors dissociate from chromatin, and transcription ceases globally. Transcription is known to restart in bulk by telophase, but whether de novo transcription at the mitosis-G1 transition is in any way distinct from later in interphase remains unknown. We tracked Pol II occupancy genome-wide in mammalian cells progressing from mitosis through late G1. Unexpectedly, during the earliest rounds of transcription at the mitosis-G1 transition, ∼50% of active genes and distal enhancers exhibit a spike in transcription, exceeding levels observed later in G1 phase. Enhancer-promoter chromatin contacts are depleted during mitosis and restored rapidly upon G1 entry but do not spike. Of the chromatin-associated features examined, histone H3 Lys27 acetylation levels at individual loci in mitosis best predict the mitosis-G1 transcriptional spike. Single-molecule RNA imaging supports that the mitosis-G1 transcriptional spike can constitute the maximum transcriptional activity per DNA copy throughout the cell division cycle. The transcriptional spike occurs heterogeneously and propagates to cell-to-cell differences in mature mRNA expression. Our results raise the possibility that passage through the mitosis-G1 transition might predispose cells to diverge in gene expression states. © 2016 Hsiung et al.; Published by Cold Spring Harbor Laboratory Press.

  6. Cell-State Transitions Regulated by SLUG Are Critical for Tissue Regeneration and Tumor Initiation

    Directory of Open Access Journals (Sweden)

    Sarah Phillips

    2014-05-01

    Full Text Available Perturbations in stem cell activity and differentiation can lead to developmental defects and cancer. We use an approach involving a quantitative model of cell-state transitions in vitro to gain insights into how SLUG/SNAI2, a key developmental transcription factor, modulates mammary epithelial stem cell activity and differentiation in vivo. In the absence of SLUG, stem cells fail to transition into basal progenitor cells, while existing basal progenitor cells undergo luminal differentiation; together, these changes result in abnormal mammary architecture and defects in tissue function. Furthermore, we show that in the absence of SLUG, mammary stem cell activity necessary for tissue regeneration and cancer initiation is lost. Mechanistically, SLUG regulates differentiation and cellular plasticity by recruiting the chromatin modifier lysine-specific demethylase 1 (LSD1 to promoters of lineage-specific genes to repress transcription. Together, these results demonstrate that SLUG plays a dual role in repressing luminal epithelial differentiation while unlocking stem cell transitions necessary for tumorigenesis.

  7. 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

  8. An equation-of-state-meter of quantum chromodynamics transition from deep learning.

    Science.gov (United States)

    Pang, Long-Gang; Zhou, Kai; Su, Nan; Petersen, Hannah; Stöcker, Horst; Wang, Xin-Nian

    2018-01-15

    A primordial state of matter consisting of free quarks and gluons that existed in the early universe a few microseconds after the Big Bang is also expected to form in high-energy heavy-ion collisions. Determining the equation of state (EoS) of such a primordial matter is the ultimate goal of high-energy heavy-ion experiments. Here we use supervised learning with a deep convolutional neural network to identify the EoS employed in the relativistic hydrodynamic simulations of heavy ion collisions. High-level correlations of particle spectra in transverse momentum and azimuthal angle learned by the network act as an effective EoS-meter in deciphering the nature of the phase transition in quantum chromodynamics. Such EoS-meter is model-independent and insensitive to other simulation inputs including the initial conditions for hydrodynamic simulations.

  9. State estimation for Markov-type genetic regulatory networks with delays and uncertain mode transition rates

    International Nuclear Information System (INIS)

    Liang Jinling; Lam, James; Wang Zidong

    2009-01-01

    This Letter is concerned with the robust state estimation problem for uncertain time-delay Markovian jumping genetic regulatory networks (GRNs) with SUM logic, where the uncertainties enter into both the network parameters and the mode transition rate. The nonlinear functions describing the feedback regulation are assumed to satisfy the sector-like conditions. The main purpose of the problem addressed is to design a linear estimator to approximate the true concentrations of the mRNA and protein through available measurement outputs. By resorting to the Lyapunov functional method and some stochastic analysis tools, it is shown that if a set of linear matrix inequalities (LMIs) is feasible, the desired state estimator, that can ensure the estimation error dynamics to be globally robustly asymptotically stable in the mean square, exists. The obtained LMI conditions are dependent on both the lower and the upper bounds of the delays. An illustrative example is presented to demonstrate the feasibility of the proposed estimation schemes.

  10. Probing the transition state region in catalytic CO oxidation on Ru

    Energy Technology Data Exchange (ETDEWEB)

    Ostrom, H. [Stockholm Univ. (Sweden); Oberg, H. [Stockholm Univ. (Sweden); Xin, H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); LaRue, J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Beye, M. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Dell' Angela, M. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Gladh, J. [Stockholm Univ. (Sweden); Ng, M. L. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Sellberg, J. A. [Stockholm Univ. (Sweden); SLAC National Accelerator Lab., Menlo Park, CA (United States); Kaya, S. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Mercurio, G. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Nordlund, D. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Hantschmann, M. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Hieke, F. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Kuhn, D. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Schlotter, W. F. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Dakovski, G. L. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Turner, J. J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Minitti, M. P. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Mitra, A. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Moeller, S. P. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Fohlisch, A. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); Wolf, M. [Fritz-Haber Institute of the Max-Planck-Society, Berlin (Germany); Wurth, W. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); DESY Photon Science, Hamburg (Germany); Persson, M. [The Univ. of Liverpool, Liverpool (United Kingdom); Norskov, J. K. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Abild-Pedersen, F. [Stanford Univ., Stanford, CA (United States); Ogasawara, H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Pettersson, L. G. M. [Stockholm Univ. (Sweden); Nilsson, A. [Stockholm Univ. (Sweden); SLAC National Accelerator Lab., Menlo Park, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-02-12

    Femtosecond x-ray laser pulses are used to probe the CO oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and O on the surface, allowing the reactants to collide, and, with a transient close to a picosecond (ps), new electronic states appear in the O K-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond formation between CO and O with a distribution of OC–O bond lengths close to the transition state (TS). After 1 ps, 10% of the CO populate the TS region, which is consistent with predictions based on a quantum oscillator model.

  11. Reassessment of fission fragment angular distributions from continuum states in the context of transition-state theory

    International Nuclear Information System (INIS)

    Vaz, L.C.; Alexander, J.M.

    1983-01-01

    Fission angular distributions have been studied for years and have been treated as classic examples of transition-state theory. Early work involving composite nuclei of relatively low excitation energy Esup(*) ( 2 0 (K 2 0 = Psub(eff)T/(h/2π) 2 ) are presented along with comparissons of Psub(eff) to moments of inertia for saddle-point nuclei from the rotating liquid drop model. This model gives an excellent guide for the intermediate spin zone (30 < or approx. I < or approx. 65), while strong shell and/or pairing effects are evident for excitations less than < or approx. 35 MeV. Observations of strong anisotropies for very high-spin systems signal the demise of certain approximations commonly made in the theory, and suggestions are made toward this end. (orig.)

  12. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment

    Science.gov (United States)

    Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J. A.; Setser, Donald W.; Hase, William L.

    2017-10-01

    Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN⋯HF post-reaction potential energy well of ˜10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH2CN rotation, and CH2CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH3CN → HF + CH2CN

  13. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

    Science.gov (United States)

    Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J A; Setser, Donald W; Hase, William L

    2017-10-14

    Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH 3 CN → HF + CH 2 CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH 2 CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH 2 CN and then trapping in the CH 2 CN⋯HF post-reaction potential energy well of ∼10 kcal/mol with respect to the HF + CH 2 CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH 2 CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH 2 CN rotation, and CH 2 CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH 3 CN

  14. 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.

  15. A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

    International Nuclear Information System (INIS)

    Klimes, JirI; Michaelides, Angelos; Bowler, David R

    2010-01-01

    The performance of a variety of techniques for locating transition states on potential energy surfaces is evaluated within the density functional theory framework. Diffusion of a water molecule across NaCl(001) and HCl bond breaking on the same surface are treated as general test cases; the former is an example of a low barrier diffusion process and the latter an example of a relatively high barrier covalent bond rupture event. The methods considered include the nudged elastic band (NEB), Dewar, Healy and Stewart (DHS), dimer, constrained optimization (CO), activation-relaxation technique (ART) and one-side growing string (OGS) as well as novel combinations of the DHS with growing string (DHS + GS) and DHS plus climbing image (CI-DHS). A key conclusion to come from this study is that the NEB method is relatively fast, especially when just a single (climbing) image is used. Indeed, using more images represents an unnecessary computational burden for our set of processes. The dimer method exhibits variable performance; being poor for the water diffusion processes, which have small activation energies, but much more efficient for the HCl bond breaking process which has a higher barrier. When only a poor initial guess of the transition state geometry is available, the CI-DHS scheme is one of the most efficient techniques considered. And as a means to quickly establish an approximate minimum energy pathway the DHS + GS scheme offers some potential.

  16. Transitions between states of labor-force participation among older Israelis.

    Science.gov (United States)

    Achdut, Leah; Tur-Sinai, Aviad; Troitsky, Rita

    2015-03-01

    The study examines the labor-force behavior of Israelis at older ages, focusing on the determinants of the transitions between states of labor-force participation between 2005 and 2010. The study uses panel data from the first two waves of the SHARE-Israel longitudinal survey. A multinomial logit model is used to examine the impact of sociodemographic characteristics, health state, and economic resources on labor-force transitions of people aged 50-67. The results emphasize the role of age and poor health in "pushing" older people out of the labor force or "keeping" them there. Spouse's participation is found to encourage individuals to leave the labor force or to refrain from joining it. However, living with a participating spouse is negatively associated with staying out of the labor force, consistent with the dominance of the complementarity of leisure effect found in the literature. Wealth as an economic resource available to individuals for retirement is also found to encourage individuals to leave the labor force or to refrain from joining it.

  17. 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.

  18. In-Situ Phase Transition Control in the Supercooled State for Robust Active Glass Fiber.

    Science.gov (United States)

    Lv, Shichao; Cao, Maoqing; Li, Chaoyu; Li, Jiang; Qiu, Jianrong; Zhou, Shifeng

    2017-06-21

    The construction of a dopant-activated photonic composite is of great technological importance for various applications, including smart lighting, optical amplification, laser, and optical detection. The bonding arrangement around the introduced dopants largely determines the properties, yet it remains a daunting challenge to manipulate the local state of the matrix (i.e., phase) inside the transparent composite in a controllable manner. Here we demonstrate that the relaxation of the supercooled state enables in-situ phase transition control in glass. Benefiting from the unique local atom arrangement manner, the strategy offers the possibility for simultaneously tuning the chemical environment of the incorporated dopant and engineering the dopant-host interaction. This allows us to effectively activate the dopant with high efficiency (calculated as ∼100%) and profoundly enhance the dopant-host energy-exchange interaction. Our results highlight that the in-situ phase transition control in glass may provide new opportunities for fabrication of unusual photonic materials with intense broadband emission at ∼1100 nm and development of the robust optical detection unit with high compactness and broadband photon-harvesting capability (from X-ray to ultraviolet light).

  19. Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory

    Science.gov (United States)

    Rietze, Clemens; Titov, Evgenii; Lindner, Steven; Saalfrank, Peter

    2017-08-01

    The thermal Z\\to E (back-)isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G* including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model—Z\\to E isomerization in azobenzene—a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the Z\\to E (back-)isomerization of azobenzenes under solvent-free conditions.

  20. Secondary deuterium isotope effects and transition state structure in the aromatic claisen rearrangement

    International Nuclear Information System (INIS)

    McMichael, K.D.; Korver, G.L.

    1979-01-01

    Kinetic experiments were carried out simultaneously on separate methyl salicylate solutions of allyl phenyl ether and its deuterated phenyl analogues at 170 to 195 0 C. Gas chromatographic analysis for allyl phenyl ether using an internal standard (anisole) and mechanical integration produced concentration/time data which were fitted to the exponential form of the first-order rate equation by a standard and nonlinear least-square program. At least 15 points were obtained for each run, covering 10 to 85% reaction. The derived isotope effects show no temperature dependence. Averages for 6 runs with each compound are k/sub H//k/sub α-D 2 / = 1.18 and K/sub H//k/sub γ-D 2 / = 0.95. An equilibrium α effect of 1.30 and a γ effect of 0.87 may be calculated for both deuterium atoms at 185 0 C. These results show that the C--H vibration frequencies are approximately (1.18 - 1)/(1.27 - 1) or 57 to 77% of the way from those of allyl phenyl ether to those of the cyclohexadiene intermediate. The C--H frequencies of the γ carbon in the transition state are about (0.95 - 1)/(0.88 - 1) or 22 to 62% of the way to those of the intermediate. The structure of the transition state, as far as these bonding frequencies are concerned, is consistent with the Claisen rearrangement

  1. High Pressure ZZ-Exchange NMR Reveals Key Features of Protein Folding Transition States.

    Science.gov (United States)

    Zhang, Yi; Kitazawa, Soichiro; Peran, Ivan; Stenzoski, Natalie; McCallum, Scott A; Raleigh, Daniel P; Royer, Catherine A

    2016-11-23

    Understanding protein folding mechanisms and their sequence dependence requires the determination of residue-specific apparent kinetic rate constants for the folding and unfolding reactions. Conventional two-dimensional NMR, such as HSQC experiments, can provide residue-specific information for proteins. However, folding is generally too fast for such experiments. ZZ-exchange NMR spectroscopy allows determination of folding and unfolding rates on much faster time scales, yet even this regime is not fast enough for many protein folding reactions. The application of high hydrostatic pressure slows folding by orders of magnitude due to positive activation volumes for the folding reaction. We combined high pressure perturbation with ZZ-exchange spectroscopy on two autonomously folding protein domains derived from the ribosomal protein, L9. We obtained residue-specific apparent rates at 2500 bar for the N-terminal domain of L9 (NTL9), and rates at atmospheric pressure for a mutant of the C-terminal domain (CTL9) from pressure dependent ZZ-exchange measurements. Our results revealed that NTL9 folding is almost perfectly two-state, while small deviations from two-state behavior were observed for CTL9. Both domains exhibited large positive activation volumes for folding. The volumetric properties of these domains reveal that their transition states contain most of the internal solvent excluded voids that are found in the hydrophobic cores of the respective native states. These results demonstrate that by coupling it with high pressure, ZZ-exchange can be extended to investigate a large number of protein conformational transitions.

  2. Reversibility of magnetic field driven transition from electronic phase separation state to single-phase state in manganites: A microscopic view

    Science.gov (United States)

    Liu, Hao; Lin, Lingfang; Yu, Yang; Lin, Hanxuan; Zhu, Yinyan; Miao, Tian; Bai, Yu; Shi, Qian; Cai, Peng; Kou, Yunfang; Lan, Fanli; Wang, Wenbin; Zhou, Xiaodong; Dong, Shuai; Yin, Lifeng; Shen, Jian

    2017-11-01

    Electronic phase separation (EPS) is a common phenomenon in strongly correlated oxides. For colossal magnetoresistive (CMR) manganites, the EPS is so pronounced that not only does it govern the CMR behavior, but also raises a question whether EPS exists as a ground state for systems or a metastable state. While it has been well known that a magnetic field can drive the transition of the EPS state into a single-phase state in manganites, the reversibility of this transition is not well studied. In this work we use magnetic force microscopy (MFM) to directly visualize the reversibility of the field driven transition between the EPS state and the single-phase state at different temperatures. The MFM images correspond well with the global magnetic and transport property measurements, uncovering the underlying mechanism of the field driven transition between the EPS state and the single-phase state. We argue that EPS state is a consequence of system quenching whose response to an external magnetic field is governed by a local energy landscape.

  3. Inhibition and Structure of Trichomonas vaginalis Purine Nucleoside Phosphorylase with Picomolar Transition State Analogues

    Energy Technology Data Exchange (ETDEWEB)

    Rinaldo-Matthis,A.; Wing, C.; Ghanem, M.; Deng, H.; Wu, P.; Gupta, A.; Tyler, P.; Evans, G.; Furneaux, R.; et al.

    2007-01-01

    Trichomonas vaginalis is a parasitic protozoan purine auxotroph possessing a unique purine salvage pathway consisting of a bacterial type purine nucleoside phosphorylase (PNP) and a purine nucleoside kinase. Thus, T. vaginalis PNP (TvPNP) functions in the reverse direction relative to the PNPs in other organisms. Immucillin-A (ImmA) and DADMe-Immucillin-A (DADMe-ImmA) are transition stte mimics of adenosine with geometric and electrostatic features that resemble early and late transition states of adenosine at the transition state stabilized by TvPNP. ImmA demonstrates slow-onset tight-binding inhibition with TvPNP, to give an equilibrium dissociation constant of 87 pM, an inhibitor release half-time of 17.2 min, and a K{sub m}/K{sub d} ratio of 70,100. DADMe-ImmA resembles a late ribooxacarbenium ion transition state for TvPNP to give a dissociation constant of 30 pM, an inhibitor release half-time of 64 min, and a K{sub m}/K{sub d} ratio of 203,300. The tight binding of DADMe-ImmA supports a late S{sub N}1 transition state. Despite their tight binding to TvPNP, ImmA and DADMe-ImmA are weak inhibitors of human and P. falciparum PNPs. The crystal structures of the TvPNP-ImmA{center_dot}PO{sub 4} and TvPNP{center_dot}DADMe-ImmA{center_dot}PO{sub 4} ternary complexes differ from previous structures with substrate anologues. The tight binding with DADMe-ImmA is in part due to a 2.7 {angstrom} ionic interaction between a PO{sub 4} oxygen and the N1 cation of the hydroxypyrrolidine and is weaker in the TvPNP{center_dot}ImmA{center_dot}PO{sub 4} structure at 3.5 {angstrom}. However, the TvPNP{center_dot}ImmA{center_dot}PO{sub 4} structure includes hydrogen bonds between the 2'-hydroxyl and the protein that are not present in TvPNP{center_dot}DADMe-ImmA{center_dot}PO{sub 4}. These structures explain why DADMe-ImmA binds tighter than ImmA. Immucillin-H is a 12 nM inhibitor of TvPNP but a 56 pM inhibitor of human PNP. And this difference is explained by isotope

  4. High energy (MeV) ion-irradiated π-conjugated polyaniline: Transition from insulating state to carbonized conducting state

    International Nuclear Information System (INIS)

    Park, S.K.; Lee, S.Y.; Lee, C.S.; Kim, H.M.; Joo, J.; Beag, Y.W.; Koh, S.K.

    2004-01-01

    High energy (MeV) C 2+ , F 2+ , and Cl 2+ ions were irradiated onto π-conjugated polyaniline emeraldine base (PAN-EB) samples. The energy of an ion beam was controlled to a range of 3-4.5 MeV, with the ion dosage varying from 1x10 12 to 1x10 16 ions/cm 2 . The highest dc conductivity (σ dc ) at room temperature was measured to be ∼60 S/cm for 4.5 MeV Cl 2+ ion-irradiated PAN-EB samples with a dose of 1x10 16 ions/cm 2 . We observed the transition of high energy ion-irradiated PAN-EB samples from insulating state to conducting state as a function of ion dosage based on σ dc and its temperature dependence. The characteristic peaks of the Raman spectrum of the PAN-EB samples were reduced, while the D-peak (disordered peak) and the G peak (graphitic peak) appeared as the ion dose increased. From the analysis of the D and G peaks of the Raman spectra of the systems compared to multiwalled carbon nanotubes, ion-irradiated graphites, and annealed carbon films, the number of the clusters of hexagon rings with conducting sp 2 -bonded carbons increased with ion dosage. We also observed the increase in the size of the nanocrystalline graphitic domain of the systems with increasing ion dosage. The intensity of normalized electron paramagnelic resonance signal also increased in correlation with ion dose. The results of this study demonstrate that π-conjugated pristine PAN-EB systems changed from insulating state to carbonized conducting state through high energy ion irradiation with high ion dosage

  5. Meissner effects, vortex core states, and the vortex glass phase transition

    International Nuclear Information System (INIS)

    Huang, Ming.

    1991-01-01

    This thesis covers three topics involving Meissner effects and the resulting defect structures. The first is a study of Meissner effects in superconductivity and in systems with broken translational symmetry. The Meissner effect in the superconductors is a rigidity against external magnetic field caused by the breaking of the gauge symmetry. Other condensed matter systems also exhibit rigidities like this: The breaking of the translational symmetry in a cubic-liquid-crystal causes the system to expel twist deformations and the breaking of the translational symmetry in a nematic liquid crystal gives it a tendency to expel twist and bend deformations. In this thesis, the author studies these generalized Meissner effects in detail. The second is a study of the quasiparticle states bound to the vortex defect in superconductors. Scanning-tunneling-microscope measurements by Harald Hess et al. of the local density of states in a vortex core show a pronounced peak at small bias. These measurements contradict with previous theoretical calculations. Here, he solves the Bogoliubov equations to obtain the local density of states in the core and satisfactorily explain the experimental observations. He also predicted additional structure in the local density of states which were later observed in experiments. The third is a study of vortex dynamics in the presence of disorder. A mean field theory is developed for the recently proposed normal to superconducting vortex glass transition. Using techniques developed to study the critical dynamics of spin glasses, he calculates the mean field vortex glass phase boundary and the critical exponents

  6. Cosmological implications of the transition from the false vacuum to the true vacuum state

    Energy Technology Data Exchange (ETDEWEB)

    Stachowski, Aleksander [Jagiellonian University, Astronomical Observatory, Krakow (Poland); Szydlowski, Marek [Jagiellonian University, Astronomical Observatory, Krakow (Poland); Jagiellonian University, Mark Kac Complex Systems Research Centre, Krakow (Poland); Urbanowski, Krzysztof [University of Zielona Gora, Institute of Physics, Zielona Gora (Poland)

    2017-06-15

    We study cosmology with running dark energy. The energy density of dark energy is obtained from the quantum process of transition from the false vacuum state to the true vacuum state. We use the Breit-Wigner energy distribution function to model the quantum unstable systems and obtain the energy density of the dark energy parametrization ρ{sub de}(t). We also use Krauss and Dent's idea linking properties of the quantum mechanical decay of unstable states with the properties of the observed Universe. In the cosmological model with this parametrization there is an energy transfer between dark matter and dark energy. The intensity of this process, measured by a parameter α, distinguishes two scenarios. As the Universe starts from the false vacuum state, for the small value of α (0 < α < 0.4) it goes through an intermediate oscillatory (quantum) regime of the density of dark energy, while for α > 0.4 the density of the dark energy jumps down. In both cases the present value of the density of dark energy is reached. From a statistical analysis we find this model to be in good agreement with the astronomical data and practically indistinguishable from the ΛCDM model. (orig.)

  7. GRHL3 binding and enhancers rearrange as epidermal keratinocytes transition between functional states.

    Directory of Open Access Journals (Sweden)

    Rachel Herndon Klein

    2017-04-01

    Full Text Available Transcription factor binding, chromatin modifications and large scale chromatin re-organization underlie progressive, irreversible cell lineage commitments and differentiation. We know little, however, about chromatin changes as cells enter transient, reversible states such as migration. Here we demonstrate that when human progenitor keratinocytes either differentiate or migrate they form complements of typical enhancers and super-enhancers that are unique for each state. Unique super-enhancers for each cellular state link to gene expression that confers functions associated with the respective cell state. These super-enhancers are also enriched for skin disease sequence variants. GRHL3, a transcription factor that promotes both differentiation and migration, binds preferentially to super-enhancers in differentiating keratinocytes, while during migration, it binds preferentially to promoters along with REST, repressing the expression of migration inhibitors. Key epidermal differentiation transcription factor genes, including GRHL3, are located within super-enhancers, and many of these transcription factors in turn bind to and regulate super-enhancers. Furthermore, GRHL3 represses the formation of a number of progenitor and non-keratinocyte super-enhancers in differentiating keratinocytes. Hence, chromatin relocates GRHL3 binding and enhancers to regulate both the irreversible commitment of progenitor keratinocytes to differentiation and their reversible transition to migration.

  8. Cosmological implications of the transition from the false vacuum to the true vacuum state

    International Nuclear Information System (INIS)

    Stachowski, Aleksander; Szydlowski, Marek; Urbanowski, Krzysztof

    2017-01-01

    We study cosmology with running dark energy. The energy density of dark energy is obtained from the quantum process of transition from the false vacuum state to the true vacuum state. We use the Breit-Wigner energy distribution function to model the quantum unstable systems and obtain the energy density of the dark energy parametrization ρ_d_e(t). We also use Krauss and Dent's idea linking properties of the quantum mechanical decay of unstable states with the properties of the observed Universe. In the cosmological model with this parametrization there is an energy transfer between dark matter and dark energy. The intensity of this process, measured by a parameter α, distinguishes two scenarios. As the Universe starts from the false vacuum state, for the small value of α (0 0.4 the density of the dark energy jumps down. In both cases the present value of the density of dark energy is reached. From a statistical analysis we find this model to be in good agreement with the astronomical data and practically indistinguishable from the ΛCDM model. (orig.)

  9. Effects of a Transition to a Hydrogen Economy on Employment in the United States

    International Nuclear Information System (INIS)

    Tolley, George S.; Jones, Donald W.; Mintz, Marianne M.; Smith, Barton A.; Carlson, Eric; Unnasch, Stefan; Lawrence, Michael; Chmelynski, Harry

    2008-01-01

    The U.S. Department of Energy report, Effects of a Transition to a Hydrogen Economy on Employment in the United States Report to Congress, estimates the effects on employment of a U.S. economy transformation to hydrogen between 2020 and 2050. The report includes study results on employment impacts from hydrogen market expansion in the transportation, stationary, and portable power sectors and highlights possible skill and education needs. This study is in response to Section 1820 of the Energy Policy Act of 2005 (Public Law 109-58) (EPACT). Section 1820, 'Overall Employment in a Hydrogen Economy', requires the Secretary of Energy to carry out a study of the effects of a transition to a hydrogen economy on several employment (types) in the United States. As required by Section 1820, the present report considers: (1) Replacement effects of new goods and services; (2) International competition; (3) Workforce training requirements; (4) Multiple possible fuel cycles, including usage of raw materials; (5) Rates of market penetration of technologies; (6) Regional variations based on geography; and (7) Specific recommendations of the study Both the Administration's National Energy Policy and the Department's Strategic Plan call for reducing U.S. reliance on imported oil and reducing greenhouse gas emissions. The National Energy Policy also acknowledges the need to increase energy supplies and use more energy-efficient technologies and practices. President Bush proposed in his January 2003 State of the Union Address to advance research on hydrogen so that it has the potential to play a major role in America's future energy system. Consistent with these aims, EPACT 2005 authorizes a research, development, and demonstration program for hydrogen and fuel cell technology. Projected results for the national employment impacts, projections of the job creation and job replacement underlying the total employment changes, training implications, regional employment impacts and the

  10. Effects of a Transition to a Hydrogen Economy on Employment in the United States

    Energy Technology Data Exchange (ETDEWEB)

    Tolley, George S.; Jones, Donald W. Mintz, Marianne M.; Smith, Barton A.; Carlson, Eric; Unnasch, Stefan; Lawrence, Michael; Chmelynski, Harry

    2008-07-01

    The U.S. Department of Energy report, Effects of a Transition to a Hydrogen Economy on Employment in the United States Report to Congress, estimates the effects on employment of a U.S. economy transformation to hydrogen between 2020 and 2050. The report includes study results on employment impacts from hydrogen market expansion in the transportation, stationary, and portable power sectors and highlights possible skill and education needs. This study is in response to Section 1820 of the Energy Policy Act of 2005 (Public Law 109-58) (EPACT). Section 1820, “Overall Employment in a Hydrogen Economy,” requires the Secretary of Energy to carry out a study of the effects of a transition to a hydrogen economy on several employment [types] in the United States. As required by Section 1820, the present report considers: • Replacement effects of new goods and services • International competition • Workforce training requirements • Multiple possible fuel cycles, including usage of raw materials • Rates of market penetration of technologies • Regional variations based on geography • Specific recommendations of the study Both the Administration’s National Energy Policy and the Department’s Strategic Plan call for reducing U.S. reliance on imported oil and reducing greenhouse gas emissions. The National Energy Policy also acknowledges the need to increase energy supplies and use more energy-efficient technologies and practices. President Bush proposed in his January 2003 State of the Union Address to advance research on hydrogen so that it has the potential to play a major role in America’s future energy system. Consistent with these aims, EPACT 2005 authorizes a research, development, and demonstration program for hydrogen and fuel cell technology. Projected results for the national employment impacts, projections of the job creation and job replacement underlying the total employment changes, training implications, regional employment impacts and the

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

    Indian Academy of Sciences (India)

    have calculated the forbidden transition (M1 and E2) parameters such as transition energies, log- arithmic weighted ... Keywords. Forbidden transitions; transition energies; logarithmic weighted oscillator strengths; .... optimizing the energy function based on the non-relativistic Hamiltonian of an atom,. HNR = N. ∑ j=1. (12∇ ...

  12. Molecular water oxidation mechanisms followed by transition metals: state of the art.

    Science.gov (United States)

    Sala, Xavier; Maji, Somnath; Bofill, Roger; García-Antón, Jordi; Escriche, Lluís; Llobet, Antoni

    2014-02-18

    One clean alternative to fossil fuels would be to split water using sunlight. However, to achieve this goal, researchers still need to fully understand and control several key chemical reactions. One of them is the catalytic oxidation of water to molecular oxygen, which also occurs at the oxygen evolving center of photosystem II in green plants and algae. Despite its importance for biology and renewable energy, the mechanism of this reaction is not fully understood. Transition metal water oxidation catalysts in homogeneous media offer a superb platform for researchers to investigate and extract the crucial information to describe the different steps involved in this complex reaction accurately. The mechanistic information extracted at a molecular level allows researchers to understand both the factors that govern this reaction and the ones that derail the system to cause decomposition. As a result, rugged and efficient water oxidation catalysts with potential technological applications can be developed. In this Account, we discuss the current mechanistic understanding of the water oxidation reaction catalyzed by transition metals in the homogeneous phase, based on work developed in our laboratories and complemented by research from other groups. Rather than reviewing all of the catalysts described to date, we focus systematically on the several key elements and their rationale from molecules studied in homogeneous media. We organize these catalysts based on how the crucial oxygen-oxygen bond step takes place, whether via a water nucleophilic attack or via the interaction of two M-O units, rather than based on the nuclearity of the water oxidation catalysts. Furthermore we have used DFT methodology to characterize key intermediates and transition states. The combination of both theory and experiments has allowed us to get a complete view of the water oxidation cycle for the different catalysts studied. Finally, we also describe the various deactivation pathways for

  13. State and transition models: Theory, applications, and challenges. In: Briske, D.D. Rangeland Systems: Processes, Management and Challenges

    Science.gov (United States)

    State and transition models (STMs) are used for communicating about ecosystem change in rangelands and other ecosystems, especially the implications for management. The fundamental premise that rangelands can exhibit multiple states is now widely accepted. The current application of STMs for managem...

  14. The shape of the melting curve and phase transitions in the liquid state

    International Nuclear Information System (INIS)

    Yahel, Eyal

    2014-01-01

    The phase diagram of elemental liquids has been found to be surprisingly rich, including variations in the melting curve and transitions in the liquid phase. The effect of these transitions on the shape of the melting curve is reviewed and analyzed. First-order phase transitions intersecting the melting curve imply piecewise continuous melting curves, with solid-solid transitions generating upward kinks or minima and liquid-liquid transitions generating downward kinks or maxima

  15. Prioritizing bird conservation actions in the Prairie Hardwood transition of the Midwestern United States

    Science.gov (United States)

    Thogmartin, Wayne E.; Crimmins, Shawn M.; Pearce, Jennie

    2014-01-01

    Large-scale planning for the conservation of species is often hindered by a poor understanding of factors limiting populations. In regions with declining wildlife populations, it is critical that objective metrics of conservation success are developed to ensure that conservation actions achieve desired results. Using spatially explicit estimates of bird abundance, we evaluated several management alternatives for conserving bird populations in the Prairie Hardwood Transition of the United States. We designed landscapes conserving species at 50% of their current predicted abundance as well as landscapes attempting to achieve species population targets (which often required the doubling of current abundance). Conserving species at reduced (half of current) abundance led to few conservation conflicts. However, because of extensive modification of the landscape to suit human use, strategies for achieving regional population targets for forest bird species would be difficult under even ideal circumstances, and even more so if maintenance of grassland bird populations is also desired. Our results indicated that large-scale restoration of agricultural lands to native grassland and forest habitats may be the most productive conservation action for increasing bird population sizes but the level of landscape transition required to approach target bird population sizes may be societally unacceptable.

  16. 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.

  17. Post-transition state dynamics and product energy partitioning following thermal excitation of the F∙∙∙HCH2 CN transition state: Disagreement with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Pratihar, Subha [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Ma, Xinyou [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Xie, Jing [Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA; Scott, Rebecca [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Gao, Eric [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Ruscic, Branko [Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA and Computation Institute, University of Chicago, Chicago, Illinois 60637, USA; Aquino, Adelia J. A. [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, People’s Republic of China; Institute for Soil Research University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria; Setser, Donald W. [Institute for Soil Research University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria; Hase, William L. [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA

    2017-10-14

    Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. In accord with experiment and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F-HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST for the simulation. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN-HF post-reaction potential energy well of ~10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed, with the majority involving direct dissociation and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. From the simulations and with an anharmonic zero-point energy constraint, the percentage partitioning of the product energy to relative translation, HF rotation, HF vibration, CH2CN rotation and CH2CN vibration is 5, 11, 60, 7, and 16%, respectively. In contrast the experimental energy partitioning percentages to HF rotation and vibration are 6 and 41%. Comparisons are made between the current simulation and those for other F + H

  18. Transition by breaking of analyticity in the ground state of Josephson junction arrays as a static signature of the vortex jamming transition

    KAUST Repository

    Nogawa, Tomoaki

    2012-05-22

    We investigate the ground state of the irrationally frustrated Josephson junction array with a controlling anisotropy parameter λ that is the ratio of the longitudinal Josephson coupling to the transverse one. We find that the ground state has one-dimensional periodicity whose reciprocal lattice vector depends on λ and is incommensurate with the substrate lattice. Approaching the isotropic point λ=1, the so-called hull function of the ground state exhibits analyticity breaking similar to the Aubry transition in the Frenkel-Kontorova model. We find a scaling law for the harmonic spectrum of the hull functions, which suggests the existence of a characteristic length scale diverging at the isotropic point. This critical behavior is directly connected to the jamming transition previously observed in the current-voltage characteristics by a numerical simulation. On top of the ground state there is a gapless continuous band of metastable states, which exhibit the same critical behavior as the ground state. © 2012 American Physical Society.

  19. Insights from the structure of a smallpox virus topoisomerase-DNA transition state mimic

    Science.gov (United States)

    Perry, Kay; Hwang, Young; Bushman, Frederic D.; Van Duyne, Gregory D.

    2010-01-01

    Summary Poxviruses encode their own type IB topoisomerases (TopIBs) which release superhelical tension generated by replication and transcription of their genomes. To investigate the reaction catalyzed viral TopIBs, we have determined the structure of a variola virus topoisomerase-DNA complex trapped as a vanadate transition state mimic. The structure reveals how the viral TopIB enzymes are likely to position the DNA duplex for ligation following relaxation of supercoils and identifies the sources of friction observed in single molecule experiments that argue against free rotation. The structure also identifies a conformational change in the leaving group sugar that must occur prior to cleavage and reveals a mechanism for promoting ligation following relaxation of supercoils that involves a novel Asp-minor groove interaction. Overall, the new structural data support a common catalytic mechanism for the TopIB superfamily but indicate distinct methods for controlling duplex rotation in the small vs. large enzyme subfamilies. PMID:20152159

  20. Phase Transition in the Density of States of Quantum Spin Glasses

    Energy Technology Data Exchange (ETDEWEB)

    Erdős, László, E-mail: lerdos@ist.ac.at [IST Austria (Austria); Schröder, Dominik, E-mail: schroeder.dominik@gmail.com [Ludwig-Maximilians-Universität München (Germany)

    2014-12-15

    We prove that the empirical density of states of quantum spin glasses on arbitrary graphs converges to a normal distribution as long as the maximal degree is negligible compared with the total number of edges. This extends the recent results of Keating et al. (2014) that were proved for graphs with bounded chromatic number and with symmetric coupling distribution. Furthermore, we generalise the result to arbitrary hypergraphs. We test the optimality of our condition on the maximal degree for p-uniform hypergraphs that correspond to p-spin glass Hamiltonians acting on n distinguishable spin- 1/2 particles. At the critical threshold p = n{sup 1/2} we find a sharp classical-quantum phase transition between the normal distribution and the Wigner semicircle law. The former is characteristic to classical systems with commuting variables, while the latter is a signature of noncommutative random matrix theory.

  1. Radiation and penetration matrix elements for magnetic quadrupole transitions between Nilsson states in odd nuclei

    International Nuclear Information System (INIS)

    Feresin, A.P.; Guseva, I.S.

    1984-01-01

    Single-particle matrix elements for magnetic quadrupole gamma radiation in odd deformed nuclei, calculated with the aid of Nilsson-potential wave functions, are presented. Also given are the internal conversion penetration matrix elements, calculated in the same manner. The penetration matrix elements are needed to estimate the nuclear penetration parameter, which determines the deviation of experimental internal conversion coefficients from their standard values given in tables. Matrix elements are given for transitions between all pairs of Nilsson single-particle states with ΔN = 1 and ΔK = 0, 1, and 2 for the nuclear shells with 4< or =N< or =7 and for the two deformation values epsilon = 0.2 and 0.3

  2. Laboratory Observation of a Plasma-Flow-State Transition from Diverging to Stretching a Magnetic Nozzle.

    Science.gov (United States)

    Takahashi, Kazunori; Ando, Akira

    2017-06-02

    An axial magnetic field induced by a plasma flow in a divergent magnetic nozzle is measured when injecting the plasma flow from a radio frequency (rf) plasma source located upstream of the nozzle. The source is operated with a pulsed rf power of 5 kW, and the high density plasma flow is sustained only for the initial ∼100  μsec of the discharge. The measurement shows a decrease in the axial magnetic field near the source exit, whereas an increase in the field is detected at the downstream side of the magnetic nozzle. These results demonstrate a spatial transition of the plasma-flow state from diverging to stretching the magnetic nozzle, where the importance of both the Alfvén and ion Mach numbers is shown.

  3. Ground state oxygen holes and the metal-insulator transition in rare earth nickelates

    Energy Technology Data Exchange (ETDEWEB)

    Schmitt, Thorsten; Bisogni, Valentina; Huang, Yaobo; Strocov, Vladimir [Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Catalano, Sara; Gibert, Marta; Scherwitzl, Raoul; Zubko, Pavlo; Triscone, Jean-Marc [Departement de Physique de la Matiere Condensee, University of Geneva (Switzerland); Green, Robert J.; Balandeh, Shadi; Sawatzky, George [Department of Physics and Astronomy, University of British Columbia, Vancouver (Canada)

    2015-07-01

    Perovskite rare-earth (Re) nickelates ReNiO{sub 3} continue to attract a lot of interest owing to their intriguing properties like a sharp metal to insulator transition (MIT), unusual magnetic order and expected superconductivity in specifically tuned super-lattices. Full understanding of these materials, however, is hampered by the difficulties in describing their electronic ground state (GS). From X-ray absorption (XAS) at the Ni 2p{sub 3/2} edge of thin films of NdNiO{sub 3} and corresponding RIXS maps vs. incident and transferred photon energies we reveal that the electronic GS configuration of NdNiO{sub 3} is composed of delocalized and localized components. Our study conveys that a Ni 3d{sup 8}-like configuration with holes at oxygen takes on the leading role in the GS and the MIT of ReNiO{sub 3} as proposed by recent model theories.

  4. Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Amber; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104 (United States)

    2015-10-07

    We investigate a simple approach to compute a non-adiabatic thermal rate constant using the fewest switches surface hopping (FSSH) dynamics. We study the effects of both decoherence (using our augmented-FSSH (A-FSSH) algorithm) and forbidden hops over a large range of parameters, including high and low friction regimes, and weak and strong electronic coupling regimes. Furthermore, when possible, we benchmark our results against exact hierarchy equations of motion results, where we usually find a maximum error of roughly a factor of two (at reasonably large temperatures). In agreement with Hammes-Schiffer and Tully, we find that a merger of transition state theory and surface hopping can be both accurate and efficient when performed correctly. We further show that detailed balance is followed approximately by A-FSSH dynamics.

  5. A state-and-transition simulation modeling approach for estimating the historical range of variability

    Directory of Open Access Journals (Sweden)

    Kori Blankenship

    2015-04-01

    Full Text Available Reference ecological conditions offer important context for land managers as they assess the condition of their landscapes and provide benchmarks for desired future conditions. State-and-transition simulation models (STSMs are commonly used to estimate reference conditions that can be used to evaluate current ecosystem conditions and to guide land management decisions and activities. The LANDFIRE program created more than 1,000 STSMs and used them to assess departure from a mean reference value for ecosystems in the United States. While the mean provides a useful benchmark, land managers and researchers are often interested in the range of variability around the mean. This range, frequently referred to as the historical range of variability (HRV, offers model users improved understanding of ecosystem function, more information with which to evaluate ecosystem change and potentially greater flexibility in management options. We developed a method for using LANDFIRE STSMs to estimate the HRV around the mean reference condition for each model state in ecosystems by varying the fire probabilities. The approach is flexible and can be adapted for use in a variety of ecosystems. HRV analysis can be combined with other information to help guide complex land management decisions.

  6. 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.

  7. Linking state-and-transition simulation and timber supply models for forest biomass production scenarios

    Directory of Open Access Journals (Sweden)

    Jennifer K. Costanza

    2015-03-01

    Full Text Available We linked state-and-transition simulation models (STSMs with an economics-based timber supply model to examine landscape dynamics in North Carolina through 2050 for three scenarios of forest biomass production. Forest biomass could be an important source of renewable energy in the future, but there is currently much uncertainty about how biomass production would impact landscapes. In the southeastern US, if forests become important sources of biomass for bioenergy, we expect increased land-use change and forest management. STSMs are ideal for simulating these landscape changes, but the amounts of change will depend on drivers such as timber prices and demand for forest land, which are best captured with forest economic models. We first developed state-and-transition model pathways in the ST-Sim software platform for 49 vegetation and land-use types that incorporated each expected type of landscape change. Next, for the three biomass production scenarios, the SubRegional Timber Supply Model (SRTS was used to determine the annual areas of thinning and harvest in five broad forest types, as well as annual areas converted among those forest types, agricultural, and urban lands. The SRTS output was used to define area targets for STSMs in ST-Sim under two scenarios of biomass production and one baseline, business-as-usual scenario. We show that ST-Sim output matched SRTS targets in most cases. Landscape dynamics results indicate that, compared with the baseline scenario, forest biomass production leads to more forest and, specifically, more intensively managed forest on the landscape by 2050. Thus, the STSMs, informed by forest economics models, provide important information about potential landscape effects of bioenergy production.

  8. Using state-and-transition modeling to account for imperfect detection in invasive species management

    Science.gov (United States)

    Frid, Leonardo; Holcombe, Tracy; Morisette, Jeffrey T.; Olsson, Aaryn D.; Brigham, Lindy; Bean, Travis M.; Betancourt, Julio L.; Bryan, Katherine

    2013-01-01

    Buffelgrass, a highly competitive and flammable African bunchgrass, is spreading rapidly across both urban and natural areas in the Sonoran Desert of southern and central Arizona. Damages include increased fire risk, losses in biodiversity, and diminished revenues and quality of life. Feasibility of sustained and successful mitigation will depend heavily on rates of spread, treatment capacity, and cost–benefit analysis. We created a decision support model for the wildland–urban interface north of Tucson, AZ, using a spatial state-and-transition simulation modeling framework, the Tool for Exploratory Landscape Scenario Analyses. We addressed the issues of undetected invasions, identifying potentially suitable habitat and calibrating spread rates, while answering questions about how to allocate resources among inventory, treatment, and maintenance. Inputs to the model include a state-and-transition simulation model to describe the succession and control of buffelgrass, a habitat suitability model, management planning zones, spread vectors, estimated dispersal kernels for buffelgrass, and maps of current distribution. Our spatial simulations showed that without treatment, buffelgrass infestations that started with as little as 80 ha (198 ac) could grow to more than 6,000 ha by the year 2060. In contrast, applying unlimited management resources could limit 2060 infestation levels to approximately 50 ha. The application of sufficient resources toward inventory is important because undetected patches of buffelgrass will tend to grow exponentially. In our simulations, areas affected by buffelgrass may increase substantially over the next 50 yr, but a large, upfront investment in buffelgrass control could reduce the infested area and overall management costs.

  9. Linking state-and-transition simulation and timber supply models for forest biomass production scenarios

    Science.gov (United States)

    Costanza, Jennifer; Abt, Robert C.; McKerrow, Alexa; Collazo, Jaime

    2015-01-01

    We linked state-and-transition simulation models (STSMs) with an economics-based timber supply model to examine landscape dynamics in North Carolina through 2050 for three scenarios of forest biomass production. Forest biomass could be an important source of renewable energy in the future, but there is currently much uncertainty about how biomass production would impact landscapes. In the southeastern US, if forests become important sources of biomass for bioenergy, we expect increased land-use change and forest management. STSMs are ideal for simulating these landscape changes, but the amounts of change will depend on drivers such as timber prices and demand for forest land, which are best captured with forest economic models. We first developed state-and-transition model pathways in the ST-Sim software platform for 49 vegetation and land-use types that incorporated each expected type of landscape change. Next, for the three biomass production scenarios, the SubRegional Timber Supply Model (SRTS) was used to determine the annual areas of thinning and harvest in five broad forest types, as well as annual areas converted among those forest types, agricultural, and urban lands. The SRTS output was used to define area targets for STSMs in ST-Sim under two scenarios of biomass production and one baseline, business-as-usual scenario. We show that ST-Sim output matched SRTS targets in most cases. Landscape dynamics results indicate that, compared with the baseline scenario, forest biomass production leads to more forest and, specifically, more intensively managed forest on the landscape by 2050. Thus, the STSMs, informed by forest economics models, provide important information about potential landscape effects of bioenergy production.

  10. Preferential treatment in transition economy the case of state-owned enterprises in the textile and garment industry in Vietnam

    OpenAIRE

    Knutsen, Hege Merete; Nguyen, Cuong Manh

    2004-01-01

    The article examines the role and contribution of preferential treatment of state enterprises to growth in the textile and garment industry. State enterprises are still the largest single sector in the textile and garment industry in Vietnam, but are losing market shares to private Vietnamese enterprises and foreign-owned enterprises despite the benefits that they enjoy. However, in the present context of economic transition and keen competition in the global market, well-managed state enterp...

  11. Comparative Analysis of Light-Harvesting Antennae and State Transition in chlorina and cpSRP Mutants1[OPEN

    Science.gov (United States)

    Wang, Peng

    2016-01-01

    State transitions in photosynthesis provide for the dynamic allocation of a mobile fraction of light-harvesting complex II (LHCII) to photosystem II (PSII) in state I and to photosystem I (PSI) in state II. In the state I-to-state II transition, LHCII is phosphorylated by STN7 and associates with PSI to favor absorption cross-section of PSI. Here, we used Arabidopsis (Arabidopsis thaliana) mutants with defects in chlorophyll (Chl) b biosynthesis or in the chloroplast signal recognition particle (cpSRP) machinery to study the flexible formation of PS-LHC supercomplexes. Intriguingly, we found that impaired Chl b biosynthesis in chlorina1-2 (ch1-2) led to preferentially stabilized LHCI rather than LHCII, while the contents of both LHCI and LHCII were equally depressed in the cpSRP43-deficient mutant (chaos). In view of recent findings on the modified state transitions in LHCI-deficient mutants (Benson et al., 2015), the ch1-2 and chaos mutants were used to assess the influence of varying LHCI/LHCII antenna size on state transitions. Under state II conditions, LHCII-PSI supercomplexes were not formed in both ch1-2 and chaos plants. LHCII phosphorylation was drastically reduced in ch1-2, and the inactivation of STN7 correlates with the lack of state transitions. In contrast, phosphorylated LHCII in chaos was observed to be exclusively associated with PSII complexes, indicating a lack of mobile LHCII in chaos. Thus, the comparative analysis of ch1-2 and chaos mutants provides new evidence for the flexible organization of LHCs and enhances our understanding of the reversible allocation of LHCII to the two photosystems. PMID:27663408

  12. Comparative Analysis of Light-Harvesting Antennae and State Transition in chlorina and cpSRP Mutants.

    Science.gov (United States)

    Wang, Peng; Grimm, Bernhard

    2016-11-01

    State transitions in photosynthesis provide for the dynamic allocation of a mobile fraction of light-harvesting complex II (LHCII) to photosystem II (PSII) in state I and to photosystem I (PSI) in state II. In the state I-to-state II transition, LHCII is phosphorylated by STN7 and associates with PSI to favor absorption cross-section of PSI. Here, we used Arabidopsis (Arabidopsis thaliana) mutants with defects in chlorophyll (Chl) b biosynthesis or in the chloroplast signal recognition particle (cpSRP) machinery to study the flexible formation of PS-LHC supercomplexes. Intriguingly, we found that impaired Chl b biosynthesis in chlorina1-2 (ch1-2) led to preferentially stabilized LHCI rather than LHCII, while the contents of both LHCI and LHCII were equally depressed in the cpSRP43-deficient mutant (chaos). In view of recent findings on the modified state transitions in LHCI-deficient mutants (Benson et al., 2015), the ch1-2 and chaos mutants were used to assess the influence of varying LHCI/LHCII antenna size on state transitions. Under state II conditions, LHCII-PSI supercomplexes were not formed in both ch1-2 and chaos plants. LHCII phosphorylation was drastically reduced in ch1-2, and the inactivation of STN7 correlates with the lack of state transitions. In contrast, phosphorylated LHCII in chaos was observed to be exclusively associated with PSII complexes, indicating a lack of mobile LHCII in chaos Thus, the comparative analysis of ch1-2 and chaos mutants provides new evidence for the flexible organization of LHCs and enhances our understanding of the reversible allocation of LHCII to the two photosystems. © 2016 American Society of Plant Biologists. All Rights Reserved.

  13. Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

    International Nuclear Information System (INIS)

    Garrett, B.C.; Truhlar, D.G.

    1979-01-01

    Canonical variational transition state theory, microcanonical variational transition state theory, and Miller's unified statistical theory were used in an attempt to correct two major deficiencies of the conventional transition state theory. These are: (1) the necessity of extra assumptions to include quantum mechanical tunneling effects and (2) the fundamental assumption that trajectories crossing a dividing surface in phase space proceed directly to products. The accuracy of these approximate methods were tested by performing calculations for several collinear reactions of hydrogen, deuterium, chlorine, or iodine, with five isotopes of hydrogen molecules and comparison of these results with those from accurate quantitative calculations of the reaction probabilities as functions of energy and of the thermal rate constants as functions of temperature. 49 references, 28 figures, 17 tables

  14. Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Lipi Thukral

    2011-09-01

    Full Text Available Small globular proteins and peptides commonly exhibit two-state folding kinetics in which the rate limiting step of folding is the surmounting of a single free energy barrier at the transition state (TS separating the folded and the unfolded states. An intriguing question is whether the polypeptide chain reaches, and leaves, the TS by completely random fluctuations, or whether there is a directed, stepwise process. Here, the folding TS of a 15-residue β-hairpin peptide, Peptide 1, is characterized using independent 2.5 μs-long unbiased atomistic molecular dynamics (MD simulations (a total of 15 μs. The trajectories were started from fully unfolded structures. Multiple (spontaneous folding events to the NMR-derived conformation are observed, allowing both structural and dynamical characterization of the folding TS. A common loop-like topology is observed in all the TS structures with native end-to-end and turn contacts, while the central segments of the strands are not in contact. Non-native sidechain contacts are present in the TS between the only tryptophan (W11 and the turn region (P7-G9. Prior to the TS the turn is found to be already locked by the W11 sidechain, while the ends are apart. Once the ends have also come into contact, the TS is reached. Finally, along the reactive folding paths the cooperative loss of the W11 non-native contacts and the formation of the central inter-strand native contacts lead to the peptide rapidly proceeding from the TS to the native state. The present results indicate a directed stepwise process to folding the peptide.

  15. Transit Marketing : Review of the State-of-the-Art and a Handbook of Current Practice

    Science.gov (United States)

    1985-04-01

    Over the past decade, marketing has been given increased emphasis as a way to improve both transit rideship and productivity. While there is near universal agreement among transit managers that some level of marketing is necessary, there is far from ...

  16. A harmonic transition state theory model for defect initiation in crystals

    International Nuclear Information System (INIS)

    Delph, T J; Cao, P; Park, H S; Zimmerman, J A

    2013-01-01

    We outline here a model for the initiation of defects in crystals based upon harmonic transition state theory (hTST). This model combines a previously developed model for zero-temperature defect initiation with a multi-dimensional hTST model that is capable of accurately predicting the effects of temperature and loading rate upon defect initiation. The model has several features that set it apart from previous efforts along these lines, most notably a straightforward method of determining the energy barrier between adjacent equilibrium states that does not depend upon a priori information concerning the nature of the defect. We apply the model to two examples, triaxial stretching of a perfect fcc crystal and nanoindentation of a gold substrate. Very good agreement is found between the predictions of the model and independent molecular dynamics (MD) simulations. Among other things, the model predicts a strong dependence of the defect initiation behavior upon the loading parameter. A very attractive feature of this model is that it is valid for arbitrarily slow loading rates, in particular loading rates achievable in the laboratory, and suffers from none of the limitations in this regard inherent in MD simulations. (paper)

  17. Orbit covariance propagation via quadratic-order state transition matrix in curvilinear coordinates

    Science.gov (United States)

    Hernando-Ayuso, Javier; Bombardelli, Claudio

    2017-09-01

    In this paper, an analytical second-order state transition matrix (STM) for relative motion in curvilinear coordinates is presented and applied to the problem of orbit uncertainty propagation in nearly circular orbits (eccentricity smaller than 0.1). The matrix is obtained by linearization around a second-order analytical approximation of the relative motion recently proposed by one of the authors and can be seen as a second-order extension of the curvilinear Clohessy-Wiltshire (C-W) solution. The accuracy of the uncertainty propagation is assessed by comparison with numerical results based on Monte Carlo propagation of a high-fidelity model including geopotential and third-body perturbations. Results show that the proposed STM can greatly improve the accuracy of the predicted relative state: the average error is found to be at least one order of magnitude smaller compared to the curvilinear C-W solution. In addition, the effect of environmental perturbations on the uncertainty propagation is shown to be negligible up to several revolutions in the geostationary region and for a few revolutions in low Earth orbit in the worst case.

  18. Hydrostatic pressure effects on the state density and optical transitions in quantum dots

    International Nuclear Information System (INIS)

    Galindez-Ramirez, G; Perez-Merchancano, S T; Paredes Gutierrez, H; Gonzalez, J D

    2010-01-01

    Using the effective mass approximation and variational method we have computed the effects of hydrostatic pressure on the absorption and photoluminescence spectra in spherical quantum dot GaAs-(Ga, Al) As, considering a finite confinement potential of this particular work we show the optical transitions in quantum of various sizes in the presence of hydrogenic impurities and hydrostatic pressure effects. Our first result describes the spectrum of optical absorption of 500 A QD for different values of hydrostatic pressure P = 0, 20 and 40 Kbar. The absorption peaks are sensitive to the displacement of the impurity center to the edge of the quantum dot and even more when the hydrostatic pressure changes in both cases showing that to the extent that these two effects are stronger quantum dots respond more efficiently. Also this result can be seen in the study of the photoluminescence spectrum as in the case of acceptor impurities consider them more efficiently capture carriers or electrons that pass from the conduction band to the valence band. Density states with randomly distributed impurity show that the additional peaks in the curves of the density of impurity states appear due to the presence of the additional hydrostatic pressure effects.

  19. Bus Rapid Transit and Socioeconomic Condition of Bus Commuters in Lagos State

    Directory of Open Access Journals (Sweden)

    Owolabi L. Kuye

    2017-10-01

    Full Text Available Road transport is one of the most common means of transportation across the world. Bus transportation in Nigeria had witnessed many problems for the past decades considering the growing population with the attendant loss of lives and properties in most cities like Lagos in Nigeria. This paper focuses on the adequacy of services provided by Bus Rapid Transit (BRT in Lagos State with respect to the extent to which it influences the socioeconomic conditions of bus commuters. It examines the effect of services rendered by BRT on cost reduction potential, income and safety. Multistage sampling technique was used to select 20 samples each from all respondents in all local government area in Lagos State to reach a total of three hundred and thirty (330 samples. The data collection instrument was the questionnaire which was validated. Data collected were analysed with the use of descriptive statistics such as means, percentages and standard deviation and inferential statistics such as regression and analysis of variance techniques. Findings showed that BRT services has reduced the cost of bus commuters and also increased safety and security thereby increasing the socioeconomic condition of Lagosians. The study recommends improvements in BRT services through the deployment of technology as it had been used in developed countries.

  20. Energy use, efficiency gains and emission abatement in transitional industrialised economies. Poland and the Baltic states

    Energy Technology Data Exchange (ETDEWEB)

    Salay, Juergen

    1999-05-01

    This thesis is a study of how energy use and air pollution in Poland, Estonia, Latvia and Lithuania have been affected by the economic transition after 1989. It consists of six articles, which examine three different aspects of these changes. The first group of articles analyses the structure of energy use in the Baltic states (Article 1) and Poland (Articles 2 and 3) at the outset of transition. The results show that these countries had a primary energy consumption per GDP which was two to three times higher than in developed market economics because of a more energy intensive structure of the economy and higher specific energy intensities in many sectors of the economy. They also had significantly higher levels of air pollution per primary energy consumption and GDP because of a heavy reliance on fossil fuels, an energy intensive economy and an ineffective control of emissions. The deep fall in energy consumption during the first phase of transition was due to a sharp drop in industrial output and higher fuel prices. In the Baltic states, part of the fall in energy consumption was the result of shortfalls in the supply of oil and gas from Russia. The second group of articles (Articles 4 and 5) examines changes in electricity production, fuel consumption, generation efficiency and sulphur dioxide (SO{sub 2}) emissions in the Polish power industry between 1988 and 1997. The results show that SO{sub 2} emissions dropped by 45 per cent between 1988 and 1997. The drop in emissions was partly the result of a fall in economic activity and electricity production in the early 1990s. Other reasons were more important. One reason was the restructuring of the power industry, during which hard budget constraints were introduced and the price of coal was raised. Another reason for the fall in emissions was the reorganisation and stricter enforcement of environmental protection. Together, these reforms created strong incentives for power plants to switch to high-quality coal

  1. Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

    International Nuclear Information System (INIS)

    Zhao, Bin; Guo, Hua; Sun, Zhigang

    2015-01-01

    Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H 2 O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H 2 O → H 2 + OH reaction. The strong enhancement of reactivity by the H 2 O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal

  2. Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

    Science.gov (United States)

    Zhao, Bin; Sun, Zhigang; Guo, Hua

    2015-06-28

    Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O → H2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.

  3. Racial and ethnic differences in the transition to a teenage birth in the United States.

    Science.gov (United States)

    Manlove, Jennifer; Steward-Streng, Nicole; Peterson, Kristen; Scott, Mindy; Wildsmith, Elizabeth

    2013-06-01

    Rates of teenage childbearing are high in the United States, and they differ substantially by race and ethnicity and nativity status. Data from the National Longitudinal Survey of Youth 1997 cohort were used to link characteristics of white, black, U.S.-born Hispanic and foreign-born Hispanic adolescents to teenage childbearing. Following a sample of 3,294 females aged 12-16 through age 19, discrete-time logistic regression analyses were used to examine which domains of teenagers' lives were associated with the transition to a teenage birth for each racial and ethnic group, and whether these associations help explain racial and ethnic and nativity differences in this transition. In a baseline multivariate analysis controlling for age, compared with whites, foreign-born Hispanics had more than three times the odds of a teenage birth (odds ratio, 3.5), while blacks and native-born Hispanics had about twice the odds (2.1 and 1.9, respectively). Additional controls (for family environments; individual, peer and dating characteristics; characteristics of first sexual relationships; and subsequent sexual experience) reduced the difference between blacks and whites, and between foreign-born Hispanics and whites, and eliminated the difference between U.S.-born Hispanics and whites. Further, if racial or ethnic minority adolescents had the same distribution as did white teenagers across all characteristics, the predicted probability of a teenage birth would be reduced by 40% for blacks and 35% for U.S.-born Hispanics. Differences in the context of adolescence may account for a substantial portion of racial, ethnic and nativity differences in teenage childbearing. Copyright © 2013 by the Guttmacher Institute.

  4. Linking ecosystem services with state-and-transition models to evaluate rangeland management decisions

    Science.gov (United States)

    Lohani, S.; Heilman, P.; deSteiguer, J. E.; Guertin, D. P.; Wissler, C.; McClaran, M. P.

    2014-12-01

    Quantifying ecosystem services is a crucial topic for land management decision making. However, market prices are usually not able to capture all the ecosystem services and disservices. Ecosystem services from rangelands, that cover 70% of the world's land area, are even less well-understood since knowledge of rangelands is limited. This study generated a management framework for rangelands that uses remote sensing to generate state and transition models (STMs) for a large area and a linear programming (LP) model that uses ecosystem services to evaluate natural and/or management induced transitions as described in the STM. The LP optimization model determines the best management plan for a plot of semi-arid land in the Empire Ranch in southeastern Arizona. The model allocated land among management activities (do nothing, grazing, fire, and brush removal) to optimize net benefits and determined the impact of monetizing environmental services and disservices on net benefits, acreage allocation and production output. The ecosystem services under study were forage production (AUM/ac/yr), sediment (lbs/ac/yr), water runoff (inches/yr), soil loss (lbs/ac/yr) and recreation (thousands of number of visitors/ac/yr). The optimization model was run for three different scenarios - private rancher, public rancher including environmental services and excluding disservices, and public rancher including both services and disservices. The net benefit was the highest for the public rancher excluding the disservices. A result from the study is a constrained optimization model that incorporates ecosystem services to analyze investments on conservation and management activities. Rangeland managers can use this model to understand and explain, not prescribe, the tradeoffs of management investments.

  5. Viewing brain processes as Critical State Transitions across levels of organization: Neural events in Cognition and Consciousness, and general principles.

    Science.gov (United States)

    Werner, Gerhard

    2009-04-01

    In this theoretical and speculative essay, I propose that insights into certain aspects of neural system functions can be gained from viewing brain function in terms of the branch of Statistical Mechanics currently referred to as "Modern Critical Theory" [Stanley, H.E., 1987. Introduction to Phase Transitions and Critical Phenomena. Oxford University Press; Marro, J., Dickman, R., 1999. Nonequilibrium Phase Transitions in Lattice Models. Cambridge University Press, Cambridge, UK]. The application of this framework is here explored in two stages: in the first place, its principles are applied to state transitions in global brain dynamics, with benchmarks of Cognitive Neuroscience providing the relevant empirical reference points. The second stage generalizes to suggest in more detail how the same principles could also apply to the relation between other levels of the structural-functional hierarchy of the nervous system and between neural assemblies. In this view, state transitions resulting from the processing at one level are the input to the next, in the image of a 'bucket brigade', with the content of each bucket being passed on along the chain, after having undergone a state transition. The unique features of a process of this kind will be discussed and illustrated.

  6. Are rapid transitions between invasive and native species caused by alternative stable states, and does it matter?

    Science.gov (United States)

    Hansen, Gretchen J A; Ives, Anthony R; Vander Zanden, M Jake; Carpenter, Stephen R

    2013-10-01

    Rapid transitions in ecosystem structure, or regime shifts, are a hallmark of alternative stable states (ASS). However, regime shifts can occur even when feedbacks are not strong enough to cause ASS. We investigated the potential for ASS to explain transitions between dominance of an invasive species, rusty crayfish (Orconectes rusticus), and native sunfishes (Lepomis spp.) in northern Wisconsin (USA) lakes. A rapid transition from Lepomis to rusty crayfish dominance occurred as rusty crayfish invaded Trout Lake, and the reverse transition resulted from an eight-year experimental removal of rusty crayfish from Sparkling Lake. We fit a stage-structured population model of species interactions to 31 years of time-series data from each lake. The model identified water level as an important driver, with drought conditions reducing rusty crayfish recruitment and allowing Lepomis dominance. The maximum-likelihood parameter estimates of the negative interaction between rusty crayfish and Lepomis led to ASS in the model, where each species was capable of excluding the other within a narrow range of environmental conditions. However, uncertainty in parameter estimates made it impossible to exclude the potential that rapid transitions were caused by a simpler threshold response lacking alternative equilibria. Simulated forward and backward transitions between species dominance occurred at different environmental conditions (i.e., hysteresis), even when the parameters used for simulation did not predict ASS as a result of slow species responses to environmental drivers. Thus, ASS are possible, but by no means certain, explanations for rapid transitions in this system, and our results highlight the difficulties associated with distinguishing ASS from other types of threshold responses. However, whether regime shifts are caused by ASS may be relatively unimportant in this system, as the range of conditions over which transitions occur is narrow, and under most conditions, the

  7. Identification of predictive biomarkers of disease state in transition dairy cows.

    Science.gov (United States)

    Hailemariam, D; Mandal, R; Saleem, F; Dunn, S M; Wishart, D S; Ametaj, B N

    2014-05-01

    In dairy cows, periparturient disease states, such as metritis, mastitis, and laminitis, are leading to increasingly significant economic losses for the dairy industry. Treatments for these pathologies are often expensive, ineffective, or not cost-efficient, leading to production losses, high veterinary bills, or early culling of the cows. Early diagnosis or detection of these conditions before they manifest themselves could lower their incidence, level of morbidity, and the associated economic losses. In an effort to identify predictive biomarkers for postpartum or periparturient disease states in dairy cows, we undertook a cross-sectional and longitudinal metabolomics study to look at plasma metabolite levels of dairy cows during the transition period, before and after becoming ill with postpartum diseases. Specifically we employed a targeted quantitative metabolomics approach that uses direct flow injection mass spectrometry to track the metabolite changes in 120 different plasma metabolites. Blood plasma samples were collected from 12 dairy cows at 4 time points during the transition period (-4 and -1 wk before and 1 and 4 wk after parturition). Out of the 12 cows studied, 6 developed multiple periparturient disorders in the postcalving period, whereas the other 6 remained healthy during the entire experimental period. Multivariate data analysis (principal component analysis and partial least squares discriminant analysis) revealed a clear separation between healthy controls and diseased cows at all 4 time points. This analysis allowed us to identify several metabolites most responsible for separating the 2 groups, especially before parturition and the start of any postpartum disease. Three metabolites, carnitine, propionyl carnitine, and lysophosphatidylcholine acyl C14:0, were significantly elevated in diseased cows as compared with healthy controls as early as 4 wk before parturition, whereas 2 metabolites, phosphatidylcholine acyl-alkyl C42:4 and

  8. Can quantum transition state theory be defined as an exact t = 0+ limit?

    Science.gov (United States)

    Jang, Seogjoo; Voth, Gregory A.

    2016-02-01

    The definition of the classical transition state theory (TST) as a t → 0+ limit of the flux-side time correlation function relies on the assumption that simultaneous measurement of population and flux is a well defined physical process. However, the noncommutativity of the two measurements in quantum mechanics makes the extension of such a concept to the quantum regime impossible. For this reason, quantum TST (QTST) has been generally accepted as any kind of quantum rate theory reproducing the TST in the classical limit, and there has been a broad consensus that no unique QTST retaining all the properties of TST can be defined. Contrary to this widely held view, Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)] recently suggested that a true QTST can be defined as the exact t → 0+ limit of a certain kind of quantum flux-side time correlation function and that it is equivalent to the ring polymer molecular dynamics (RPMD) TST. This work seeks to question and clarify certain assumptions underlying these suggestions and their implications. First, the time correlation function used by HA as a starting expression is not related to the kinetic rate constant by virtue of linear response theory, which is the first important step in relating a t = 0+ limit to a physically measurable rate. Second, a theoretical analysis calls into question a key step in HA's proof which appears not to rely on an exact quantum mechanical identity. The correction of this makes the true t = 0+ limit of HA's QTST different from the RPMD-TST rate expression, but rather equal to the well-known path integral quantum transition state theory rate expression for the case of centroid dividing surface. An alternative quantum rate expression is then formulated starting from the linear response theory and by applying a recently developed formalism of real time dynamics of imaginary time path integrals [S. Jang, A. V. Sinitskiy, and G. A. Voth, J. Chem. Phys. 140, 154103 (2014)]. It is shown

  9. Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

    Science.gov (United States)

    Palenik, Mark C; Rodriguez, Jorge H

    2014-07-07

    Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.

  10. Coal Transition in the United States. An historical case study for the project 'Coal Transitions: Research and Dialogue on the Future of Coal'

    International Nuclear Information System (INIS)

    Kok, Irem

    2017-01-01

    This is one of the 6 country case-studies commissioned to collect experience on past coal transitions. The 6 countries are: Czech Republic, the Netherlands, Poland, Spain, UK, USA. Their role in the Coal Transitions project was to provide background information for a Synthesis Report for decision makers, and provide general lessons for national project teams to take into account in developing their coal transitions pathways for the future. Over the past decade, the US started to cut down the production and the use of coal, which was affected by unfavorable market dynamics and changing federal regulatory environment. Even before the shale gas revolution and uptake of renewables diminish the use of coal in power generation, coal communities were struggling to meet ends. The regional cost differences between producing states, such as the Appalachian and the Powder River Basins, indicates that coal-impacted communities and workers have lived through the impacts of coal transition at varying magnitudes and time periods. In the period between 2014 and 2016, we have seen the crash of major US coal companies due to declining demand for US coal domestically and internationally. Furthermore, Obama administration's climate change policies negatively impacted coal-fired power plants with additional GHG emission requirements, contributing to declining domestic demand for coal. Combined with market downturn, US coal producers already struggle to pay for high operational costs and legal liabilities under bankruptcy conditions. With under-funded state budgets, coal states are also grappling with financial exposure resulting from pension, health care and reclamation liabilities of bankrupt coal companies. In 2016, former President Obama announced the Power Plus Plan to aid coal-impacted communities and workers to prepare for a low carbon future. The federal budget plan targeted diversification of local economies, funding of health and pension funds of miners and retraining for

  11. Different secondary structure elements as scaffolds for protein folding transition states of two homologous four-helix bundles.

    Science.gov (United States)

    Teilum, Kaare; Thormann, Thorsten; Caterer, Nigel R; Poulsen, Heidi I; Jensen, Peter H; Knudsen, Jens; Kragelund, Birthe B; Poulsen, Flemming M

    2005-04-01

    Comparison of the folding processes for homologue proteins can provide valuable information about details in the interactions leading to the formation of the folding transition state. Here the folding kinetics of 18 variants of yACBP and 3 variants of bACBP have been studied by Phi-value analysis. In combination with Phi-values from previous work, detailed insight into the transition states for folding of both yACBP and bACBP has been obtained. Of the 16 sequence positions that have been studied in both yACBP and bACBP, 5 (V12, I/L27, Y73, V77, and L80) have high Phi-values and appear to be important for the transition state formation in both homologues. Y31, A34, and A69 have high Phi-values only in yACBP, while F5, A9, and I74 have high Phi-values only in bACBP. Thus, additional interactions between helices A2 and A4 appear to be important for the transition state of yACBP, whereas additional interactions between helices A1 and A4 appear to be important for the transition state of bACBP. To examine whether these differences could be assigned to different packing of the residues in the native state, a solution structure of yACBP was determined by NMR. Small changes in the packing of the hydrophobic side-chains, which strengthen the interactions between helices A2 and A4, are observed in yACBP relative to bACBP. It is suggested that different structure elements serve as scaffolds for the folding of the 2 ACBP homologues. (c) 2005 Wiley-Liss, Inc.

  12. Interface and phase transition between Moore-Read and Halperin 331 fractional quantum Hall states: Realization of chiral Majorana fermion

    Science.gov (United States)

    Yang, Kun

    2017-12-01

    We consider an interface separating the Moore-Read state and Halperin 331 state in a half-filled Landau level, which can be realized in a double quantum well system with varying interwell tunneling and/or interaction strengths. In the presence of electron tunneling and strong Coulomb interactions across the interface, we find that all charge modes localize and the only propagating mode left is a chiral Majorana fermion mode. Methods to probe this neutral mode are proposed. A quantum phase transition between the Moore-Read and Halperin 331 states is described by a network of such Majorana fermion modes. In addition to a direct transition, they may also be separated by a phase in which the Majorana fermions are delocalized, realizing an incompressible state which exhibits quantum Hall charge transport and bulk heat conduction.

  13. The political-economic transition and the building of the welfare state in Spain (1975-1986

    Directory of Open Access Journals (Sweden)

    Rafael Muñoz de Bustillo Llorente

    2008-12-01

    Full Text Available This article analyses the economic policy in Spain during the govern- ments of the Spanish political transition from 1975 to 1986. It considers the different areas of economic policy with special emphasis on the development of welfare state issues in this period. Taking into account the difficult economic and political situation in 1975, there were some important advances in social policy and progressive taxation during the period. The transition to democracy in Spain changed the role and size of the public sector above all from 1975 to 1986. The social demands over the political system were possible improvements in the progressive and redistributive policies in education, health, and social programs. Spain’s transition to democracy and the first period of welfare state show a mutually reinforcing and its consequences were the modernization of the Spanish economy. However, from 1986 the economic develop- ment and the progress of welfare state have had a different growth.Key words: Welfare state, Economic transition, Spain.

  14. Effects of a transition to a hydrogen economy on employment in the United States Report to Congress

    Energy Technology Data Exchange (ETDEWEB)

    None, None

    2008-07-01

    DOE's Effects of a Transition to a Hydrogen Economy on Employment in the United States Report to Congress estimates the employment effects of a transformation of the U.S. economy to the use of hydrogen in the 2020 to 2050 timeframe. This report fulfills requirements of section 1820 of the Energy Policy Act of 2005.

  15. Molecular dynamics simulation of bovine pancreatic ribonuclease A-CpA and transition state-like complexes.

    Science.gov (United States)

    Formoso, Elena; Matxain, Jon M; Lopez, Xabier; York, Darrin M

    2010-06-03

    The mechanisms of enzymes are intimately connected with their overall structure and dynamics in solution. Experimentally, it is considerably challenging to provide detailed atomic level information about the conformational events that occur at different stages along the chemical reaction path. Here, theoretical tools may offer new potential insights that complement those obtained from experiments that may not yield an unambiguous mechanistic interpretation. In this study, we apply molecular dynamics simulations of bovine pancreatic ribonuclease A, an archetype ribonuclease, to study the conformational dynamics, structural relaxation, and differential solvation that occur at discrete stages of the transesterification and cleavage reaction. Simulations were performed with explicit solvation with rigorous electrostatics and utilize recently developed molecular mechanical force field parameters for transphosphorylation and hydrolysis transition state analogues. Herein, we present results for the enzyme complexed with the dinucleotide substrate cytidilyl-3',5'-adenosine (CpA) in the reactant, and transphosphorylation and hydrolysis transition states. A detailed analysis of active site structures and hydrogen-bond patterns is presented and compared. The integrity of the overall backbone structure is preserved in the simulations and supports a mechanism whereby His12 stabilizes accumulating negative charge at the transition states through hydrogen-bond donation to the nonbridge oxygens. Lys41 is shown to be highly versatile along the reaction coordinate and can aid in the stabilization of the dianionic transition state, while being poised to act as a general acid catalyst in the hydrolysis step.

  16. Consequences of state transitions on the structural and functional organization of Photosystem I in the green alga Chlamydomonas reinhardtii

    NARCIS (Netherlands)

    Drop, Bartlomiej; Yadav K.N., Sathish; Boekema, Egbert J.; Croce, Roberta

    State transitions represent a photoacclimation process that regulates the light-driven photosynthetic reactions in response to changes in light quality/quantity. It balances the excitation between photosystem I (PSI) and II (PSII) by shuttling LHCII, the main light-harvesting complex of green algae

  17. Developing ecological site and state-and-transition models for grazed riparian pastures at Tejon Ranch, California

    Science.gov (United States)

    Felix P. Ratcliff; James Bartolome; Michele Hammond; Sheri Spiegal; Michael White

    2015-01-01

    Ecological site descriptions and associated state-and-transition models are useful tools for understanding the variable effects of management and environment on range resources. Models for woody riparian sites have yet to be fully developed. At Tejon Ranch, in the southern San Joaquin Valley of California, we are using ecological site theory to investigate the role of...

  18. Bottomonium spectroscopy and radiative transitions involving the chi(bJ)(1P, 2P) states at BABAR

    NARCIS (Netherlands)

    Lees, J. P.; Poireau, V.; Tisserand, V.; Grauges, E.; Palano, A.; Eigen, G.; Stugu, B.; Brown, D. N.; Kerth, L. T.; Kolomensky, Yu. G.; Lynch, G.; Schroeder, T.; Hearty, C.; Mattison, T. S.; McKenna, J. A.; So, R. Y.; Khan, A.; Blinov, V. E.; Buzykaev, A. R.; Druzhinin, V. P.; Golubev, V. B.; Kravchenko, E. A.; Onuchin, A. P.; Serednyakov, S. I.; Skovpen, Yu. I.; Solodov, E. P.; Todyshev, K. Yu.; Lankford, A. J.; Mandelkern, M.; Dey, B.; Gary, J. W.; Long, O.; Campagnari, C.; Sevilla, M. Franco; Hong, T. M.; Kovalskyi, D.; Richman, J. D.; West, C. A.; Eisner, A. M.; Lockman, W. S.; Vazquez, W. Panduro; Schumm, B. A.; Seiden, A.; Chao, D. S.; Echenard, B.; Flood, K. T.; Hitlin, D. G.; Miyashita, T. S.; Ongmongkolkul, P.; Roehrken, M.; Andreassen, R.; Huard, Z.; Meadows, B. T.; Pushpawela, B. G.; Sokoloff, M. D.; Sun, L.; Bloom, P. C.; Ford, W. T.; Gaz, A.; Smith, J. G.; Wagner, S. R.; Ayad, R.; Toki, W. H.; Spaan, B.; Bernard, D.; Verderi, M.; Playfer, S.; Bettoni, D.; Bozzi, C.; Calabrese, R.; Cibinetto, G.; Fioravanti, E.; Garzia, I.; Luppi, E.; Piemontese, L.; Santoro, V.; Calcaterra, A.; de Sangro, R.; Finocchiaro, G.; Martellotti, S.; Patteri, P.; Peruzzi, I. M.; Piccolo, M.; Rama, M.; Zallo, A.; Contri, R.; Lo Vetere, M.; Monge, M. R.; Passaggio, S.; Patrignani, C.; Robutti, E.; Bhuyan, B.; Prasad, V.; Adametz, A.; Uwer, U.; Lacker, M.; Dauncey, P. D.; Mallik, U.; Cochran, J.; Prell, S.; Ahmed, H.; Gritsan, A. V.; Arnaud, N.; Davier, M.; Derkach, D.; Grosdidier, G.; Le Diberder, F.; Lutz, A. M.; Malaescu, B.; Roudeau, P.; Stocchi, A.; Wormser, G.; Lange, D. J.; Wright, D. M.; Coleman, J. P.; Fry, J. R.; Gabathuler, E.; Hutchcroft, D. E.; Payne, D. J.; Touramanis, C.; Bevan, A. J.; Di Lodovico, F.; Sacco, R.; Cowan, G.; Bougher, J.; Brown, D. N.; Davis, C. L.; Denig, A. G.; Fritsch, M.; Gradl, W.; Griessinger, K.; Hafner, A.; Schubert, K. R.; Barlow, R. J.; Lafferty, G. D.; Cenci, R.; Hamilton, B.; Jawahery, A.; Roberts, D. A.; Cowan, R.; Sciolla, G.; Cheaib, R.; Patel, P. M.; Robertson, S. H.; Neri, N.; Palombo, F.; Cremaldi, L.; Godang, R.; Sonnek, P.; Summers, D. J.; Simard, M.; Taras, P.; De Nardo, G.; Onorato, G.; Sciacca, C.; Martinelli, M.; Raven, G.; Jessop, C. P.; LoSecco, J. M.; Honscheid, K.; Kass, R.; Feltresi, E.; Margoni, M.; Morandin, M.; Posocco, M.; Rotondo, M.; Simi, G.; Simonetto, F.; Stroili, R.; Akar, S.; Ben-Haim, E.; Bomben, M.; Bonneaud, G. R.; Briand, H.; Calderini, G.; Chauveau, J.; Leruste, Ph.; Marchiori, G.; Ocariz, J.; Biasini, M.; Manoni, E.; Pacetti, S.; Rossi, A.; Angelini, C.; Batignani, G.; Bettarini, S.; Carpinelli, M.; Casarosa, G.; Cervelli, A.; Chrzaszcz, M.; Forti, F.; Giorgi, M. A.; Lusiani, A.; Oberhof, B.; Paoloni, E.; Perez, A.; Rizzo, G.; Walsh, J. J.; Pegna, D. Lopes; Olsen, J.; Smith, A. J. S.; Faccini, R.; Ferrarotto, F.; Ferroni, F.; Gaspero, M.; Gioi, L. Li; Pilloni, A.; Piredda, G.; Buenger, C.; Dittrich, S.; Gruenber, O.; Hess, M.; Leddig, T.; Voss, C.; Waldi, R.; Adye, T.; Olaiya, E. O.; Wilson, F. F.; Emery, S.; Vasseur, G.; Anulli, F.; Aston, D.; Bard, D. J.; Cartaro, C.; Convery, M. R.; Dorfan, J.; Dubois-Felsmann, G. P.; Dunwoodie, W.; Ebert, M.; Field, R. C.; Fulsom, B. G.; Graham, M. T.; Hast, C.; Innes, W. R.; Kim, P.; Leith, D. W. G. S.; Lewis, P.; Lindemann, D.; Luitz, S.; Luth, V.; Lynch, H. L.; MacFarlane, D. B.; Muller, D. R.; Neal, H.; Perl, M.; Pulliam, T.; Ratcliff, B. N.; Roodman, A.; Salnikov, A. A.; Schindler, R. H.; Snyder, A.; Su, D.; Sullivan, M. K.; Va'vra, J.; Wisniewski, W. J.; Wulsin, H. W.; Purohit, M. V.; White, R. M.; Wilson, J. R.; Randle-Conde, A.; Sekula, S. J.; Bellis, M.; Burchat, P. R.; Puccio, E. M. T.; Alam, M. S.; Ernst, J. A.; Gorodeisky, R.; Guttman, N.; Peimer, D. R.; Soffer, A.; Spanier, S. M.; Ritchie, J. L.; Ruland, A. M.; Schwitters, R. F.; Wray, B. C.; Izen, J. M.; Lou, X. C.; Bianchi, F.; De Mori, F.; Filippi, A.; Gamba, D.; Lanceri, L.; Vitale, L.; Martinez-Vidal, F.; Oyanguren, A.; Villanueva-Perez, P.; Albert, J.; Banerjee, Sw.; Beaulieu, A.; Bernlochner, F. U.; Choi, H. H. F.; Kowalewski, R.; Lewczuk, M. J.; Lueck, T.; Nugent, I. M.; Roney, J. M.; Sobie, R. J.; Tasneem, N.; Gershon, T. J.; Harrison, P. F.; Latham, T. E.; Band, H. R.; Dasu, S.; Pan, Y.; Prepost, R.

    2014-01-01

    We use (121±1) million Υ(3S) and (98±1) million Υ(2S) mesons recorded by the BABAR detector at the PEP-II e+e− collider at SLAC to perform a study of radiative transitions involving the χbJ(1P,2P) states in exclusive decays with μ+μ−γγ final states. We reconstruct twelve channels in four cascades

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

    Science.gov (United States)

    Ku, Wai Lim; Girvan, Michelle; Ott, Edward

    2015-12-01

    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.

  20. Short communication: Proteins from circulating exosomes represent metabolic state in transition dairy cows.

    Science.gov (United States)

    Crookenden, M A; Walker, C G; Peiris, H; Koh, Y; Heiser, A; Loor, J J; Moyes, K M; Murray, A; Dukkipati, V S R; Kay, J K; Meier, S; Roche, J R; Mitchell, M D

    2016-09-01

    provide preliminary evidence of a potential role for exosomes in the immune function in transition dairy cows and exosomal protein cargo as biomarkers of metabolic state. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

  1. Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

    Energy Technology Data Exchange (ETDEWEB)

    Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

    2016-06-28

    Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

  2. 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.

  3. Transition-state characterization: a new approach combining inhibitor analogues and variation in enzyme structure.

    Science.gov (United States)

    Phillips, M A; Kaplan, A P; Rutter, W J; Bartlett, P A

    1992-02-04

    A new strategy of potentially broad application for probing transition-state (TS) analogy in enzymatic systems is described in this paper. The degree to which a series of phosphonate inhibitors act as TS analogues of rat carboxypeptidase A1 has been determined for the wild-type enzyme, for the R127K, R127M, and R127A mutants, and for the R127A mutant in the presence of 0.5 M guanidine hydrochloride. The impact that the mutations have on the inverse second-order rate constants (Km/kcat) for substrate hydrolysis is mirrored by the effect on the inhibition constants (Ki) for the corresponding phosphonate inhibitors. These results demonstrate that the phosphonate moiety mimics some of the electronic as well as the geometric characteristics of the TS. A similar but distinctly separate correlation is observed for tripeptide analogues in comparison to analogues of the dipeptide Cbz-Gly-Phe, reflecting an anomalous mode of binding for the latter system. The selective rate increases and corresponding enhancement in inhibitor binding observed on addition of 0.5 M guanidine hydrochloride to the R127A mutant indicate that the exogenous cation can assume the role played by Arg-127 in stabilizing the TS and in providing substrate selectivity at the P2 position.

  4. Characterisation of transition state structures for protein folding using 'high', 'medium' and 'low' {Phi}-values.

    Science.gov (United States)

    Geierhaas, Christian D; Salvatella, Xavier; Clarke, Jane; Vendruscolo, Michele

    2008-03-01

    It has been suggested that Phi-values, which allow structural information about transition states (TSs) for protein folding to be obtained, are most reliably interpreted when divided into three classes (high, medium and low). High Phi-values indicate almost completely folded regions in the TS, intermediate Phi-values regions with a detectable amount of structure and low Phi-values indicate mostly unstructured regions. To explore the extent to which this classification can be used to characterise in detail the structure of TSs for protein folding, we used Phi-values divided into these classes as restraints in molecular dynamics simulations. This type of procedure is related to that used in NMR spectroscopy to define the structure of native proteins from the measurement of inter-proton distances derived from nuclear Overhauser effects. We illustrate this approach by determining the TS ensembles of five proteins and by showing that the results are similar to those obtained by using as restraints the actual numerical Phi-values measured experimentally. Our results indicate that the simultaneous consideration of a set of low-resolution Phi-values can provide sufficient information for characterising the architecture of a TS for folding of a protein.

  5. Role of Chemical Reactivity and Transition State Modeling for Virtual Screening.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Vyas, Renu; Tambe, Sanjeev S; Radhamohan, Deepthi; Kulkarni, Bhaskar D

    2015-01-01

    Every drug discovery research program involves synthesis of a novel and potential drug molecule utilizing atom efficient, economical and environment friendly synthetic strategies. The current work focuses on the role of the reactivity based fingerprints of compounds as filters for virtual screening using a tool ChemScore. A reactant-like (RLS) and a product- like (PLS) score can be predicted for a given compound using the binary fingerprints derived from the numerous known organic reactions which capture the molecule-molecule interactions in the form of addition, substitution, rearrangement, elimination and isomerization reactions. The reaction fingerprints were applied to large databases in biology and chemistry, namely ChEMBL, KEGG, HMDB, DSSTox, and the Drug Bank database. A large network of 1113 synthetic reactions was constructed to visualize and ascertain the reactant product mappings in the chemical reaction space. The cumulative reaction fingerprints were computed for 4000 molecules belonging to 29 therapeutic classes of compounds, and these were found capable of discriminating between the cognition disorder related and anti-allergy compounds with reasonable accuracy of 75% and AUC 0.8. In this study, the transition state based fingerprints were also developed and used effectively for virtual screening in drug related databases. The methodology presented here provides an efficient handle for the rapid scoring of molecular libraries for virtual screening.

  6. Tools for Resilience Management: Multidisciplinary Development of State-and-Transition Models for Northwest Colorado

    Directory of Open Access Journals (Sweden)

    Emily J. Kachergis

    2013-12-01

    Full Text Available Building models is an important way of integrating knowledge. Testing and updating models of social-ecological systems can inform management decisions and, ultimately, improve resilience. We report on the outcomes of a six-year, multidisciplinary model development process in the sagebrush steppe, USA. We focused on creating state-and-transition models (STMs, conceptual models of ecosystem change that represent nonlinear dynamics and are being adopted worldwide as tools for managing ecosystems. STM development occurred in four steps with four distinct sets of models: (1 local knowledge elicitation using semistructured interviews; (2 ecological data collection using an observational study; (3 model integration using participatory workshops; and (4 model simplification upon review of the literature by a multidisciplinary team. We found that different knowledge types are ultimately complementary. Many of the benefits of the STM-building process flowed from the knowledge integration steps, including improved communication, identification of uncertainties, and production of more broadly credible STMs that can be applied in diverse situations. The STM development process also generated hypotheses about sagebrush steppe dynamics that could be tested by future adaptive management and research. We conclude that multidisciplinary development of STMs has great potential for producing credible, useful tools for managing resilience of social-ecological systems. Based on this experience, we outline a streamlined, participatory STM development process that integrates multiple types of knowledge and incorporates adaptive management.

  7. An automated method to find transition states using chemical dynamics simulations.

    Science.gov (United States)

    Martínez-Núñez, Emilio

    2015-02-05

    A procedure to automatically find the transition states (TSs) of a molecular system (MS) is proposed. It has two components: high-energy chemical dynamics simulations (CDS), and an algorithm that analyzes the geometries along the trajectories to find reactive pathways. Two levels of electronic structure calculations are involved: a low level (LL) is used to integrate the trajectories and also to optimize the TSs, and a higher level (HL) is used to reoptimize the structures. The method has been tested in three MSs: formaldehyde, formic acid (FA), and vinyl cyanide (VC), using MOPAC2012 and Gaussian09 to run the LL and HL calculations, respectively. Both the efficacy and efficiency of the method are very good, with around 15 TS structures optimized every 10 trajectories, which gives a total of 7, 12, and 83 TSs for formaldehyde, FA, and VC, respectively. The use of CDS makes it a powerful tool to unveil possible nonstatistical behavior of the system under study. © 2014 Wiley Periodicals, Inc.

  8. STEADY STATE DUST DISTRIBUTIONS IN DISK VORTICES: OBSERVATIONAL PREDICTIONS AND APPLICATIONS TO TRANSITIONAL DISKS

    International Nuclear Information System (INIS)

    Lyra, Wladimir; Lin, Min-Kai

    2013-01-01

    The Atacama Large Millimeter Array has returned images of transitional disks in which large asymmetries are seen in the distribution of millimeter sized dust in the outer disk. The explanation in vogue borrows from the vortex literature and suggests that these asymmetries are the result of dust trapping in giant vortices, excited via Rossby wave instabilities at planetary gap edges. Due to the drag force, dust trapped in vortices will accumulate in the center and diffusion is needed to maintain a steady state over the lifetime of the disk. While previous work derived semi-analytical models of the process, in this paper we provide analytical steady-steady solutions. Exact solutions exist for certain vortex models. The solution is determined by the vortex rotation profile, the gas scale height, the vortex aspect ratio, and the ratio of dust diffusion to gas-dust friction. In principle, all of these quantities can be derived from observations, which would validate the model and also provide constrains on the strength of the turbulence inside the vortex core. Based on our solution, we derive quantities such as the gas-dust contrast, the trapped dust mass, and the dust contrast at the same orbital location. We apply our model to the recently imaged Oph IRS 48 system, finding values within the range of the observational uncertainties

  9. Computational study of substrate isotope effect probes of transition state structure for acetylcholinesterase catalysis

    International Nuclear Information System (INIS)

    Sikorski, R.S.; Malany, S.; Seravalli, J.; Quinn, D.M.

    2002-01-01

    Secondary isotope effects for carbonyl addition reactions of methyl thioacetate, acetone and acetaldehyde have been calculated by ab initio quantum mechanical methods in an effect to interpret measured β-deuterium isotope effects on acetylcholinesterase-catalysed hydrolysis of acetylthiocholine. The calculated β-deuterium isotope effect for equilibrium addition of methanol to methyl thioacetate is D3 K eq = 0.965, and the corresponding effect for addition of methoxide ion to methyl thioacetate wherein three waters are hydrogen bonded to the carbonyl oxyanion is D3 K eq = 1.086. Neither of these calculated isotope effects is an inverse as the experimental β-deuterium isotope effect for acetylcholinesterase-catalysed hydrolysis of acetylthiocholine, D3 K eq = 0.90±0.03. Structural comparisons show that the water-solvated methoxide adduct of methyl thioacetate is more expanded than is the natural methanol addition adduct, and suggest that the degree of which the isotope effect is inverse (i.e. less than) is inversely correlated to the degree of expansion of the adduct. A similar correlation of α-deuterium and β-deuterium secondary isotope effects with the degree of expansion of the adducts is found for equilibrium additions of methanol and methoxide ion to acetylaldehyde. These computational results suggest that the markedly inverse β-deuterium isotope effect for the acetylcholinesterase reaction arises from enzymatic compression of the transition state. (author)

  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. Time course of myosin heavy chain transitions in neonatal rats: importance of innervation and thyroid state

    Science.gov (United States)

    Adams, G. R.; McCue, S. A.; Zeng, M.; Baldwin, K. M.

    1999-01-01

    During the postnatal period, rat limb muscles adapt to weight bearing via the replacement of embryonic (Emb) and neonatal (Neo) myosin heavy chains (MHCs) by the adult isoforms. Our aim was to characterize this transition in terms of the six MHC isoforms expressed in skeletal muscle and to determine the importance of innervation and thyroid hormone status on the attainment of the adult MHC phenotype. Neonatal rats were made hypothyroid via propylthiouracil (PTU) injection. In normal and PTU subgroups, leg muscles were unilaterally denervated at 15 days of age. The MHC profiles of plantaris (PLN) and soleus (Sol) muscles were determined at 7, 14, 23, and 30 days postpartum. At day 7, the Sol MHC profile was 55% type I, 30% Emb, and 10% Neo; in the PLN, the pattern was 60% Neo and 25% Emb. By day 30 the Sol and PLN had essentially attained an adult MHC profile in the controls. PTU augmented slow MHC expression in the Sol, whereas in the PLN it markedly repressed IIb MHC by retaining neonatal MHC expression. Denervation blunted the upregulation of IIb in the PLN and of Type I in the Sol and shifted the pattern to greater expression of IIa and IIx MHCs in both muscles. In contrast to previous observations, these findings collectively suggest that both an intact thyroid and innervation state are obligatory for the attainment of the adult MHC phenotype, particularly in fast-twitch muscles.

  12. Dicke phase transition with multiple superradiant states in quantum chaotic resonators

    KAUST Repository

    Liu, C.; Di, Falco, A.; Fratalocchi, Andrea

    2014-01-01

    We experimentally investigate the Dicke phase transition in chaotic optical resonators realized with two-dimensional photonics crystals. This setup circumvents the constraints of the system originally investigated by Dicke and allows a detailed study of the various properties of the superradiant transition. Our experimental results, analytical prediction, and numerical modeling based on random-matrix theory demonstrate that the probability density P? of the resonance widths provides a new criterion to test the occurrence of the Dicke transition.

  13. Dicke phase transition with multiple superradiant states in quantum chaotic resonators

    KAUST Repository

    Liu, C.

    2014-06-12

    We experimentally investigate the Dicke phase transition in chaotic optical resonators realized with two-dimensional photonics crystals. This setup circumvents the constraints of the system originally investigated by Dicke and allows a detailed study of the various properties of the superradiant transition. Our experimental results, analytical prediction, and numerical modeling based on random-matrix theory demonstrate that the probability density P? of the resonance widths provides a new criterion to test the occurrence of the Dicke transition.

  14. Gendered transitions to adulthood by college field of study in the United States

    OpenAIRE

    Siqi Han; Dmitry Tumin; Zhenchao Qian

    2016-01-01

    Background: Field of study may influence the timing of transitions to the labor market, marriage, and parenthood among college graduates. Research to date has yet to study how field of study is associated with the interweaving of these transitions in the USA. Objective: The current study examines gendered influences of college field of study on transitions to a series of adult roles, including full-time work, marriage, and parenthood. Methods: We use Cox proportional hazards models and ...

  15. Theoretical spectroscopic studies of the atomic transitions and lifetimes of low-lying states in Ti IV

    International Nuclear Information System (INIS)

    Mandal, Subhasish; Dixit, Gopal; Majumder, Sonjoy; Sahoo, B K; Chaudhuri, R K

    2008-01-01

    The astrophysically important electric quadrupole (E2) and magnetic dipole (M1) transitions for the low-lying states of triply ionized titanium (Ti IV) are calculated very accurately using a state-of-the-art all-order many-body theory called coupled cluster (CC) method in the relativistic framework. Different many-body correlations of the CC theory has been estimated by studying the core and valence electron excitations to the unoccupied states. The calculated excitation energies of different states are in excellent agreement with the measurements. Also, we compare our calculated electric dipole (E1) amplitudes of few transitions with recent many-body calculations by others. The lifetimes of the low-lying states of Ti IV have been estimated and long lifetime is found for the first excited 3d 2 D 5/2 state, which suggested that Ti IV may be one of the useful candidates for many fundamental studies of physics. Most of the forbidden transition results reported here are not available in the literature, to the best of our knowledge

  16. Efficiently reducing transition curvature in heat-assisted magnetic recording with state-of-the-art write heads

    Science.gov (United States)

    Vogler, Christoph; Abert, Claas; Bruckner, Florian; Suess, Dieter

    2017-05-01

    Curvatures of bit transitions on granular media are a serious problem for the read-back process. We address this fundamental issue and propose a possibility to efficiently reduce transition curvatures with state-of-the-art heat-assisted magnetic recording heads. We compare footprints of conventional with those of the proposed head design on different media, consisting of exchange coupled and single phase grains. Additionally, we investigate the impact of various recording parameters, such as the full width at half maximum (FWHM) of the applied heat pulse and the coercivity gradient near the write temperature of the recording grains. The footprints are calculated with a coarse grained model, based on the Landau-Lifshitz-Bloch equation. The presented simulations show a transition curvature reduction of up to 40%, in the case of a medium with exchange coupled grains and a heat pulse with a FWHM of 40 nm. We further give the reason for the straightening of the bit transitions, by means of basic considerations with regard to the effective recording time window of the write process. Besides the transition curvature reduction, the proposed head design yields an improvement of the transition jitter in both down-track and off-track directions.

  17. Antidiabetic Theory of Superconducting State Transition: Phonons and Strong Electron Correlations the Old Physics and New Aspects

    International Nuclear Information System (INIS)

    Banacky, P.

    2010-01-01

    Complex electronic ground state of molecular and solid state system is analyzed on the ab initio level beyond the adiabatic Born-Oppenheimer approximation (BOA). The attention is focused on the band structure fluctuation (BSF) at Fermi level, which is induced by electron-phonon coupling in superconductors, and which is absent in the non-superconducting analogues. The BSF in superconductors results in breakdown of the adiabatic BOA. At these circumstances, chemical potential is substantially reduced and system is stabilized (effect of nuclear dynamics) in the anti adiabatic state at broken symmetry with a gap(s) in one-particle spectrum. Distorted nuclear structure has fluxional character and geometric degeneracy of the anti adiabatic ground state enables formation of mobile bipolarons in real space. It has been shown that an effective attractive e-e interaction (Cooper-pair formation) is in fact correction to electron correlation energy at transition from adiabatic into anti adiabatic ground electronic state. In this respect, Cooper-pair formation is not the primary reason for transition into superconducting state, but it is a consequence of anti adiabatic state formation. It has been shown that thermodynamic properties of system in anti adiabatic state correspond to thermodynamics of superconducting state. Illustrative application of the theory for different types of superconductors is presented.

  18. Application of hydrocyanic acid vapor generation via focused microwave radiation to the preparation of industrial effluent samples prior to free and total cyanide determinations by spectrophotometric flow injection analysis.

    Science.gov (United States)

    Quaresma, Maria Cristina Baptista; de Carvalho, Maria de Fátima Batista; Meirelles, Francis Assis; Santiago, Vânia Maria Junqueira; Santelli, Ricardo Erthal

    2007-02-01

    A sample preparation procedure for the quantitative determination of free and total cyanides in industrial effluents has been developed that involves hydrocyanic acid vapor generation via focused microwave radiation. Hydrocyanic acid vapor was generated from free cyanides using only 5 min of irradiation time (90 W power) and a purge time of 5 min. The HCN generated was absorbed into an accepting NaOH solution using very simple glassware apparatus that was appropriate for the microwave oven cavity. After that, the cyanide concentration was determined within 90 s using a well-known spectrophotometric flow injection analysis system. Total cyanide analysis required 15 min irradiation time (90 W power), as well as chemical conditions such as the presence of EDTA-acetate buffer solution or ascorbic acid, depending on the effluent to be analyzed (petroleum refinery or electroplating effluents, respectively). The detection limit was 0.018 mg CN l(-1) (quantification limit of 0.05 mg CN l(-1)), and the measured RSD was better than 8% for ten independent analyses of effluent samples (1.4 mg l(-1) cyanide). The accuracy of the procedure was assessed via analyte spiking (with free and complex cyanides) and by performing an independent sample analysis based on the standard methodology recommended by the APHA for comparison. The sample preparation procedure takes only 10 min for free and 20 min for total cyanide, making this procedure much faster than traditional methodologies (conventional heating and distillation), which are time-consuming (they require at least 1 h). Samples from oil (sour and stripping tower bottom waters) and electroplating effluents were analyzed successfully.

  19. Integrating Ecosystem Carbon Dynamics into State-and-Transition Simulation Models of Land Use/Land Cover Change

    Science.gov (United States)

    Sleeter, B. M.; Daniel, C.; Frid, L.; Fortin, M. J.

    2016-12-01

    State-and-transition simulation models (STSMs) provide a general approach for incorporating uncertainty into forecasts of landscape change. Using a Monte Carlo approach, STSMs generate spatially-explicit projections of the state of a landscape based upon probabilistic transitions defined between states. While STSMs are based on the basic principles of Markov chains, they have additional properties that make them applicable to a wide range of questions and types of landscapes. A current limitation of STSMs is that they are only able to track the fate of discrete state variables, such as land use/land cover (LULC) classes. There are some landscape modelling questions, however, for which continuous state variables - for example carbon biomass - are also required. Here we present a new approach for integrating continuous state variables into spatially-explicit STSMs. Specifically we allow any number of continuous state variables to be defined for each spatial cell in our simulations; the value of each continuous variable is then simulated forward in discrete time as a stochastic process based upon defined rates of change between variables. These rates can be defined as a function of the realized states and transitions of each cell in the STSM, thus providing a connection between the continuous variables and the dynamics of the landscape. We demonstrate this new approach by (1) developing a simple IPCC Tier 3 compliant model of ecosystem carbon biomass, where the continuous state variables are defined as terrestrial carbon biomass pools and the rates of change as carbon fluxes between pools, and (2) integrating this carbon model with an existing LULC change model for the state of Hawaii, USA.

  20. Flickering gives early warning signals of a critical transition to a eutrophic lake state : Letter

    NARCIS (Netherlands)

    Wang, R.; Dearing, J.; Langdon, P.G.; Zhang, E.; Yang, X.; Dakos, V.; Scheffer, M.

    2012-01-01

    There is a recognized need to anticipate tipping points, or critical transitions, in social–ecological systems1, 2. Studies of mathematical3, 4, 5 and experimental6, 7, 8, 9 systems have shown that systems may ‘wobble’ before a critical transition. Such early warning signals10 may be due to the

  1. 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

  2. Extreme UV observation of 3-3 transitions of niobium in near neon-like charge states

    Energy Technology Data Exchange (ETDEWEB)

    Buchet-Poulizac, M.C. E-mail: marie-claude.buchet-poulizac@lasim.univ-lyon1.fr; Cassimi, A.; Cremer, G.; Grandin, J.-P.; Hennecart, D.; Husson, X.; Jacquet, E.; Wyart, J.-F

    2003-05-01

    The emission spectra of highly ionised niobium ions generated by beam-foil excitation in the range 7-21 nm show most 3-3 transitions belonging to the neon-like ions and neighbouring Na-, Mg- and F- sequences. Wavelengths have been determined in reference to {delta}n=1 transitions between Rydberg states. Line identification have been made by comparison to extra- or interpolation of wavenumbers along isoelectronic sequences when data were available and to ab initio atomic structure calculations, using either a Cowan code or a fully relativistic parametric code for Ne- and F-sequences.

  3. The reduced transition probabilities for excited states of rare-earths and actinide even-even nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Ghumman, S. S. [Department of Physics, Sant Longowal Institute of Engineering and Technology (Deemed University), Longowal, Sangrur-148106, Punjab, India s-ghumman@yahoo.com (India)

    2015-08-28

    The theoretical B(E2) ratios have been calculated on DF, DR and Krutov models. A simple method based on the work of Arima and Iachello is used to calculate the reduced transition probabilities within SU(3) limit of IBA-I framework. The reduced E2 transition probabilities from second excited states of rare-earths and actinide even–even nuclei calculated from experimental energies and intensities from recent data, have been found to compare better with those calculated on the Krutov model and the SU(3) limit of IBA than the DR and DF models.

  4. Divergence of relative difference in Gaussian distribution function and stochastic resonance in a bistable system with frictionless state transition

    Science.gov (United States)

    Kasai, Seiya; Ichiki, Akihisa; Tadokoro, Yukihiro

    2018-03-01

    A bistable system efficiently detects a weak signal by adding noise, which is referred to as stochastic resonance. A previous theory deals with friction in state transition; however, this hypothesis is inadequate when friction force is negligible such as in nano- and molecular-scale systems. We show that, when the transition occurs without friction, the sensitivity of the bistable system to a Gaussian-noise-imposed weak signal becomes significantly high. The sensitivity is determined by the relative difference in noise distribution function. We find that the relative difference in Gaussian distribution function diverges in its tail edge, resulting in a high sensitivity in the present system.

  5. Low-lying electronic states of the OH radical: potential energy curves, dipole moment functions, and transition probabilities

    Energy Technology Data Exchange (ETDEWEB)

    Qin, X.; Zhang, S. D. [Qufu Normal University, Qufu (China)

    2014-12-15

    The six doublet and the two quartet electronic states ({sup 2}Σ{sup +}(2), {sup 2}Σ{sup -}, {sup 2}Π(2), {sup 2}Δ, {sup 4}Σ{sup -}, and {sup 4}Π) of the OH radical have been studied using the multi-reference configuration interaction (MRCI) method where the Davidson correction, core-valence interaction and relativistic effect are considered with large basis sets of aug-cc-pv5z, aug-cc-pcv5z, and cc-pv5z-DK, respectively. Potential energy curves (PECs) and dipole moment functions are also calculated for these states for internuclear distances ranging from 0.05 nm to 0.80 nm. All possible vibrational levels and rotational constants for the bound state X{sup 2}Π and A{sup 2}Σ{sup +} of OH are predicted by numerical solving the radial Schroedinger equation through the Level program, and spectroscopic parameters, which are in good agreements with experimental results, are obtained. Transition dipole moments between the ground state X{sup 2}Π and other excited states are also computed using MRCI, and the transition probability, lifetime, and Franck-Condon factors for the A{sup 2}Σ{sup +} - X{sup 2}Π transition are discussed and compared with existing experimental values.

  6. Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion

    Directory of Open Access Journals (Sweden)

    Stojanović Ljiljana

    2013-01-01

    Full Text Available The ground and low-lying excited doublet electronic states of the HCP+ ion were studied by means of multireference configuration interaction method. Vibronic energy levels of the X2Π state of Σ, Π, Δ, and Φ symmetry, up to the 2500 cm-1, have been calculated variationally, employing previously developed ab initio methods which take into account vibronic and spin-orbit interactions. Obtained vibronic wave functions were used to estimate transition moments between vibronic energy levels of the X2Π and 12Σ+ electronic states. Results were compared to available experimental and theoretical data. [Projekat Ministarstva nauke Republike Srbije, br. 172040

  7. Primary transitions between the yrast superdeformed band and low-lying normal deformed states in {sup 194}Pb

    Energy Technology Data Exchange (ETDEWEB)

    Hauschild, K.; Bernstein, L.A.; Becker, J.A. [Lawrence Livermore National Lab., CA (United States)] [and others

    1996-12-31

    The observation of one-step `primary` gamma-ray transitions directly linking the superdeformed (SD) states to the normal deformed (ND) low-lying states of known excitation energies (E{sub x}), spins and parities (J{sup {pi}}) is crucial to determining the E{sub x} and J{sup {pi}} of the SD states. With this knowledge one can begin to address some of the outstanding problems associated with SD nuclei, such as the identical band issue, and one can also place more stringent restrictions on theoretical calculations which predict SD states and their properties. Brinkman, et al., used the early implementation of the GAMMASPHERE spectrometer array (32 detectors) and proposed a single, candidate {gamma} ray linking the {sup 194}Pb yrast SD band to the low-lying ND states in {sup 194}Pb. Using 55 detectors in the GAMMASPHERE array Khoo, et al., observed multiple links between the yrast SD band in {sup 194}Hg and the low-lying level scheme and conclusively determined E{sub x} and J of the yrast SD states. Here the authors report on an experiment in which Gammasphere with 88 detectors was used and the E{sub x} and J{sup {pi}} values of the yrast SD states in {sup 194}Pb were uniquely determined. Twelve one-step linking transitions between the yrast SD band and low-lying states in {sup 194}Pb have been identified, including the transition proposed by Brinkman. These transitions have been placed in the level scheme of {sup 194}Pb using coincidence relationships and agreements between the energies of the primary transitions and the energy differences in level spacings. Furthermore, measurements of angular asymmetries have yielded the multipolarities of the primaries which have allowed J{sup {pi}} assignments of the {sup 194}Pb SD states to be unambiguously determined for the first time without a priori assumptions about the character of SD bands. A study performed in parallel to this work using the EUROGAM-II array reports similar, but somewhat less extensive, results.

  8. Transition state region in the A-Band photodissociation of allyl iodide—A femtosecond extreme ultraviolet transient absorption study

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacherjee, Aditi, E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Attar, Andrew R., E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Leone, Stephen R., E-mail: srl@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States)

    2016-03-28

    Femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy based on a high-harmonic generation source is used to study the 266 nm induced A-band photodissociation dynamics of allyl iodide (CH{sub 2} =CHCH{sub 2}I). The photolysis of the C—I bond at this wavelength produces iodine atoms both in the ground ({sup 2}P{sub 3/2}, I) and spin-orbit excited ({sup 2}P{sub 1/2}, I*) states, with the latter as the predominant channel. Using XUV absorption at the iodine N{sub 4/5} edge (45–60 eV), the experiments constitute a direct probe of not only the long-lived atomic iodine reaction products but also the fleeting transition state region of the repulsive n{sub I}σ{sup ∗}{sub C—I} excited states. Specifically, three distinct features are identified in the XUV transient absorption spectrum at 45.3 eV, 47.4 eV, and 48.4 eV (denoted transients A, B, and C, respectively), which arise from the repulsive valence-excited nσ{sup ∗} states and project onto the high-lying core-excited states of the dissociating molecule via excitation of 4d(I) core electrons. Transients A and B originate from 4d(I) → n(I) core-to-valence transitions, whereas transient C is best assigned to a 4d(I) →σ{sup ∗}(C—I) transition. The measured differential absorbance of these new features along with the I/I* branching ratios known from the literature is used to suggest a more definitive assignment, albeit provisional, of the transients to specific dissociative states within the A-band manifold. The transients are found to peak around 55 fs–65 fs and decay completely by 145 fs–185 fs, demonstrating the ability of XUV spectroscopy to map the evolution of reactants into products in real time. The similarity in the energies of transients A and B with analogous features observed in methyl iodide [Attar et al. J. Phys. Chem. Lett. 6, 5072, (2015)] together with the new observation of transient C in the present work provides a more complete picture of the valence electronic

  9. High Charge State Ions Extracted from Metal Plasmas in the Transition Regime from Vacuum Spark to High Current Vacuum Arc

    International Nuclear Information System (INIS)

    Yushkov, Georgy Yu.; Anders, A.

    2008-01-01

    Metal ions were extracted from pulsed discharge plasmas operating in the transition region between vacuum spark (transient high voltage of kV) and vacuum arc (arc voltage ∼ 20 V). At a peak current of about 4 kA, and with a pulse duration of 8 (micro)s, we observed mean ion charges states of about 6 for several cathode materials. In the case of platinum, the highest average charge state was 6.74 with ions of charge states as high as 10 present. For gold we found traces of charge state 11, with the highest average charge state of 7.25. At currents higher than 5 kA, non-metallic contaminations started to dominate the ion beam, preventing further enhancement of the metal charge states

  10. Resilience and resistance of sagebrush ecosystems: implications for state and transition models and management treatments

    Science.gov (United States)

    Chambers, Jeanne C.; Miller, Richard F.; Board, David I.; Pyke, David A.; Roundy, Bruce A.; Grace, James B.; Schupp, Eugene W.; Tausch, Robin J.

    2014-01-01

    In sagebrush ecosystems invasion of annual exotics and expansion of piñon (Pinus monophylla Torr. and Frem.) and juniper (Juniperus occidentalis Hook., J. osteosperma [Torr.] Little) are altering fire regimes and resulting in large-scale ecosystem transformations. Management treatments aim to increase resilience to disturbance and enhance resistance to invasive species by reducing woody fuels and increasing native perennial herbaceous species. We used Sagebrush Steppe Treatment Evaluation Project data to test predictions on effects of fire vs. mechanical treatments on resilience and resistance for three site types exhibiting cheatgrass (Bromus tectorum L.) invasion and/or piñon and juniper expansion: 1) warm and dry Wyoming big sagebrush (WY shrub); 2) warm and moist Wyoming big sagebrush (WY PJ); and 3) cool and moist mountain big sagebrush (Mtn PJ). Warm and dry (mesic/aridic) WY shrub sites had lower resilience to fire (less shrub recruitment and native perennial herbaceous response) than cooler and moister (frigid/xeric) WY PJ and Mtn PJ sites. Warm (mesic) WY Shrub and WY PJ sites had lower resistance to annual exotics than cool (frigid to cool frigid) Mtn PJ sites. In WY shrub, fire and sagebrush mowing had similar effects on shrub cover and, thus, on perennial native herbaceous and exotic cover. In WY PJ and Mtn PJ, effects were greater for fire than cut-and-leave treatments and with high tree cover in general because most woody vegetation was removed increasing resources for other functional groups. In WY shrub, about 20% pretreatment perennial native herb cover was necessary to prevent increases in exotics after treatment. Cooler and moister WY PJ and especially Mtn PJ were more resistant to annual exotics, but perennial native herb cover was still required for site recovery. We use our results to develop state and transition models that illustrate how resilience and resistance influence vegetation dynamics and management options.

  11. 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.

  12. Classical generalized transition-state theory. Application to a collinear reaction with two saddle points

    International Nuclear Information System (INIS)

    Garrett, B.C.; Truhlar, D.G.; Grev, R.S.

    1981-01-01

    Accurate classical dynamical fixed-energy reaction probabilities and fixed-temperature rate constants are calculated for the collinear reaction H + FH on a low-barrier model potential energy surface. The calculations cover energies from 0.1 to 100 kcal/mol above threshold and temperatures of 100 to 10,000 K. The accurate results are used to test five approximate theories: conventional transition-state theory (TST), canonical variational theory (CVT), improved canonical variational theory (ICVT), microcanonical variational theory (μVT), and the unified statistical model (US). The first four of these theories involve a single dividing surface in phase space, and the US theory involves three dividing surfaces. The tests are particularly interesting because the potential energy surface has two identical saddle points. At temperatures from 100 to 2000 K, the μVt is the most accurate theory, with errors in the range 11 to 14%; for temperatures from 2000 to 10,000 K, the US theory is the most successful, with errors in the range 3 to 14%. Over the whole range, a factor of 100 in temperature, both theories have errors of 35% or less. Even TST has errors of 47% or less over the whole factor-of-100 temperature range. Although the US model should become exact at threshold for this system, it already underestimates the reaction probability by a factor of 0.64 at 0.1 kcal/mol above threshold. TST and μVT agree with each other within 12% up to an energy 13 kcal/mol above the saddle point energy. 3 figures, 2 tables

  13. Gendered transitions to adulthood by college field of study in the United States

    Directory of Open Access Journals (Sweden)

    Siqi Han

    2016-09-01

    Full Text Available Background: Field of study may influence the timing of transitions to the labor market, marriage, and parenthood among college graduates. Research to date has yet to study how field of study is associated with the interweaving of these transitions in the USA. Objective: The current study examines gendered influences of college field of study on transitions to a series of adult roles, including full-time work, marriage, and parenthood. Methods: We use Cox proportional hazards models and multinomial logistic regression to examine gendered associations between field of study and the three transitions among college graduates of the NLSY97 (National Longitudinal Survey of Youth cohort. Results: Men majoring in STEM achieve early transitions to full-time work, marriage, and parenthood; women majoring in STEM show no significant advantage in finding full-time work and delayed marriage and childbearing; women in business have earlier transitions to full-time work and marriage than women in other fields, demonstrating an advantage similar to that of men in STEM. Conclusions: The contrast between men and women in STEM shows that transition to adulthood remains gendered; the contrast between women in STEM and women in business illustrates that a prestigious career may not necessarily delay family formation. Contribution: The paper shows how stratification by field of study creates gendered demographic outcomes for college graduates. It also demonstrates that women's decisions regarding marriage and parenthood do not uniformly respond to the economic prospect of their work.

  14. Gendered transitions to adulthood by college field of study in the United States.

    Science.gov (United States)

    Han, Siqi; Tumin, Dmitry; Qian, Zhenchao

    2016-01-01

    Field of study may influence the timing of transitions to the labor market, marriage, and parenthood among college graduates. Research to date has yet to study how field of study is associated with the interweaving of these transitions in the USA. The current study examines gendered influences of college field of study on transitions to a series of adult roles, including full-time work, marriage, and parenthood. We use Cox proportional hazards models and multinomial logistic regression to examine gendered associations between field of study and the three transitions among college graduates of the NLSY97 (National Longitudinal Survey of Youth) cohort. Men majoring in STEM achieve early transitions to full-time work, marriage, and parenthood; women majoring in STEM show no significant advantage in finding full-time work and delayed marriage and childbearing; women in business have earlier transitions to full-time work and marriage than women in other fields, demonstrating an advantage similar to that of men in STEM. The contrast between men and women in STEM shows that transition to adulthood remains gendered; the contrast between women in STEM and women in business illustrates that a prestigious career may not necessarily delay family formation.

  15. Gendered transitions to adulthood by college field of study in the United States

    Science.gov (United States)

    Han, Siqi; Tumin, Dmitry; Qian, Zhenchao

    2017-01-01

    BACKGROUND Field of study may influence the timing of transitions to the labor market, marriage, and parenthood among college graduates. Research to date has yet to study how field of study is associated with the interweaving of these transitions in the USA. OBJECTIVE The current study examines gendered influences of college field of study on transitions to a series of adult roles, including full-time work, marriage, and parenthood. METHODS We use Cox proportional hazards models and multinomial logistic regression to examine gendered associations between field of study and the three transitions among college graduates of the NLSY97 (National Longitudinal Survey of Youth) cohort. RESULTS Men majoring in STEM achieve early transitions to full-time work, marriage, and parenthood; women majoring in STEM show no significant advantage in finding full-time work and delayed marriage and childbearing; women in business have earlier transitions to full-time work and marriage than women in other fields, demonstrating an advantage similar to that of men in STEM. CONCLUSIONS The contrast between men and women in STEM shows that transition to adulthood remains gendered; the contrast between women in STEM and women in business illustrates that a prestigious career may not necessarily delay family formation. PMID:29075146

  16. Wigner's dynamical transition state theory in phase space: classical and quantum

    International Nuclear Information System (INIS)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    2008-01-01

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs the evolution from reactants to products in high dimensional systems. In the classical case this is the standard Poincaré–Birkhoff normal form. In the quantum case we develop a normal form based on the Weyl calculus and an explicit algorithm for computing this quantum normal form. The classical normal form allows us to discover and compute the phase space structures that govern classical reaction dynamics. From this knowledge we are able to provide a direct construction of an energy dependent dividing surface in phase space having the properties that trajectories do not locally 're-cross' the surface and the directional flux across the surface is minimal. Using this, we are able to give a formula for the directional flux through the dividing surface that goes beyond the harmonic approximation. We relate this construction to the flux–flux autocorrelation function which is a standard ingredient in the expression for the reaction rate in the chemistry community. We also give a classical mechanical interpretation of the activated complex as a normally hyperbolic invariant manifold (NHIM), and further describe the structure of the NHIM. The quantum normal form provides us with an efficient algorithm to compute quantum reaction rates and we relate this algorithm to the quantum version of the flux–flux autocorrelation function formalism. The significance of the classical phase space structures for the quantum mechanics of reactions is elucidated by studying the phase space distribution of scattering states. The quantum normal form also provides an efficient way of computing Gamov–Siegert resonances. We relate these resonances to the lifetimes of the quantum activated

  17. Electromagnetic transitions in nuclei between states with different deformation for the case H>=Ksub(iota)+Ksub(j)

    International Nuclear Information System (INIS)

    Kopanets, E.G.; Inopin, E.V.; Korda, L.P.

    1980-01-01

    Calculations of matrix elements of the electromagnetic transitions at the multipolarity L>Ksub(i)+Ksub(f), where Ksub(i) and Ksub(f) are the projections of the total moment of the final and initial states on the nucleus symmetry axis, have been carried out E2transitions between the low-lying levels -/ of the rotational bands of 23 Na, 29 P, 35 Cl and 37 Cl nuclei have been investigated. The ranges of the initial and final state deformation parameters are given at which a coincidence is observed between the calculated and experimental values of the probability of E2-transitions between the ground states of the rotational bands. A conclusion has been made that the theory and experiments can agree only on the assumption that changes in nucleus equilibrium deformation take place not only in the case of single-particle levels but also in the case of the same rotational band. This indicates to breaking the adiabatic approximation due to mixing the states with different K caused by the Coriolis interaction [ru

  18. Challenges and Experiences with Electric Propulsion Transit Buses in the United States

    Energy Technology Data Exchange (ETDEWEB)

    Eudy, L.; Gifford, M.

    2003-11-01

    Document provides background for transit agencies and fleets that are considering electric propulsion technologies. It tells them what to expect and plan for when implementing vehicles with electric propulsion systems.

  19. 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...

  20. Antiferromagnetic–paramagnetic state transition of NiO synthesized by pulsed laser deposition

    CSIR Research Space (South Africa)

    Nkosi, SS

    2013-01-01

    Full Text Available respectively from Raman spectroscopy study. These particle sizes are known be affected by substrate temperature during the deposition. Electron spin resonance (ESR) results demonstrated a strange antiferromagnetic to paramagnetic transition at a room...

  1. Photo-induced charge-transfer phase transition of rubidium manganese hexacyanoferrate in ferromagnetic and paramagnetic states

    International Nuclear Information System (INIS)

    Tokoro, Hiroko; Hashimoto, Kazuhito; Ohkoshi, Shin-ichi

    2007-01-01

    A charge transfer phase transition with thermal hysteresis loop is observed in a series of rubidium manganese hexacyanoferrates, RbMn[Fe(China) 6 ] (1), Rb 0.88 Mn[Fe(China) 6 ] 0.96 .0.6H 2 O (2), and Rb 0.97 Mn[Fe(China) 6 ] 0.99 .0.2H 2 O (3). This phase transition is accompanied by a structural change from cubic (F4-bar 3m) to tetragonal (I4-bar m2). Its high-temperature (HT) and low-temperature (LT) phases are composed of Mn II (S=2/5)NC-Fe III (S=1/2) and Mn III (S=2)-NC-Fe II (S=0), respectively. The phase transition is caused by a metal-to-metal charge transfer from Mn II to Fe III and a Jahn-Teller distortion of the produced Mn III ion. At the ferromagnetic state in LT phase of 2, the photo-induced phase transition is observed, i.e., magnetization is quenched by the irradiation with only one shot of laser pulse. This phenomenon is caused by a photo-induced phase transition from the LT phase to the HT phase. In 3, optical switching between LT and HT phases at room temperature in paramagnetic region is observed

  2. State of the Art in Economics Education and Research in Transition Economies

    OpenAIRE

    Boris Pleskovic; Anders Åslund; William Bader; Robert Campbell

    2000-01-01

    The development of the institutional capacity to create and evaluate economic policies remains a critical need—and constraint—in most transition economies if they are to complete the successful passage to fully functioning market economies. To take an active role in the transition process, economic policymakers, business leaders, government officials, and others need a thorough grounding in market-based economics. This requires strengthening economics education and providing support for quali...

  3. Biomass, the green motor in transition. State-of-the-art after the second phase. Appendices

    International Nuclear Information System (INIS)

    Gigler, J.

    2004-01-01

    The project Transition Biomass is part of the transition towards a sustainable energy economy in the Netherlands, initiated by the Ministry of Economic Affairs. The aim of the project is to start a societal process of changes to realize a large-scale and sustainable use of biomass for the production of energy, transportation fuels and products. In the main report an overview is given of the results in 2003. This report comprises the appendices [nl

  4. Ultraviolet transitions from the 2 3P states of helium-like argon

    International Nuclear Information System (INIS)

    Davis, W.A.

    1976-09-01

    This thesis describes the observation of two allowed electric dipole transitions in helium-like argon. The transitions are 2 3 P 2 --2 3 S 1 and 2 3 P 0 --2 3 S 1 . These transitions were observed by using a vacuum ultraviolet monochromator to collect photons from decays-in-flight of a beam-foil excited argon ion beam. The ion beam was generated by the Lawrence Berkeley Laboratory heavy ion linear accelerator (SuperHILAC) and had a beam energy of 138 MeV with a charge current of roughly 500 nanoamperes. After initial observation, the lifetimes and absolute wavelengths of these transitions were measured. The results are tau(2 3 P 2 ) = 1.62 +- 0.08 X 10 -9 sec, tau(2 3 P 0 ) = 4.87 +- 0.44 X 10 -9 sec, lambda(2 3 P 2 --2 3 S 1 ) = 560.2 +- 0.9A, and lambda(2 3 P 0 --2 3 S 1 ) = 660.7 +- 1.1A. This work has demonstrated the observability of these transitions in high-Z ions using beam-foil excitation. Employing a new grazing-incidence spectrometer this work will be pursued in ions of higher Z. Accuracies of at least one part in a thousand should be attainable and will probe the radiative contributions to these transitions to better than 10 percent in a previously unstudied region

  5. On the conversion of the high multipole transition between the 23/2- 3qp state and the 17/2+ rotational state in 177Lu

    International Nuclear Information System (INIS)

    Deepa, S.; Vijay Sai, K.; Ashish, T.; Venkataramaniah, K.; Kailas, S.

    2012-01-01

    Gerl et al through a compilation of Internal Conversion Coefficients (ICCs) of high multipole transitions and a comparison with various theoretical calculations and experimental data concluded that the theoretical values of BRICC are close to experimental values within 1-2% when compared to Hager and Seltzer and Rosel et al values. In a programme supported through a DAE BRNS project, we have been trying to experimentally determine the ICCs of high multipole transitions with high precision to garner support and evidence for the findings of Gerl et al. The present measurement is a part of such an effort. The prolate deformed nucleus 177 Lu lies in the rare earth region with Z = 71 and N = 106 between closed shells. Several three-quasiparticle states as well as states originating from the coupling of a quasi-particle to the γ-vibration of the core were established in 177 Lu at energies above 1200 keV by different groups

  6. The Reaction Mechanism of Claisen Rearrangement Obtained by Transition State Spectroscopy and Single Direct-Dynamics Trajectory

    Directory of Open Access Journals (Sweden)

    Takayoshi Kobayashi

    2013-02-01

    Full Text Available Chemical bond breaking and formation during chemical reactions can be observed using “transition state spectroscopy”. Comparing the measurement result of the transition state spectroscopy with the simulation result of single direct-dynamics trajectory, we have elucidated the reaction dynamics of Claisen rearrangement of allyl vinyl ether. Observed the reaction of the neat sample liquid, we have estimated the time constants of transformation from straight-chain structure to aromatic-like six-membered ring structure forming the C1-C6 bond. The result clarifies that the reaction proceeds via three steps taking longer time than expected from the gas phase calculation. This finding provides new hypothesis and discussions, helping the development of the field of reaction mechanism analysis.

  7. Low to High Spin-State Transition Induced by Charge Ordering in Antiferromagnetic YBaCo2O5

    International Nuclear Information System (INIS)

    Vogt, T.; Woodward, P. M.; Karen, P.; Hunter, B. A.; Henning, P.; Moodenbaugh, A. R.

    2000-01-01

    The oxygen-deficient double perovskite YBaCo 2 O 5 , containing corner-linked CoO 5 square pyramids as principal building units, undergoes a paramagnetic to antiferromagnetic spin ordering at 330 K. This is accompanied by a tetragonal to orthorhombic distortion. Below 220 K orbital ordering and long-range Co 2+ /Co 3+ charge ordering occur as well as a change in the Co 2+ spin state from low to high spin. This transition is shown to be very sensitive to the oxygen content of the sample. To our knowledge this is the first observation of a spin-state transition induced by long-range orbital and charge ordering. (c) 2000 The American Physical Society

  8. Phase Transition and Critical Values of a Nearest-Neighbor System with Uncountable Local State Space on Cayley Trees

    International Nuclear Information System (INIS)

    Jahnel, Benedikt; Külske, Christof; Botirov, Golibjon I.

    2014-01-01

    We consider a ferromagnetic nearest-neighbor model on a Cayley tree of degree k ⩾ 2 with uncountable local state space [0,1] where the energy function depends on a parameter θ ∊[0, 1). We show that for 0 ⩽ θ ⩽ 5 3 k the model has a unique translation-invariant Gibbs measure. If 5 3 k < θ < 1 , there is a phase transition, in particular there are three translation-invariant Gibbs measures

  9. Present status of the microscopic study of low-lying collective states in spherical and transitional nuclei

    International Nuclear Information System (INIS)

    Marumori, Toshio; Takada, Kenjiro; Sakata, Fumihiko.

    1981-12-01

    The history and the present status of the microscopic study of the low-lying collective excited states in spherical and transitional nuclei are discussed by putting emphasis on explaining the rather modern microscopic investigations of the concept of collective subspace. Importance of the dynamical interplay between the pairing and the quadrupole correlations is emphasized as a crucial element to mediate coupling between the collective and non-collective subspace. (author)

  10. Methods used to parameterize the spatially-explicit components of a state-and-transition simulation model

    Directory of Open Access Journals (Sweden)

    Rachel R. Sleeter

    2015-06-01

    Full Text Available Spatially-explicit state-and-transition simulation models of land use and land cover (LULC increase our ability to assess regional landscape characteristics and associated carbon dynamics across multiple scenarios. By characterizing appropriate spatial attributes such as forest age and land-use distribution, a state-and-transition model can more effectively simulate the pattern and spread of LULC changes. This manuscript describes the methods and input parameters of the Land Use and Carbon Scenario Simulator (LUCAS, a customized state-and-transition simulation model utilized to assess the relative impacts of LULC on carbon stocks for the conterminous U.S. The methods and input parameters are spatially explicit and describe initial conditions (strata, state classes and forest age, spatial multipliers, and carbon stock density. Initial conditions were derived from harmonization of multi-temporal data characterizing changes in land use as well as land cover. Harmonization combines numerous national-level datasets through a cell-based data fusion process to generate maps of primary LULC categories. Forest age was parameterized using data from the North American Carbon Program and spatially-explicit maps showing the locations of past disturbances (i.e. wildfire and harvest. Spatial multipliers were developed to spatially constrain the location of future LULC transitions. Based on distance-decay theory, maps were generated to guide the placement of changes related to forest harvest, agricultural intensification/extensification, and urbanization. We analyze the spatially-explicit input parameters with a sensitivity analysis, by showing how LUCAS responds to variations in the model input. This manuscript uses Mediterranean California as a regional subset to highlight local to regional aspects of land change, which demonstrates the utility of LUCAS at many scales and applications.

  11. Methods used to parameterize the spatially-explicit components of a state-and-transition simulation model

    Science.gov (United States)

    Sleeter, Rachel; Acevedo, William; Soulard, Christopher E.; Sleeter, Benjamin M.

    2015-01-01

    Spatially-explicit state-and-transition simulation models of land use and land cover (LULC) increase our ability to assess regional landscape characteristics and associated carbon dynamics across multiple scenarios. By characterizing appropriate spatial attributes such as forest age and land-use distribution, a state-and-transition model can more effectively simulate the pattern and spread of LULC changes. This manuscript describes the methods and input parameters of the Land Use and Carbon Scenario Simulator (LUCAS), a customized state-and-transition simulation model utilized to assess the relative impacts of LULC on carbon stocks for the conterminous U.S. The methods and input parameters are spatially explicit and describe initial conditions (strata, state classes and forest age), spatial multipliers, and carbon stock density. Initial conditions were derived from harmonization of multi-temporal data characterizing changes in land use as well as land cover. Harmonization combines numerous national-level datasets through a cell-based data fusion process to generate maps of primary LULC categories. Forest age was parameterized using data from the North American Carbon Program and spatially-explicit maps showing the locations of past disturbances (i.e. wildfire and harvest). Spatial multipliers were developed to spatially constrain the location of future LULC transitions. Based on distance-decay theory, maps were generated to guide the placement of changes related to forest harvest, agricultural intensification/extensification, and urbanization. We analyze the spatially-explicit input parameters with a sensitivity analysis, by showing how LUCAS responds to variations in the model input. This manuscript uses Mediterranean California as a regional subset to highlight local to regional aspects of land change, which demonstrates the utility of LUCAS at many scales and applications.

  12. Tendency to occupy a statistically dominant spatial state of the flow as a driving force for turbulent transition.

    Science.gov (United States)

    Chekmarev, Sergei F

    2013-03-01

    The transition from laminar to turbulent fluid motion occurring at large Reynolds numbers is generally associated with the instability of the laminar flow. On the other hand, since the turbulent flow characteristically appears in the form of spatially localized structures (e.g., eddies) filling the flow field, a tendency to occupy such a structured state of the flow cannot be ruled out as a driving force for turbulent transition. To examine this possibility, we propose a simple analytical model that treats the flow as a collection of localized spatial structures, each of which consists of elementary cells in which the behavior of the particles (atoms or molecules) is uncorrelated. This allows us to introduce the Reynolds number, associating it with the ratio between the total phase volume for the system and that for the elementary cell. Using the principle of maximum entropy to calculate the most probable size distribution of the localized structures, we show that as the Reynolds number increases, the elementary cells group into the localized structures, which successfully explains turbulent transition and some other general properties of turbulent flows. An important feature of the present model is that a bridge between the spatial-statistical description of the flow and hydrodynamic equations is established. We show that the basic assumptions underlying the model, i.e., that the particles are indistinguishable and elementary volumes of phase space exist in which the state of the particles is uncertain, are involved in the derivation of the Navier-Stokes equation. Taking into account that the model captures essential features of turbulent flows, this suggests that the driving force for the turbulent transition is basically the same as in the present model, i.e., the tendency of the system to occupy a statistically dominant state plays a key role. The instability of the flow at high Reynolds numbers can then be a mechanism to initiate structural rearrangement of

  13. 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...... on the temperatures, microstructured phases of both lamellar and droplet symmetry arise, described by a length scale that is determined by the characteristic temperature controlling the diffusive motion of the active impurities....

  14. Modeling Evolution of Hydrogen Bonding and Stabilization of Transition States in the Process of Cocaine Hydrolysis Catalyzed by Human Butyrylcholinesterase

    OpenAIRE

    Gao, Daquan; Zhan, Chang-Guo

    2006-01-01

    Molecular dynamics (MD) simulations and quantum mechanical/molecular mechanical (QM/MM) calculations were performed on the prereactive enzyme-substrate complex, transition states, intermediates, and product involved in the process of human butyrylcholinesterase (BChE)-catalyzed hydrolysis of (−)-cocaine. The computational results consistently reveal a unique role of the oxyanion hole (consisting of G116, G117, and A199) in BChE-catalyzed hydrolysis of cocaine, as compared to acetylcholinester...

  15. Spin-symmetric solution of an interacting quantum dot attached to superconducting leads: Andreev states and the 0-pi transition

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Pokorný, Vladislav; Žonda, M.

    2016-01-01

    Roč. 89, č. 9 (2016), 1-12, č. článku 197. ISSN 1434-6028 R&D Projects: GA ČR GA15-14259S Institutional support: RVO:68378271 Keywords : mesoscopic and nanoscale systems * And reev bound states * 0-pi transition * perturbation theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.461, year: 2016

  16. Origin of the Hawaiian rainforest and its transition states in long-term primary succession

    Science.gov (United States)

    Mueller-Dombois, D.; Boehmer, H. J.

    2013-07-01

    This paper addresses the question of transition states in the Hawaiian rainforest ecosystem with emphasis on their initial developments. Born among volcanoes in the north central Pacific about 4 million years ago, the Hawaiian rainforest became assembled from spores of algae, fungi, lichens, bryophytes, ferns and from seeds of about 275 flowering plants that over the millennia evolved into ca. 1000 endemic species. Outstanding among the forest builders were the tree ferns (Cibotium spp.) and the 'ōhi'a lehua trees (Metrosideros spp.), which still dominate the Hawaiian rainforest ecosystem today. The structure of this forest is simple. The canopy in closed mature rainforests is dominated by cohorts of Metrosideros polymorpha and the undergrowth by tree fern species of Cibotium. When a new lava flow cuts through this forest, kipuka are formed, i.e., islands of remnant vegetation. On the new volcanic substrate, the assemblage of plant life forms is similar to the assemblage during the evolution of this system. In open juvenile forests, a mat-forming fern, the uluhe fern (Dicranopteris linearis), becomes established. It inhibits further regeneration of the dominant 'ōhi'a tree, thereby reinforcing the cohort structure of the canopy guild. In the later part of its life cycle, the canopy guild breaks down often in synchrony. The trigger is hypothesized to be a climatic perturbation. After the disturbance, the forest becomes reestablished in about 30-40 yr. As the volcanic surfaces age, they go from a mesotrophic to a eutrophic phase, reaching a biophilic nutrient climax by about 1-25 K yr. Thereafter, a regressive oligotrophic phase follows; the soils become exhausted of nutrients. The shield volcanoes break down. Marginally, forest habitats change into bogs and stream ecosystems. The broader 'ōhi'a rainforest redeveloping in the more dissected landscapes of the older islands loses stature, often forming large gaps that are invaded by the aluminum tolerant uluhe fern

  17. Origin of the Hawaiian rainforest and its transition states in long-term primary succession

    Directory of Open Access Journals (Sweden)

    D. Mueller-Dombois

    2013-07-01

    Full Text Available This paper addresses the question of transition states in the Hawaiian rainforest ecosystem with emphasis on their initial developments. Born among volcanoes in the north central Pacific about 4 million years ago, the Hawaiian rainforest became assembled from spores of algae, fungi, lichens, bryophytes, ferns and from seeds of about 275 flowering plants that over the millennia evolved into ca. 1000 endemic species. Outstanding among the forest builders were the tree ferns (Cibotium spp. and the 'ōhi'a lehua trees (Metrosideros spp., which still dominate the Hawaiian rainforest ecosystem today. The structure of this forest is simple. The canopy in closed mature rainforests is dominated by cohorts of Metrosideros polymorpha and the undergrowth by tree fern species of Cibotium. When a new lava flow cuts through this forest, kipuka are formed, i.e., islands of remnant vegetation. On the new volcanic substrate, the assemblage of plant life forms is similar to the assemblage during the evolution of this system. In open juvenile forests, a mat-forming fern, the uluhe fern (Dicranopteris linearis, becomes established. It inhibits further regeneration of the dominant 'ōhi'a tree, thereby reinforcing the cohort structure of the canopy guild. In the later part of its life cycle, the canopy guild breaks down often in synchrony. The trigger is hypothesized to be a climatic perturbation. After the disturbance, the forest becomes reestablished in about 30–40 yr. As the volcanic surfaces age, they go from a mesotrophic to a eutrophic phase, reaching a biophilic nutrient climax by about 1–25 K yr. Thereafter, a regressive oligotrophic phase follows; the soils become exhausted of nutrients. The shield volcanoes break down. Marginally, forest habitats change into bogs and stream ecosystems. The broader 'ōhi'a rainforest redeveloping in the more dissected landscapes of the older islands loses stature, often forming large gaps that are invaded by the aluminum

  18. 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.

  19. Characterization of pH-sensitive molecular switches that trigger the structural transition of vesicular stomatitis virus glycoprotein from the postfusion state toward the prefusion state.

    Science.gov (United States)

    Ferlin, Anna; Raux, Hélène; Baquero, Eduard; Lepault, Jean; Gaudin, Yves

    2014-11-01

    Vesicular stomatitis virus (VSV; the prototype rhabdovirus) fusion is triggered at low pH and mediated by glycoprotein G, which undergoes a low-pH-induced structural transition. A unique feature of rhabdovirus G is that its conformational change is reversible. This allows G to recover its native prefusion state at the viral surface after its transport through the acidic Golgi compartments. The crystal structures of G pre- and postfusion states have been elucidated, leading to the identification of several acidic amino acid residues, clustered in the postfusion trimer, as potential pH-sensitive switches controlling the transition back toward the prefusion state. We mutated these residues and produced a panel of single and double mutants whose fusion properties, conformational change characteristics, and ability to pseudotype a virus lacking the glycoprotein gene were assayed. Some of these mutations were also introduced in the genome of recombinant viruses which were further characterized. We show that D268, located in the segment consisting of residues 264 to 273, which refolds into postfusion helix F during G structural transition, is the major pH sensor while D274, D395, and D393 have additional contributions. Furthermore, a single passage of recombinant virus bearing the mutation D268L (which was demonstrated to stabilize the G postfusion state) resulted in a pseudorevertant with a compensatory second mutation, L271P. This revealed that the propensity of the segment of residues 264 to 273 to refold into helix F has to be finely tuned since either an increase (mutation D268L alone) or a decrease (mutation L271P alone) of this propensity is detrimental to the virus. Vesicular stomatitis virus enters cells via endocytosis. Endosome acidification induces a structural transition of its unique glycoprotein (G), which mediates fusion between viral and endosomal membranes. G conformational change is reversible upon increases in pH. This allows G to recover its native

  20. Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

    Science.gov (United States)

    Zarkevich, Nikolai A.; Johnson, Duane D.

    2015-03-01

    Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

  1. Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method

    CERN Document Server

    Gao Fei; Weber, W J; Corrales, L R; Jonsson, H

    2003-01-01

    Energetic primary recoil atoms from ion implantation or fast neutron irradiation produce isolated point defects and clusters of both vacancies and interstitials. The migration energies and mechanisms for these defects are crucial to successful multiscale modeling of microstructural evolution during ion-implantation, thermal annealing, or under irradiation over long periods of time. The dimer method is employed to search for possible transition states of interstitials and small interstitial clusters in SiC and alpha-Fe. The method uses only the first derivatives of the potential energy to find saddle points without knowledge of the final state of the transition. In SiC, the possible migration pathway for the C interstitial is found to consist of the first neighbor jump via a Si site or second neighbor jump, but the relative probability for the second neighbor jump is very low. In alpha-Fe, the possible transition states are studied as a function of interstitial cluster size, and the lowest energy barriers corr...

  2. A detailed study on the transition from the blocked to the superparamagnetic state of reduction-precipitated iron oxide nanoparticles

    International Nuclear Information System (INIS)

    Witte, K.; Bodnar, W.; Mix, T.; Schell, N.; Fulda, G.; Woodcock, T.G.; Burkel, E.

    2016-01-01

    Magnetic iron oxide nanoparticles were prepared by salt-assisted solid-state chemical precipitation method with alternating fractions of the ferric iron content. The physical properties of the precipitated nanoparticles mainly consisting of magnetite were investigated by means of transmission electron microscopy, high energy X-ray diffraction, vibrating sample magnetometry and Mössbauer spectroscopy. With particle sizes ranging from 16.3 nm to 2.1 nm, a gradual transition from the blocked state to the superparamagnetic state was observed. The transition was described as a dependence of the ferric iron content used during the precipitation. Composition, mean particle size, coercivity, saturation polarisation, as well as hyperfine interaction parameters and their evolution were studied systematically over the whole series of iron oxide nanoparticles. - Highlights: • Study of superparamagnetic transition of magnetite varying ferric iron content. • Coercivity is mainly influenced by the particle size. • Saturation polarisation influenced by the goethite content and the particle size. • Number of vacancies tend to increase with increasing ferric iron content. • Fe 3 O 4 B-sites are stronger effected by the reduction of particle size than A-sites.

  3. Study of near-critical states of liquid-vapor phase transition of magnesium

    International Nuclear Information System (INIS)

    Emelyanov, A N; Shakhray, D V; Golyshev, A A

    2015-01-01

    Study of thermodynamic parameters of magnesium in the near-critical point region of the liquid-vapor phase transition and in the region of metal-nonmetal transition was carried out. Measurements of the electrical resistance of magnesium after shock compression and expansion into gas (helium) environment in the process of isobaric heating was carried out. Heating of the magnesium surface by heat transfer with hot helium was performed. The registered electrical resistance of expanded magnesium was about 10 4 -10 5 times lower than the electrical resistance of the magnesium under normal condition at the density less than the density of the critical point. Thus, metal-nonmetal transition was found in magnesium. (paper)

  4. Transitions among Health States Using 12 Measures of Successful Aging in Men and Women: Results from the Cardiovascular Health Study

    Directory of Open Access Journals (Sweden)

    Stephen Thielke

    2012-01-01

    Full Text Available Introduction. Successful aging has many dimensions, which may manifest differently in men and women at different ages. Methods. We characterized one-year transitions among health states in 12 measures of successful aging among adults in the Cardiovascular Health Study. The measures included self-rated health, ADLs, IADLs, depression, cognition, timed walk, number of days spent in bed, number of blocks walked, extremity strength, recent hospitalizations, feelings about life as a whole, and life satisfaction. We dichotomized variables into “healthy” or “sick,” states, and estimated the prevalence of the healthy state and the probability of transitioning from one state to another, or dying, during yearly intervals. We compared men and women and three age groups (65–74, 75–84, and 85–94. Findings. Measures of successful aging showed similar results by gender. Most participants remained healthy even into advanced ages, although health declined for all measures. Recuperation, although less common with age, still occurred frequently. Men had a higher death rate than women regardless of health status, and were also more likely to remain in the healthy state. Discussion. The results suggest a qualitatively different experience of successful aging between men and women. Men did not simply “age faster” than women.

  5. Semi-Markov models for interval censored transient cognitive states with back transitions and a competing risk.

    Science.gov (United States)

    Wei, Shaoceng; Kryscio, Richard J

    2016-12-01

    Continuous-time multi-state stochastic processes are useful for modeling the flow of subjects from intact cognition to dementia with mild cognitive impairment and global impairment as intervening transient cognitive states and death as a competing risk. Each subject's cognition is assessed periodically resulting in interval censoring for the cognitive states while death without dementia is not interval censored. Since back transitions among the transient states are possible, Markov chains are often applied to this type of panel data. In this manuscript, we apply a semi-Markov process in which we assume that the waiting times are Weibull distributed except for transitions from the baseline state, which are exponentially distributed and in which we assume no additional changes in cognition occur between two assessments. We implement a quasi-Monte Carlo (QMC) method to calculate the higher order integration needed for likelihood estimation. We apply our model to a real dataset, the Nun Study, a cohort of 461 participants. © The Author(s) 2014.

  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. Modelling of arc jet plasma flow in transitional regime by Navier Stokes and state-to-state coupling

    International Nuclear Information System (INIS)

    Alexandrova, T.; Izrar, B.; Lino da Silva, M.; Dudeck, M.

    2005-01-01

    The combination of 2D Navier-Stokes and state-to-state approaches has been used to describe the air plasma flow in an arc-jet. The gas dynamic parameters were calculated in Navier-Stokes approximation in a steady state description without chemical reaction and vibrational exchanges. And then, the set of equations of vibrational level densities and atomic species densities was locally solved. Experimental validations have been performed

  8. First identification of the 0{sub 2}{sup +} state in {sup 30}Mg via its E0 transition

    Energy Technology Data Exchange (ETDEWEB)

    Schwerdtfeger, Wolfgang Norbert Erik

    2008-08-28

    The known 1789 keV level in {sup 30}Mg turned out to be a candidate for the 0{sub 2}{sup +} state due to its long lifetime of 3.9(4) ns and the absence of a {gamma} transition to the ground state. This triggered our search on the 0{sub 2}{sup +}{yields}0{sub 1}{sup +} E0 transition in {sup 30}Mg following the {beta} decay of {sup 30}Na: {beta} decay electrons were detected in a scintillation detector, while conversion electrons were focused onto a cooled Si(Li) detector using a Mini-Orange and detected with high resolution, which simultaneously suppresses the high background of {beta} decay electrons. Due to the large Q value of the {beta} decay of {sup 30}Na (17.3 MeV) the suppression of the coincident background induced by high-energy {gamma} rays and subsequently Compton-scattered electrons turned out to be the key challenge for the success of this experiment. In order to optimise the background suppression and thus the sensitivity to weak E0 transitions, offline test measurements using an {sup 90}Y and a {sup 152}Eu source were performed together with GEANT4 simulations. Resulting from these test measurements a highly sensitive experimental setup was designed and built, consequently minimising the amount of high-Z material in the target chamber, reducing X-ray production. As a by-product from test measurements the database value of the half-life of the 0{sub 2}{sup +} state in {sup 90}Zr could be corrected by more than 30 % to be t{sub 1/2}=41(1) ns. Finally, in a {beta} decay experiment at the ISOLDE facility at CERN the 0{sub 2}{sup +}{yields}0{sub 1}{sup +} E0 transition in {sup 30}Mg could be identified at the expected transition energy of 1788 keV proving for the first time shape coexistence at the borderline of the 'Island of Inversion'. This identification allows to determine the electric monopole strength as {rho}{sup 2}(E0)=26.2(7.5) x 10{sup -3}, indicating a rather weak mixing between the states in two potential minima in a simplified two

  9. Variational predictions of transition energies and electron affinities: He and Li ground states and Li, Be, and Mg core-excited states

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1990-01-01

    Variational procedures for predicting energy differences of many-electron systems are investigated. Several different calculations for few-electron systems are considered that illustrate the problems encountered when a many-electron system is modeled as a core plus outer electrons. It is shown that sequences of increasingly more accurate calculations for outer correlation may converge yielding wrong transition energies. At the same time, accurate core-polarization calculations overestimate the binding energy, requiring a core-valence correction. For the high-spin, core-excited states of Li, it was found that outer correlation only predicted electron affinities as accurately as full-correlation studies. This observation suggested a prediction of the core-excited 4 P endash 4 S transition in Be - , based on observed 3 P 0 endash 3 P transition energies of the neutral species, predicted electron affinities including only outer correlation, and a core-valence correction, that is shown to be in good agreement with experiment. A similar calculation for Mg - predicts a wavelength of 2895.1 A for this transition

  10. Governance and law in transition states : [doktoritöö] / Taavi Annus ; juhendaja: Wolfgang Drechsler

    Index Scriptorium Estoniae

    Annus, Taavi, 1977-

    2004-01-01

    Sisaldab artikleid: Comparative constitutional reasoning : the law and strategy of selecting the right arguments ; Die Verfassungsentwicklung in Estland von 1992 bis 2001 ; Judicial behavior in transition : the effects of judge and defendant characteristics ; The right to health protection in the Estonian Constitution ; German authors on Estonian minority rights

  11. Short review on contemporary state of X-ray transition radiation theory

    International Nuclear Information System (INIS)

    Garibyan, G.M.

    1977-01-01

    The main properties of the X-ray transition radiation and the prehistory of the development of this phenomenon are given. The radiation produced when a charged particle passes through a regular and irregular stack of plates, the influence of the multiple scattering on the radiation as well as the microscopic theory of this phenomenon are considered

  12. School Transitions: A Qualitative Study of the Supports Provided by Washington State Special Education Administrators

    Science.gov (United States)

    Lewinsohn, Kari

    2013-01-01

    This study investigated the role of special education administrators in the transition planning process for children with disabilities ages 3-21 in selected Washington school districts. A basic qualitative study was selected to construct meaning from a described phenomenon. The study sought to identify and explain how special education…

  13. State Transition and Flaring Activity of IGR J17464-3213/H1743-322 with INTEGRAL SPI

    Science.gov (United States)

    Joinet, A.; Jourdain, E.; Malzac, J.; Roques, J. P.; Schönfelder, V.; Ubertini, P.; Capitanio, F.

    2005-08-01

    IGR J17464-3213, already known as the HEAO 1 transient source H1743-322, has been detected during a state transition by INTEGRAL SPI. We describe the spectral evolution and flaring activity of IGR J17464-3213/H1743-322 from 2003 March 21 to 2003 April 22. During the first part, the source followed a continuous spectral softening, with the peak of the spectral energy distribution shifting from 100 keV down to ~a few keV. However, the thermal disk and the hard X-ray components had a similar intensity, indicating that the source was in an intermediate state throughout our observations and evolving toward the soft state. In the second part of our observations, the RXTE ASM and INTEGRAL SPI light curves showed a strong flaring activity. Two flare events lasting about 1 day each have been detected with SPI and are probably due to instabilities in the accretion disk associated with the state transition. During these flares, the low (1.5-12 keV) and high (20-200 keV) energy fluxes monitored with the RXTE ASM and INTEGRAL SPI are correlated, and the spectral shape (above 20 keV) remains unchanged while the luminosity increases by a factor greater than 2.

  14. Description of strong M1 transitions between 4^+ states at N=52 within the sdg-IBM-2

    Science.gov (United States)

    Casperson, R. J.; Werner, V.; Heinze, S.

    2009-10-01

    The interplay between collective and single-particle degrees of freedom for nuclei near the N=50 shell closure have recently been under investigation. In Molybdenum and Ruthenium nuclei, collective symmetric and mixed-symmetric structures have been identified, while in Zirconium, underlying shell-structure plays an enhanced role. The one-phonon 2^+ mixed-symmetry state was identified from its strong M1 transition to the 2^+1 state. Similar transitions were observed between 4^+ states in ^94Mo and ^92Zr, and shell model calculations indicate that hexadecapole excitations play a role. These phenomena will be investigated within the sdg-Interacting Boson Model-2 in order to gain a better understanding about the structure of the states involved, and to which extent the hexadecapole degree of freedom is important at relatively low energies. First calculations within this model, using an F-spin conserving Hamiltonian to disentangle symmetric and mixed- symmetric structures, will be presented and compared to data.

  15. Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics.

    Science.gov (United States)

    Gani, Terry Z H; Kulik, Heather J

    2017-11-14

    Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from delocalization error that causes them to overstabilize strongly bonded states. Descriptions of energetics and bonding are often improved by introducing a fraction of exact exchange (e.g., erroneous low-spin GGA ground states are instead correctly predicted as high-spin with a hybrid functional). The degree of spin-splitting sensitivity to exchange can be understood based on the chemical composition of the complex, but the effect of exchange on reaction energetics within a single spin state is less well-established. Across a number of model iron complexes, we observe strong exchange sensitivities of reaction barriers and energies that are of the same magnitude as those for spin splitting energies. We rationalize trends in both reaction and spin energetics by introducing a measure of delocalization, the bond valence of the metal-ligand bonds in each complex. The bond valence thus represents a simple-to-compute property that unifies understanding of exchange sensitivity for catalytic properties and spin-state ordering in TM complexes. Close agreement of the resulting per-metal-organic-bond sensitivity estimates, together with failure of alternative descriptors demonstrates the utility of the bond valence as a robust descriptor of how differences in metal-ligand delocalization produce differing relative energetics with exchange tuning. Our unified description explains the overall effect of exact exchange tuning on the paradigmatic two-state FeO + /CH 4 reaction that combines challenges of spin-state and reactivity predictions. This new descriptor-sensitivity relationship provides a path to quantifying how predictions in transition-metal complex screening are sensitive to the

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

    Science.gov (United States)

    Rhodes, Charles K.; Boyer, Keith

    2004-02-17

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

  17. Feasibility of achieving gain in transition to the ground state of C VI at 3.4 nm

    International Nuclear Information System (INIS)

    Avitzour, Yoav; Suckewer, Szymon

    2007-01-01

    We present numerical studies of recombination gain in the transition to the ground state of H-like C (2→1 transition at λ=3.4 nm). It is shown that high gain (up to about 180 cm -1 ) can be achieved using currently available, relatively compact, laser technology. The model includes the ionization of the plasma by an ultraintense, ultrashort laser pulse, followed by plasma expansion, cooling, and recombination. Transient population inversion is generated during the recombination process. We investigate the behavior of the gain with respect to different plasma parameters and pump pulse parameters and explain how the different properties of the plasma and the pump pulse affect the gain

  18. Ashkin-Teller criticality and weak first-order behavior of the phase transition to a fourfold degenerate state in two-dimensional frustrated Ising antiferromagnets

    Science.gov (United States)

    Liu, R. M.; Zhuo, W. Z.; Chen, J.; Qin, M. H.; Zeng, M.; Lu, X. B.; Gao, X. S.; Liu, J.-M.

    2017-07-01

    We study the thermal phase transition of the fourfold degenerate phases (the plaquette and single-stripe states) in the two-dimensional frustrated Ising model on the Shastry-Sutherland lattice using Monte Carlo simulations. The critical Ashkin-Teller-like behavior is identified both in the plaquette phase region and the single-stripe phase region. The four-state Potts critical end points differentiating the continuous transitions from the first-order ones are estimated based on finite-size-scaling analyses. Furthermore, a similar behavior of the transition to the fourfold single-stripe phase is also observed in the anisotropic triangular Ising model. Thus, this work clearly demonstrates that the transitions to the fourfold degenerate states of two-dimensional Ising antiferromagnets exhibit similar transition behavior.

  19. Exploring the Cross-sectional Association between Transit-Oriented Development Zoning and Active Travel and Transit Usage in the United States, 2010-2014

    Directory of Open Access Journals (Sweden)

    Emily eThrun

    2016-06-01

    Full Text Available Background: In response to traditional zoning codes that contribute to car-dependent, sprawling, and disconnected neighborhoods, communities are reforming their land use laws to create pedestrian-friendly areas that promote physical activity. One such reform is the adoption of transit-oriented developments or districts (TODs. TODs are higher-density, compact, mixed use areas located around transit stops that are designed to encourage walking.Purpose: To identify the characteristics of communities that have adopted TODs in their land use laws and examine if communities that have included TODs in their zoning codes are more likely to have adults that commute by any form of active transportation (i.e., walking, biking, or public transportation or by using public transportation specifically.Methods: Zoning codes effective as of 2010 were obtained for a purposeful sample of the largest 3,914 municipal jurisdictions located in 473 of the most populous US counties and consolidated cities within 48 states and the District of Columbia. They were evaluated to determine whether they included TOD districts or regulations using a coding tool developed by the study team. Descriptive statistics together with t-tests and Pearson’s chi-squared independence test were used to compare characteristics of jurisdictions with and without TOD zoning. Multivariate linear regressions were used to compute the adjusted association between TOD zoning and taking public or active transportation to work.Results: Jurisdictions with TOD zoning were located more in the South and West than non-TOD jurisdictions and were more populous, higher income, more racially diverse, and younger. Jurisdictions with TOD zoning had significantly higher percentages of occupied housing with no vehicle than those without TOD zoning. TOD zoning was associated with significantly higher rates of public transportation to work (β=2.10, 95% CI=0.88, 3.32 and active transportation to work (β=2.48, 95

  20. Dark states and interferences in cascade transitions of ultracold atoms in a cavity

    International Nuclear Information System (INIS)

    Arun, R.; Agarwal, G.S.

    2002-01-01

    We examine the competition among one- and two-photon processes in an ultracold, three-level atom undergoing cascade transitions as a result of its interaction with a bimodal cavity. We show parameter domains where two-photon transitions are dominant, and we also study the effect of two-photon emission on the mazer action in the cavity. The two-photon emission leads to the loss of detailed balance and therefore we obtain the photon statistics of the cavity field by the numerical integration of the master equation. The photon distribution in each cavity mode exhibits sub- and super-Poissonian behaviors depending on the strength of atom-field coupling. The photon distribution becomes identical to a Poisson distribution when the atom-field coupling strengths of the modes are equal

  1. 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......-Laplace equation for the water menisci in the cavities and the diffusion of dissolved gas molecules in the water. In addition, the wetting transitions had a stochastic nature, which resulted from the short diffusion distance for dissolved gas molecules in the water between neighboring cavities. Furthermore, we...... 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...

  2. Comment on "Minimum Action Path Theory Reveals the Details of Stochastic Transitions Out of Oscillatory States"

    OpenAIRE

    Meerson, Baruch; Smith, Naftali R.

    2018-01-01

    De la Cruz et al. [Phys. Rev. Lett. 120, 128102 (2018); arXiv:1705.08683] studied a noise-induced transition in an oscillating stochastic population undergoing birth- and death-type reactions. They applied the Freidlin-Wentzell WKB formalism to determine the most probable path to the noise-induced escape from a limit cycle predicted by deterministic theory, and to find the probability distribution of escape time. Here we raise a number of objections to their calculations.

  3. Employee Turnover Prediction Based on State-transition and Semi-Markov- A Case Study of Chinese State-owned Enterprise

    Directory of Open Access Journals (Sweden)

    Fang Ming

    2017-01-01

    Full Text Available As a main direction of Human Resource Management, employee turnover can provide decision support for managers. In this paper, we aim at predicting the turnover amount of employee on condition of different variable values. The properties of employee and job position are formulated as two variables, where the value of variable varies according to the the state of properties. Additionally, state-transition model is applied to describing employee’s job-state as well as the turnover type. Subsequently, we proposed a semi-Markov model to calculate the conditional turnover amount of employee. Then, we provide a dataset of employee records to illustrate how these models work in reality. Finally, it is proven that the proposed method in this paper is with great significance for managers to develop recruitment plans, promote rules, and retire regulations

  4. Thermal rate coefficients in collinear versus bent transition state reactions: the N+N{sub 2} case study

    Energy Technology Data Exchange (ETDEWEB)

    Lagana, Antonio; Faginas Lago, Noelia; Rampino, Sergio [Dipartimento di Chimica, Universita di Perugia, 06123 Perugia (Italy); Huarte-Larranaga, FermIn [Computer Simulation and Modeling Lab (CoSMoLab), Parc CientIfic de Barcelona, 08028 Barcelona (Spain); GarcIa, Ernesto [Departamento de Quimica Fisica, Universidad del PaIs Vasco, 01006 Vitoria (Spain)], E-mail: lagana05@gmail.com, E-mail: fhuarte@pcb.ub.es, E-mail: e.garcia@ehu.es

    2008-10-15

    Zero total angular momentum exact quantum calculations of the probabilities of the N+N{sub 2} reaction have been performed on the L3 potential energy surface having a bent transition state. This has allowed us to work out J-shifting estimates of the thermal rate coefficient based on the calculation of either detailed (state-to-state) or cumulative (multiconfiguration) probabilities. The results obtained are used to compare the numerical outcomes and the concurrent computational machineries of both quantum and semiclassical approaches as well as to exploit the potentialities of the J-shifting model. The implications of moving the barrier to reaction from the previously proposed collinear geometry of the LEPS to the bent one of L3 are also investigated by comparing the related detailed reactive probabilities.

  5. Energy barriers between metastable states in first-order quantum phase transitions

    Science.gov (United States)

    Wald, Sascha; Timpanaro, André M.; Cormick, Cecilia; Landi, Gabriel T.

    2018-02-01

    A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first-order quantum phase transition between a Mott insulator and a charge density wave, with spontaneous symmetry breaking between even and odd sites, as was recently observed experimentally [Landig et al., Nature (London) 532, 476 (2016), 10.1038/nature17409]. In the present paper, we approach the analysis of this transition using a variational model which allows us to establish the notion of an energy barrier separating the two phases. Using a discrete WKB method, we then show that the local tunneling of atoms between adjacent sites lowers this energy barrier and hence facilitates the transition. Within our simplified description, we are thus able to augment the phase diagram of the model with information concerning the height of the barrier separating the metastable minima from the global minimum in each phase, which is an essential aspect for the understanding of the reconfiguration dynamics induced by a quench across a quantum critical point.

  6. A reduced-amide inhibitor of Pin1 binds in a conformation resembling a twisted-amide transition state.

    Science.gov (United States)

    Xu, Guoyan G; Zhang, Yan; Mercedes-Camacho, Ana Y; Etzkorn, Felicia A

    2011-11-08

    The mechanism of the cell cycle regulatory peptidyl prolyl isomerase (PPIase), Pin1, was investigated using reduced-amide inhibitors designed to mimic the twisted-amide transition state. Inhibitors, R-pSer-Ψ[CH(2)N]-Pro-2-(indol-3-yl)ethylamine, 1 [R = fluorenylmethoxycarbonyl (Fmoc)] and 2 (R = Ac), of Pin1 were synthesized and bioassayed. Inhibitor 1 had an IC(50) value of 6.3 μM, which is 4.5-fold better for Pin1 than our comparable ground-state analogue, a cis-amide alkene isostere-containing inhibitor. The change of Fmoc to Ac in 2 improved aqueous solubility for structural determination and resulted in an IC(50) value of 12 μM. The X-ray structure of the complex of 2 bound to Pin1 was determined to 1.76 Å resolution. The structure revealed that the reduced amide adopted a conformation similar to the proposed twisted-amide transition state of Pin1, with a trans-pyrrolidine conformation of the prolyl ring. A similar conformation of substrate would be destabilized relative to the planar amide conformation. Three additional reduced amides, with Thr replacing Ser and l- or d-pipecolate (Pip) replacing Pro, were slightly weaker inhibitors of Pin1.

  7. Control over the magnetism and transition between high- and low-spin states of an adatom on trilayer graphene.

    Science.gov (United States)

    Zheng, Anmin; Gao, Guoying; Huang, Hai; Gao, Jinhua; Yao, Kailun

    2017-05-31

    Using density-functional theory, we investigate the electronic and magnetic properties of an adatom (Na, Cu and Fe) on ABA- and ABC-stacked (Bernal and rhombohedral) trilayer graphenes. In particular, we study the influence of an applied gate voltage on magnetism, as it modifies the electronic states of the trilayer graphene (TLG) as well as changes the adatom spin states. Our study performed for a choice of three different adatoms (Na, Cu, and Fe) shows that the nature of adatom-graphene bonding evolves from ionic to covalent in moving from an alkali metal (Na) to a transition metal (Cu or Fe). Applying an external electric field (EEF) to TLG systems with different stacking orders results in the transition between high- and low-spin states in the latter case (Cu, Fe) and induces a little of magnetism in the former (Na) without magnetism in the absence of an external electric field. Our study would be useful for controlled adatom magnetism and (organic) spintronic applications in nanotechnology.

  8. [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.

  9. Movement-related and steady-state electromyographic activity of human elbow flexors in slow transition movements between two equilibrium states.

    Science.gov (United States)

    Tal'nov, A N; Cherkassky, V L; Kostyukov, A I

    1997-08-01

    The electromyograms were recorded in healthy human subjects by surface electrodes from the mm. biceps brachii (caput longum et. brevis), brachioradialis, and triceps brachii (caput longum) during slow transition movements in elbow joint against a weak extending torque. The test movements (flexion transitions between two steady-states) were fulfilled under visual control through combining on a monitor screen a signal from a joint angle sensor with a corresponding command generated by a computer. Movement velocities ranged between 5 and 80 degrees/s, subjects were asked to move forearm without activation of elbow extensors. Surface electromyograms were full-wave rectified, filtered and averaged within sets of 10 identical tests. Amplitudes of dynamic and steady-state components of the electromyograms were determined in dependence on a final value of joint angle, slow and fast movements were compared. An exponential-like increase of dynamic component was observed in electromyograms recorded from m. biceps brachii, the component had been increased with movement velocity and with load increment. In many experiments a statistically significant decrease of static component could be noticed within middle range of joint angles (40-60 degrees) followed by a well expressed increment for larger movements. This pattern of the static component in electromyograms could vary in different experiments even in the same subjects. A steady discharge in m. brachioradialis at ramp phase has usually been recorded only under a notable load. Variable and quite often unpredictable character of the static components of the electromyograms recorded from elbow flexors in the transition movements makes it difficult to use the equilibrium point hypothesis to describe the central processes of movement. It has been assumed that during active muscle shortening the dynamic components in arriving efferent activity should play a predominant role. A simple scheme could be proposed for transition to a

  10. Some Considerations on the Fundamentals of Chemical Kinetics: Steady State, Quasi-Equilibrium, and Transition State Theory

    Science.gov (United States)

    Perez-Benito, Joaquin F.

    2017-01-01

    The elementary reaction sequence A ? I ? Products is the simplest mechanism for which the steady-state and quasi-equilibrium kinetic approximations can be applied. The exact integrated solutions for this chemical system allow inferring the conditions that must fulfill the rate constants for the different approximations to hold. A graphical…

  11. A Numerical Scheme for Ordinary Differential Equations Having Time Varying and Nonlinear Coefficients Based on the State Transition Matrix

    Science.gov (United States)

    Bartels, Robert E.

    2002-01-01

    A variable order method of integrating initial value ordinary differential equations that is based on the state transition matrix has been developed. The method has been evaluated for linear time variant and nonlinear systems of equations. While it is more complex than most other methods, it produces exact solutions at arbitrary time step size when the time variation of the system can be modeled exactly by a polynomial. Solutions to several nonlinear problems exhibiting chaotic behavior have been computed. Accuracy of the method has been demonstrated by comparison with an exact solution and with solutions obtained by established methods.

  12. Main line maser emission in the OH ground state Λdoublet as a result of overlapping far infrared transitions

    International Nuclear Information System (INIS)

    Pelling, M.

    1977-01-01

    Transitions 2πsub(1/2), j = 5/2, F = 3 → 2πsub(3/2), j = 3/2, F = 2 and 2πsub(1/2), j = 5/2, F = 2 → 2πsub(3/2), J = 3/2, F = 1 have overlapping Doppler line wings at a kinetic temperature of 100 K. This alters the transport of radiation in each line from that which would occur in the absence of line overlap. As a result, the upper levels of the ground state Λ-doublet become overpopulated. (author)

  13. Improving the effectiveness of ecological site descriptions: General state-and-transition models and the Ecosystem Dynamics Interpretive Tool (EDIT)

    Science.gov (United States)

    Bestelmeyer, Brandon T.; Williamson, Jeb C.; Talbot, Curtis J.; Cates, Greg W.; Duniway, Michael C.; Brown, Joel R.

    2016-01-01

    State-and-transition models (STMs) are useful tools for management, but they can be difficult to use and have limited content.STMs created for groups of related ecological sites could simplify and improve their utility. The amount of information linked to models can be increased using tables that communicate management interpretations and important within-group variability.We created a new web-based information system (the Ecosystem Dynamics Interpretive Tool) to house STMs, associated tabular information, and other ecological site data and descriptors.Fewer, more informative, better organized, and easily accessible STMs should increase the accessibility of science information.

  14. Characteristics of the Mott transition and electronic states of high-temperature cuprate superconductors from the perspective of the Hubbard model

    Science.gov (United States)

    Kohno, Masanori

    2018-04-01

    A fundamental issue of the Mott transition is how electrons behaving as single particles carrying spin and charge in a metal change into those exhibiting separated spin and charge excitations (low-energy spin excitation and high-energy charge excitation) in a Mott insulator. This issue has attracted considerable attention particularly in relation to high-temperature cuprate superconductors, which exhibit electronic states near the Mott transition that are difficult to explain in conventional pictures. Here, from a new viewpoint of the Mott transition based on analyses of the Hubbard model, we review anomalous features observed in high-temperature cuprate superconductors near the Mott transition.

  15. 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.

  16. Peculiar thermal points during B2O3 transition from liquid to glass-like state

    International Nuclear Information System (INIS)

    Bartenev, G.M.; Lomovskoj, V.A.

    1992-01-01

    Relaxation transitions in glass-like B 2 O 3 were studied by dynamic methods in vacuum in the temperature range of 70-1070 K and frequency range of 10 -4 -1.2·10 6 Hz. The standard temperature of glass formation is T g =493 K and it corresponds to the standard frequency 5.3·10 -4 Hz. Above T g two special temperature points - T K and T F , position of which does not depend on the frequency, are observed

  17. Transition report, United States Department of Energy: A report to the President-Elect. Volume 2

    Energy Technology Data Exchange (ETDEWEB)

    1988-11-01

    This report is a description of the Department of Energy transition issues. The topics of the report include: Congressional, Intergovernmental and Public Affairs; Conservation and Renewable Energy; Defense Programs; New Production Reactors; Economic Regulatory Administration; Energy Information Administration; energy research; environment, safety and health; fossil energy; General Counsel; hearings and appeals, Inspector General, international affairs and energy emergencies; management and administration, minority economic impact; nuclear energy; policy, planning and analysis, radioactive waste management; and power marketing administrations: Bonneville Power Administration, Western Area Power Administration, Alaska Power Administration, Southeastern Power Administration, and Southwestern Power Administration.

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

    Indian Academy of Sciences (India)

    energies are decreasing functions, whereas transition frequency is an increasing function of the electron–phonon coupling ... 4 y. )2. +. 1. 2m. ( py +. ¯β2. 4 x. )2. + p2 z. 2m. +. ∑ q. hωLOa. + q aq. +. 1. 2 mω2. 1ρ2 +. 1. 2 mω2. 2z2 +. ∑ q. [. Vqaq exp(iq · r) + h.c. ] ,. (1). 866. Pramana – J. Phys., Vol. 81, No. 5, November 2013 ...

  19. Smooth transition from sudden to adiabatic states in heavy-ion fusion reactions at deep-subbarrier incident energies

    International Nuclear Information System (INIS)

    Takatoshi, Ichikawa; Kouichi, Hagino; Akira, Iwamoto

    2011-01-01

    We propose a novel extension of the standard coupled-channel (CC) model in order to account for the steep falloff of fusion cross sections at deep-subbarrier incident energies. We introduce a damping factor in the coupling potential in the CC model, simulating smooth transitions from sudden to adiabatic states in deep- subbarrier fusion reactions. The CC model extended with the damping factor can reproduce well not only the steep falloff of the fusion cross section but also the saturation of the logarithmic derivatives for the fusion cross sections at deep-subbarrier energies for the 16 O+ 208 Pb, 64 Ni+ 64 Ni, and 58 Ni+ 58 Ni reactions at the deep-subbarrier energies. The important point in our model is that the transition takes place at different places for each Eigen channel. We conclude that the smooth transition from the two-body to the adiabatic one-body potential is responsible for the steep falloff of the fusion cross section

  20. High current density ion beam obtained by a transition to a highly focused state in extremely low-energy region

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Y., E-mail: y.hirano@aist.go.jp, E-mail: hirano.yoichi@phys.cst.nihon-u.ac.jp [Innovative Plasma Processing Group, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); College of Science and Technologies, Nihon University, Chiyodaku, Tokyo 101-0897 (Japan); Kiyama, S.; Koguchi, H. [Innovative Plasma Processing Group, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Fujiwara, Y.; Sakakita, H. [Innovative Plasma Processing Group, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Department of Engineering Mechanics and Energy, University of Tsukuba, Ibaraki 305-8577 (Japan)

    2015-11-15

    A high current density (≈3 mA/cm{sup 2}) hydrogen ion beam source operating in an extremely low-energy region (E{sub ib} ≈ 150–200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E{sub ib} is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.

  1. Does Global Astrocytic Calcium Signaling Participate in Awake Brain State Transitions and Neuronal Circuit Function?

    DEFF Research Database (Denmark)

    Kjaerby, Celia; Rasmussen, Rune; Andersen, Mie

    2017-01-01

    of the neuromodulators, noradrenaline and acetylcholine. Astrocytes have emerged as a new player participating in the regulation of brain activity, and have recently been implicated in brain state shifts. Astrocytes display global Ca(2+) signaling in response to activation of the noradrenergic system, but whether...... astrocytic Ca(2+) signaling is causative or correlative for shifts in brain state and neural activity patterns is not known. Here we review the current available literature on astrocytic Ca(2+) signaling in awake animals in order to explore the role of astrocytic signaling in brain state shifts. Furthermore......We continuously need to adapt to changing conditions within our surrounding environment, and our brain needs to quickly shift between resting and working activity states in order to allow appropriate behaviors. These global state shifts are intimately linked to the brain-wide release...

  2. Visualizing band offsets and edge states in bilayer–monolayer transition metal dichalcogenides lateral heterojunction

    KAUST Repository

    Zhang, Chendong

    2016-01-18

    Semiconductor heterostructures are fundamental building blocks for many important device applications. The emergence of two-dimensional semiconductors opens up a new realm for creating heterostructures. As the bandgaps of transition metal dichalcogenides thin films have sensitive layer dependence, it is natural to create lateral heterojunctions (HJs) using the same materials with different thicknesses. Here we show the real space image of electronic structures across the bilayer–monolayer interface in MoSe2 and WSe2, using scanning tunnelling microscopy and spectroscopy. Most bilayer–monolayer HJs are found to have a zig-zag-orientated interface, and the band alignment of such atomically sharp HJs is of type-I with a well-defined interface mode that acts as a narrower-gap quantum wire. The ability to utilize such commonly existing thickness terraces as lateral HJs is a crucial addition to the tool set for device applications based on atomically thin transition metal dichalcogenides, with the advantage of easy and flexible implementation.

  3. Water conservation and hydrological transitions in cities in the United States

    Science.gov (United States)

    Hornberger, George M.; Hess, David J.; Gilligan, Jonathan

    2015-06-01

    Cities across the world have had to diversify and expand their water supply systems in response to demand growth, groundwater depletion and pollution, and instability and inadequacy of regional surface freshwater sources. In the U.S., these problems plague not only the arid Western cities but increasingly also cities in the Eastern portions of the country. Although cities continue to seek out new sources of water via Promethean projects of long-distance supply systems, desalinization plants, and the recharge of aquifers with surface water, they also pursue water conservation because of its low cost and other benefits. We examine water conservation as a complex sociotechnical system comprising interactions of political, sociodemographic, economic, and hydroclimatological factors. We provide quantitative data on the factors that affect more and less advanced transitions in water conservation regimes, and we show that water stress and other hydrological data can only partially predict the transition. We also provide qualitative case studies to identify institutional and political barriers to more advanced water conservation regimes. This interdisciplinary, mixed methods approach typifies the need for knowledge that informs hydrologists about how their research may or may not be adopted by decision-makers.

  4. A steady-state supersonic downflow in the transition region above a sunspot umbra

    Science.gov (United States)

    Straus, Thomas; Fleck, Bernhard; Andretta, Vincenzo

    2015-10-01

    We investigate a small-scale (~1.5 Mm along the slit), supersonic downflow of about 90 km s-1 in the transition region above the lightbridged sunspot umbra in AR 11836. The observations were obtained with the Interface Region Spectrograph (IRIS) on 2013 September 2 from 16:40 to 17:59 UT. The downflow shows up as redshifted "satellite" lines of the Si iv and O iv transition region lines and is remarkably steady over the observing period of nearly 80 min. The downflow is not visible in the chromospheric lines, which only show an intensity enhancement at the location of the downflow. The density inferred from the line ratio of the redshifted satellites of the O iv lines (Ne = 1010.6 ± 0.25 cm-3) is only a factor 2 smaller than the one inferred from the main components (Ne = 1010.95 ± 0.20 cm-3). Consequently, this implies a substantial mass flux (~5 × 10-7 g cm-2 s-1), which would evacuate the overlying corona on timescales close to 10 s. We interpret these findings as evidence of a stationary termination shock of a supersonic siphon flow in a cool loop that is rooted in the central umbra of the spot. The movie is available in electronic form at http://www.aanda.org

  5. Positive parity states and some electromagnetic transition properties of even-odd europium isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Yazar, Harun Resit, E-mail: yazar@nevsehir.edu.tr [Nevsehir University, Faculty of Art and Science (Turkey)

    2013-06-15

    The positive-parity low-spin states of even-odd Europium isotopes ({sup 151-155}Eu) were studied within the framework of the interacting boson-fermion model. The calculated positive low-spin state energy spectra of the odd Eu isotope were found to agree quite well with the experimental data. The B(E2) values were also calculated and it was found that the calculated positive-parity low-spin state energy spectra of the odd-A Eu isotopes agree quite well with the experimental data.

  6. REVENUE FARMING AND IMPERIAL TRANSITION: AN ECONOMIC DIMENSION OF EARLY COLONIAL STATE FORMATION IN JAVA, C. 1800s-1820s

    Directory of Open Access Journals (Sweden)

    Abdul Wahid

    2012-11-01

    Full Text Available Revenue farming (pacht or verpachtingen in Dutch is a fiscal institution that existed in Java since the pre-colonial period. During the VOC period, the Dutch modified, institutionalized and &extended it as one of their fiscal institutions to solve human resource shortage and administrative barriers in collecting taxes from local population. For political and economic reasons the Dutch favored the Chinese as main partners in operating the system. The system was proven efficient to an extent that it collected substantial revenue contribution to the state exchequer. During the period of 'imperial'  transition from 1800s until 1820s, changing regimes in Java retained the system to finance their political agenda. This paper argues that revenue-farming system was the financial source for the Dutch in establishing a real colonial state in Java.

  7. Magnetic moments, E3 transitions and the structure of high spin core excited states in 211Rn

    International Nuclear Information System (INIS)

    Poletti, A.R.; Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Poletti, S.J.; Gerl, J.; Lewis, P.M.

    1985-03-01

    The results of g-factor measurements of high spin states in 211 Rn are: Esub(x)=8856+Δsup(') keV (Jsup(π)=63/2 - ), g=0.626(7); 6101+Δsup(') keV (49/2 + ), 0.766(8); 5247+Δsup(') keV (43/2 - ), 0.74(2); 3927+Δsup(') keV (35/2 + ), 1/017(12); 1578+Δsup(') keV (17/2 - ), 0.912(9). These results together with measured E3 transition strengths and shell model calculations are used to assign configurations to the core excited states in 211 Rn. Mixed configurations are required to explain the g-factors and enhanced E3 strengths simultaneously

  8. Magnetic moments, E3 transitions and the structure of high-spin core excited states in 211Rn

    International Nuclear Information System (INIS)

    Poletti, A.R.; Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Poletti, S.J.; Gerl, J.; Lewis, P.M.

    1985-01-01

    The results of g-factor measurements of high-spin states in 211 Rn are: Esub(x)=8856+Δ' keV (Jsup(π)=63/2 - ), g=0.626(7); 6101+Δ' keV (49/2 + ), 0.766(8); 5347+Δ' keV (43/2 - ), 0.74(2); 3927+Δ keV (35/2 + ), 1.017(12); 1578+Δ keV (17/2 - ), 0.912(9). These results together with measured E3 transition strengths and shell model calculations are used to assign configurations to the core excited states in 211 Rn. Mixed configurations are required to explain the g-factors and enhanced E3 strengths simultaneously. (orig.)

  9. 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.

  10. Shape Transitional Nuclei: What can we learn from the Yrare States? or Hello the Double Vacuum; Goodbye β-vibrations!

    International Nuclear Information System (INIS)

    Sharpey-Schafer, J. F.; Mullins, S. M.; Bark, R. A.; Gueorguieva, E.; Kau, J.; Komati, F.; Lawrie, J. J.; Murray, S. H. T.; Ncapayi, N. J.; Maine, P.; Minkova, A.; Vymers, P.

    2008-01-01

    The results of our measurements on the yrare states up to spin 20(ℎ/2π) in 152,154,155 Gd, using (α,xn) reactions and the AFRODITE γ-ray spectrometer, are presented. We find that in 155 Gd the decay scheme is divided into levels feeding the [505]11/2 - band, that is extruded by the prolate deformation from the h 11/2 orbital, and levels feeding the i 13/2 [651]3/2 + intruder orbital and the h 9/2 [521]3/2 - orbital. The decay scheme of 154 Gd is very complex. We find no evidence for the existence of β-vibrational levels below 1.5 MeV. We discover that the level scheme can be best understood as a set of collective states built on the ground state configuration |0 1 + > plus a 'congruent' set of collective states based on the |0 2 + > state at 681 keV. The data suggest that this second vacuum has reduced pairing. Our data do not support IBA and phonon interpretations of these transitional nuclei

  11. Shape Transitional Nuclei: What can we learn from the Yrare States? or Hello the Double Vacuum; Goodbye β-vibrations!

    Science.gov (United States)

    Sharpey-Schafer, J. F.; Mullins, S. M.; Bark, R. A.; Gueorguieva, E.; Kau, J.; Komati, F.; Lawrie, J. J.; Maine, P.; Minkova, A.; Murray, S. H. T.; Ncapayi, N. J.; Vymers, P.

    2008-05-01

    The results of our measurements on the yrare states up to spin 20ℏ in 152,154,155Gd, using (α,xn) reactions and the AFRODITE γ-ray spectrometer, are presented. We find that in 155Gd the decay scheme is divided into levels feeding the [505]11/2- band, that is extruded by the prolate deformation from the h11/2 orbital, and levels feeding the i13/2[651]3/2+ intruder orbital and the h9/2[521]3/2- orbital. The decay scheme of 154Gd is very complex. We find no evidence for the existence of β-vibrational levels below 1.5 MeV. We discover that the level scheme can be best understood as a set of collective states built on the ground state configuration |01+> plus a ``congruent'' set of collective states based on the |02+> state at 681 keV. The data suggest that this second vacuum has reduced pairing. Our data do not support IBA and phonon interpretations of these transitional nuclei.

  12. 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.

  13. Transition of Facilities at Hanford to a Stable and Low Cost State

    International Nuclear Information System (INIS)

    BAILEY, R.W.

    2000-01-01

    This paper will discuss the implications of focusing on end states and interim end points in the deactivation planning process and managing the budget and personnel to achieve these end points as a ''project,'' not another phase of operations

  14. Political posters and slogans in the state in transition: the case of Yugoslavia 1981–1991

    Directory of Open Access Journals (Sweden)

    Alexandra Serbina

    2011-07-01

    Full Text Available In this article author deals with such specific sources of information as political posters and newspapers article titles considering them as a reflection of communication channels between state and society.

  15. The transition equation of the state intensities for exciton model and the calculation program

    International Nuclear Information System (INIS)

    Yu Xian; Zheng Jiwen; Liu Guoxing; Chen Keliang

    1995-01-01

    An equation set of the exciton model is given and calculation program is developed. The process of approaching to equilibrium state has been investigated with the program for 12 C + 64 Ni reaction at energy 72 MeV

  16. Prescribed burning to affect a state transition in a shrub-encroached desert grassland

    Science.gov (United States)

    Prescribed burning is a commonly advocated and historical practice for control of woody species encroachment into grasslands on all continents. However, desert grasslands of the southwestern United States often lack needed herbaceous fuel loads for effective prescriptions, dominant perennial gramin...

  17. State-and-transition models: Conceptual versus simulation perspectives, usefulness and breadth of use, and land management applications

    Science.gov (United States)

    Provencher, Louis; Frid, Leonardo; Czembor, Christina; Morisette, Jeffrey T.

    2016-01-01

    State-and-Transition Simulation Modeling (STSM) is a quantitative analysis method that can consolidate a wide array of resource management issues under a “what-if” scenario exercise. STSM can be seen as an ensemble of models, such as climate models, ecological models, and economic models that incorporate human dimensions and management options. This chapter presents STSM as a tool to help synthesize information on social–ecological systems and to investigate some of the management issues associated with exotic annual Bromus species, which have been described elsewhere in this book. Definitions, terminology, and perspectives on conceptual and computer-simulated stochastic state-and-transition models are given first, followed by a brief review of past STSM studies relevant to the management of Bromus species. A detailed case study illustrates the usefulness of STSM for land management. As a whole, this chapter is intended to demonstrate how STSM can help both managers and scientists: (a) determine efficient resource allocation for monitoring nonnative grasses; (b) evaluate sources of uncertainty in model simulation results involving expert opinion, and their consequences for management decisions; and (c) provide insight into the consequences of predicted local climate change effects on ecological systems invaded by exotic annual Bromus species.

  18. 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.

  19. Application of machine-learning methods to solid-state chemistry: ferromagnetism in transition metal alloys

    International Nuclear Information System (INIS)

    Landrum, G.A.Gregory A.; Genin, Hugh

    2003-01-01

    Machine-learning methods are a collection of techniques for building predictive models from experimental data. The algorithms are problem-independent: the chemistry and physics of the problem being studied are contained in the descriptors used to represent the known data. The application of a variety of machine-learning methods to the prediction of ferromagnetism in ordered and disordered transition metal alloys is presented. Applying a decision tree algorithm to build a predictive model for ordered phases results in a model that is 100% accurate. The same algorithm achieves 99% accuracy when trained on a data set containing both ordered and disordered phases. Details of the descriptor sets for both applications are also presented

  20. Transitions across cognitive states and death among older adults in relation to education: A multistate survival model using data from six longitudinal studies.

    Science.gov (United States)

    Robitaille, Annie; van den Hout, Ardo; Machado, Robson J M; Bennett, David A; Čukić, Iva; Deary, Ian J; Hofer, Scott M; Hoogendijk, Emiel O; Huisman, Martijn; Johansson, Boo; Koval, Andriy V; van der Noordt, Maaike; Piccinin, Andrea M; Rijnhart, Judith J M; Singh-Manoux, Archana; Skoog, Johan; Skoog, Ingmar; Starr, John; Vermunt, Lisa; Clouston, Sean; Muniz Terrera, Graciela

    2018-04-01

    This study examines the role of educational attainment, an indicator of cognitive reserve, on transitions in later life between cognitive states (normal Mini-Mental State Examination (MMSE), mild MMSE impairment, and severe MMSE impairment) and death. Analysis of six international longitudinal studies was performed using a coordinated approach. Multistate survival models were used to estimate the transition patterns via different cognitive states. Life expectancies were estimated. Across most studies, a higher level of education was associated with a lower risk of transitioning from normal MMSE to mild MMSE impairment but was not associated with other transitions. Those with higher levels of education and socioeconomic status had longer nonimpaired life expectancies. This study highlights the importance of education in later life and that early life experiences can delay later compromised cognitive health. This study also demonstrates the feasibility and benefit in conducting coordinated analysis across multiple studies to validate findings. Copyright © 2017 the Alzheimer's Association. Published by Elsevier Inc. All rights reserved.

  1. Causal role of thalamic interneurons on brain state transitions: a study using a neural mass model implementing synaptic kinetics

    Directory of Open Access Journals (Sweden)

    Basabdatta Sen Bhattacharya

    2016-11-01

    Full Text Available Experimental studies on the Lateral Geniculate Nucleus (LGN of mammals and rodents show that the inhibitory interneurons (IN receive around 47.1% of their afferents from the retinal spiking neurons, and constitute around 20 - 25% of the LGN cell population. However, there is a definite gap in knowledge about the role and impact of IN on thalamocortical dynamics in both experimental and model-based research. We use a neural mass computational model of the LGN with three neural populations viz. IN, thalamocortical relay (TCR, thalamic reticular nucleus (TRN, to study the causality of IN on LGN oscillations and state-transitions. The synaptic information transmission in the model is implemented with kinetic modelling, facilitating the linking of low-level cellular attributes with high-level population dynamics. The model is parameterised and tuned to simulate both Local Field Potential (LFP of LGN and electroencephalogram (EEG of visual cortex in an awake resting state with eyes closed and dominant frequency within the alpha (8-13 Hz band. The results show that: First, the response of the TRN is suppressed in the presence of IN in the circuit; disconnecting the IN from the circuit effects a dramatic change in the model output, displaying high amplitude synchronous oscillations within the alpha band in both TCR and TRN. These observations conform to experimental reports implicating the IN as the primary inhibitory modulator of LGN dynamics in a cognitive state, and that reduced cognition is achieved by suppressing the TRN response. Second, the model validates steady state visually evoked potential response in humans corresponding to periodic input stimuli; however, when the IN is disconnected from the circuit, the output power spectra do not reflect the input frequency. This agrees with experimental reports underpinning the role of IN in efficient retino-geniculate information transmission. Third, a smooth transition from alpha to theta band is

  2. Radiative transitions from Rydberg states of lithium atoms in a blackbody radiation environment

    Science.gov (United States)

    Glukhov, I. L.; Ovsiannikov, V. D.

    2012-05-01

    The radiative widths induced by blackbody radiation (BBR) were investigated for Rydberg states with principal quantum number up to n = 1000 in S-, P- and D-series of the neutral lithium atom at temperatures T = 100-3000 K. The rates of BBR-induced decays and excitations were compared with the rates of spontaneous decays. Simple analytical approximations are proposed for accurate estimations of the ratio of thermally induced decay (excitation) rates to spontaneous decay rates in wide ranges of states and temperatures.

  3. From magma-poor Ocean Continent Transitions to steady state oceanic spreading: the balance between tectonic and magmatic processes

    Science.gov (United States)

    Gillard, Morgane; Manatschal, Gianreto; Autin, Julia; Decarlis, Alessandro; Sauter, Daniel

    2016-04-01

    The evolution of magma-poor rifted margins is linked to the development of a transition zone whose basement is neither clearly continental nor oceanic. The development of this Ocean-Continent Transition (OCT) is generally associated to the exhumation of serpentinized mantle along one or several detachment faults. That model is supported by numerous observations (IODP wells, dredges, fossil margins) and by numerical modelling. However, if the initiation of detachment faults in a magma-poor setting tends to be better understood by numerous studies in various area, the transition with the first steady state oceanic crust and the associated processes remain enigmatic and poorly studied. Indeed, this latest stage of evolution appears to be extremely gradual and involves strong interactions between tectonic processes and magmatism. Contrary to the proximal part of the exhumed domain where we can observe magmatic activity linked to the exhumation process (exhumation of gabbros, small amount of basalts above the exhumed mantle), in the most distal part the magmatic system appears to be independent and more active. In particular, we can observe large amounts of extrusive material above a previously exhumed and faulted basement (e.g. Alps, Australia-Antarctica margins). It seems that some faults can play the role of feeder systems for the magma in this area. Magmatic underplating is also important, as suggested by basement uplift and anomalously thick crust (e.g. East Indian margin). It results that the transition with the first steady state oceanic crust is marked by the presence of a hybrid basement, composed by exhumed mantle and magmatic material, whose formation is linked to several tectonic and magmatic events. One could argue that this basement is not clearly different from an oceanic basement. However, we consider that true, steady state oceanic crust only exists, if the entire rock association forming the crust is created during a single event, at a localized

  4. Detection of X-ray spectral state transitions in mini-outbursts of black hole transient GRS 1739-278

    Science.gov (United States)

    Yan, Zhen; Yu, Wenfei

    2017-10-01

    We report the detection of the state transitions and hysteresis effect in the two mini-outbursts of the black hole (BH) transient GRS 1739-278 following its 2014 major outburst. The X-ray spectral evolutions in these two mini-outbursts are similar to the major outburst in spite of their peak luminosities and the outburst durations are one order of magnitude lower. We found L_hard{-to-soft} and Lpeak,soft of the mini-outbursts also follow the correlation previously found in other X-ray binaries. L_hard{-to-soft} of the mini-outbursts is still higher than that of the persistent BH binary Cyg X-1, which supports that there is a link between the maximum luminosity a source can reach in the hard state and the corresponding non-stationary accretion represented by substantial rate of change in the mass accretion rate during flares/outbursts. The detected luminosity range of these two mini-outbursts is roughly in 3.5 × 10-5 to 0.015 (D/7.5 kpc)2(M/8M⊙) LEdd. The X-ray spectra of other BH transients at such low luminosities are usually dominated by a power-law component, and an anti-correlation is observed between the photon index and the X-ray luminosity below 1 per cent LEdd. So, the detection of X-ray spectral state transitions indicates that the accretion flow evolution in these two mini-outbursts of GRS 1739-278 are different from other BH systems at such low-luminosity regime.

  5. The State of City Leadership for Children and Families: Youth in Transition

    Science.gov (United States)

    National League of Cities Institute for Youth, Education and Families (NJ1), 2009

    2009-01-01

    The Institute for Youth, Education, and Families (YEF Institute) is a special entity within the National League of Cities (NLC). The YEF Institute helps municipal leaders take action on behalf of the children, youth, and families in their communities. The YEF Institute's first-ever report on The State of City Leadership for Children and Families…

  6. National assessment and critiques of state-and-transition models: The baby with the bathwater

    Science.gov (United States)

    Ecological site descriptions (ESDs) have been characterized as the world’ s largest land management framework. They comprise a database and document collection used throughout the United States to provide management guidance in rangelands and, increasingly, in forests, wetlands, and croplands. ESDs ...

  7. Detection of nonstationary transition to synchronized states of a neural network using recurrence analyses

    Science.gov (United States)

    Budzinski, R. C.; Boaretto, B. R. R.; Prado, T. L.; Lopes, S. R.

    2017-07-01

    We study the stability of asymptotic states displayed by a complex neural network. We focus on the loss of stability of a stationary state of networks using recurrence quantifiers as tools to diagnose local and global stabilities as well as the multistability of a coupled neural network. Numerical simulations of a neural network composed of 1024 neurons in a small-world connection scheme are performed using the model of Braun et al. [Int. J. Bifurcation Chaos 08, 881 (1998), 10.1142/S0218127498000681], which is a modified model from the Hodgkin-Huxley model [J. Phys. 117, 500 (1952)]. To validate the analyses, the results are compared with those produced by Kuramoto's order parameter [Chemical Oscillations, Waves, and Turbulence (Springer-Verlag, Berlin Heidelberg, 1984)]. We show that recurrence tools making use of just integrated signals provided by the networks, such as local field potential (LFP) (LFP signals) or mean field values bring new results on the understanding of neural behavior occurring before the synchronization states. In particular we show the occurrence of different stationary and nonstationarity asymptotic states.

  8. Studies of the transition temperature and normal state resistivity of Nb3Ge and Nb films

    International Nuclear Information System (INIS)

    Lutz, H.; Weismann, H.; Gurvitch, M.; Goland, A.N.; Kammerer, O.F.; Strongin, M.

    1976-01-01

    Correlations between T/sub c/ and specific features of the normal state resistance vs temperature curves are discussed for both Nb 3 Ge and ion damaged Nb films. Of particular interest is the correlation between T/sub c/ and rho 0 in Nb 3 Ge films

  9. Considerations for Consortia as States Transition Away from AA-MAS. NCEO Brief. Number 7

    Science.gov (United States)

    National Center on Educational Outcomes, 2014

    2014-01-01

    States with an alternate assessment based on modified achievement standards (AA-MAS) that received a flexibility waiver from some of the requirements of No Child Left Behind are required to phase out their use of this assessment. And, on August 23, 2013, the U.S. Department of Education published a proposed rollback of regulation that allowed the…

  10. A delayed transition to the hard state for 4U 1630-47 at the end of its 2010 outburst

    Energy Technology Data Exchange (ETDEWEB)

    Tomsick, John A. [Space Sciences Laboratory, 7 Gauss Way, University of California, Berkeley, CA 94720-7450 (United States); Yamaoka, Kazutaka [Solar-Terrestrial Environment Laboratory, Department of Particles and Astronomy, Nagoya University, Furocho, Chikusa-ku, Nagoya, Aichi 464-8601 (Japan); Corbel, Stephane [AIM - Unité Mixte de Recherche CEA - CNRS - Université Paris VII - UMR 7158, CEA-Saclay, Service d' Astrophysique, F-91191 Gif-sur-Yvette Cedex (France); Kalemci, Emrah [Sabanci University, Orhanli-Tuzla, Istanbul 34956 (Turkey); Migliari, Simone [Department d' Astronomia i Meteorologia, Universitat de Barcelona, Marti I Franques 1, E-08028 Barcelona (Spain); Kaaret, Philip, E-mail: jtomsick@ssl.berkeley.edu [Department of Physics and Astronomy, University of Iowa, Van Allen Hall, Iowa City, IA 52242 (United States)

    2014-08-10

    Here we report on Swift and Suzaku observations near the end of an outburst from the black hole transient 4U 1630-47 and Chandra observations when the source was in quiescence. 4U 1630-47 made a transition from a soft state to the hard state ∼50 days after the main outburst ended. During this unusual delay, the flux continued to drop, and one Swift measurement found the source with a soft spectrum at a 2-10 keV luminosity of L = 1.07 × 10{sup 35} erg s{sup –1} for an estimated distance of 10 kpc. While such transients usually make a transition to the hard state at L/L{sub Edd} = 0.3%-3%, where L{sub Edd} is the Eddington luminosity, the 4U 1630-47 spectrum remained soft at L/L{sub Edd} = 0.008 M{sub 10}{sup −1}% (as measured in the 2-10 keV band), where M{sub 10} is the mass of the black hole in units of 10 M{sub ☉}. An estimate of the luminosity in the broader 0.5-200 keV bandpass gives L/L{sub Edd} = 0.03 M{sub 10}{sup −1}%, which is still an order of magnitude lower than typical. We also measured an exponential decay of the X-ray flux in the hard state with an e-folding time of 3.39 ± 0.06 days, which is much less than previous measurements of 12-15 days during decays by 4U 1630-47 in the soft state. With the ∼100 ks Suzaku observation, we do not see evidence for a reflection component, and the 90% confidence limits on the equivalent width of a narrow iron Kα emission line are <40 eV for a narrow line and <100 eV for a line of any width, which is consistent with a change of geometry (either a truncated accretion disk or a change in the location of the hard X-ray source) in the hard state. Finally, we report a 0.5-8 keV luminosity upper limit of <2 × 10{sup 32} erg s{sup –1} in quiescence, which is the lowest value measured for 4U 1630-47 to date.

  11. Simple Plans or Sophisticated Habits? State, Transition and Learning Interactions in the Two-Step Task.

    Science.gov (United States)

    Akam, Thomas; Costa, Rui; Dayan, Peter

    2015-12-01

    The recently developed 'two-step' behavioural task promises to differentiate model-based from model-free reinforcement learning, while generating neurophysiologically-friendly decision datasets with parametric variation of decision variables. These desirable features have prompted its widespread adoption. Here, we analyse the interactions between a range of different strategies and the structure of transitions and outcomes in order to examine constraints on what can be learned from behavioural performance. The task involves a trade-off between the need for stochasticity, to allow strategies to be discriminated, and a need for determinism, so that it is worth subjects' investment of effort to exploit the contingencies optimally. We show through simulation that under certain conditions model-free strategies can masquerade as being model-based. We first show that seemingly innocuous modifications to the task structure can induce correlations between action values at the start of the trial and the subsequent trial events in such a way that analysis based on comparing successive trials can lead to erroneous conclusions. We confirm the power of a suggested correction to the analysis that can alleviate this problem. We then consider model-free reinforcement learning strategies that exploit correlations between where rewards are obtained and which actions have high expected value. These generate behaviour that appears model-based under these, and also more sophisticated, analyses. Exploiting the full potential of the two-step task as a tool for behavioural neuroscience requires an understanding of these issues.

  12. Simple Plans or Sophisticated Habits? State, Transition and Learning Interactions in the Two-Step Task

    Science.gov (United States)

    Akam, Thomas; Costa, Rui; Dayan, Peter

    2015-01-01

    The recently developed ‘two-step’ behavioural task promises to differentiate model-based from model-free reinforcement learning, while generating neurophysiologically-friendly decision datasets with parametric variation of decision variables. These desirable features have prompted its widespread adoption. Here, we analyse the interactions between a range of different strategies and the structure of transitions and outcomes in order to examine constraints on what can be learned from behavioural performance. The task involves a trade-off between the need for stochasticity, to allow strategies to be discriminated, and a need for determinism, so that it is worth subjects’ investment of effort to exploit the contingencies optimally. We show through simulation that under certain conditions model-free strategies can masquerade as being model-based. We first show that seemingly innocuous modifications to the task structure can induce correlations between action values at the start of the trial and the subsequent trial events in such a way that analysis based on comparing successive trials can lead to erroneous conclusions. We confirm the power of a suggested correction to the analysis that can alleviate this problem. We then consider model-free reinforcement learning strategies that exploit correlations between where rewards are obtained and which actions have high expected value. These generate behaviour that appears model-based under these, and also more sophisticated, analyses. Exploiting the full potential of the two-step task as a tool for behavioural neuroscience requires an understanding of these issues. PMID:26657806

  13. Simple Plans or Sophisticated Habits? State, Transition and Learning Interactions in the Two-Step Task.

    Directory of Open Access Journals (Sweden)

    Thomas Akam

    2015-12-01

    Full Text Available The recently developed 'two-step' behavioural task promises to differentiate model-based from model-free reinforcement learning, while generating neurophysiologically-friendly decision datasets with parametric variation of decision variables. These desirable features have prompted its widespread adoption. Here, we analyse the interactions between a range of different strategies and the structure of transitions and outcomes in order to examine constraints on what can be learned from behavioural performance. The task involves a trade-off between the need for stochasticity, to allow strategies to be discriminated, and a need for determinism, so that it is worth subjects' investment of effort to exploit the contingencies optimally. We show through simulation that under certain conditions model-free strategies can masquerade as being model-based. We first show that seemingly innocuous modifications to the task structure can induce correlations between action values at the start of the trial and the subsequent trial events in such a way that analysis based on comparing successive trials can lead to erroneous conclusions. We confirm the power of a suggested correction to the analysis that can alleviate this problem. We then consider model-free reinforcement learning strategies that exploit correlations between where rewards are obtained and which actions have high expected value. These generate behaviour that appears model-based under these, and also more sophisticated, analyses. Exploiting the full potential of the two-step task as a tool for behavioural neuroscience requires an understanding of these issues.

  14. Tubulin cofactor B regulates microtubule densities during microglia transition to the reactive states

    International Nuclear Information System (INIS)

    Fanarraga, M.L.; Villegas, J.C.; Carranza, G.; Castano, R.; Zabala, J.C.

    2009-01-01

    Microglia are highly dynamic cells of the CNS that continuously survey the welfare of the neural parenchyma and play key roles modulating neurogenesis and neuronal cell death. In response to injury or pathogen invasion parenchymal microglia transforms into a more active cell that proliferates, migrates and behaves as a macrophage. The acquisition of these extra skills implicates enormous modifications of the microtubule and actin cytoskeletons. Here we show that tubulin cofactor B (TBCB), which has been found to contribute to various aspects of microtubule dynamics in vivo, is also implicated in microglial cytoskeletal changes. We find that TBCB is upregulated in post-lesion reactive parenchymal microglia/macrophages, in interferon treated BV-2 microglial cells, and in neonate amoeboid microglia where the microtubule densities are remarkably low. Our data demonstrate that upon TBCB downregulation both, after microglia differentiation to the ramified phenotype in vivo and in vitro, or after TBCB gene silencing, microtubule densities are restored in these cells. Taken together these observations support the view that TBCB functions as a microtubule density regulator in microglia during activation, and provide an insight into the understanding of the complex mechanisms controlling microtubule reorganization during microglial transition between the amoeboid, ramified, and reactive phenotypes

  15. Effect of non-stationary accretion on spectral state transitions: An example of a persistent neutron star LMXB 4U1636–536

    Science.gov (United States)

    Zhang, Hui; Yu, Wen-Fei

    2018-03-01

    Observations of black hole and neutron star X-ray binaries show that the luminosity of the hard-to-soft state transition is usually higher than that of the soft-to-hard state transition, indicating additional parameters other than mass accretion rate are required to interpret spectral state transitions. It has been found in some individual black hole or neutron star soft X-ray transients that the luminosity corresponding to the hard-to-soft state transition is positively correlated with the peak luminosity of the following soft state. In this work, we report the discovery of the same correlation in the single persistent neutron star low mass X-ray binary (LMXB) 4U 1636–536 based on data from the All Sky Monitor (ASM) on board RXTE, the Gas Slit Camera (GSC) on board MAXI and the Burst Alert Telescope (BAT) on board Swift. We also found such a positive correlation holds in this persistent neutron star LMXB in a luminosity range spanning about a factor of four. Our results indicate that non-stationary accretion also plays an important role in driving X-ray spectral state transitions in persistent accreting systems with small accretion flares, which is much less dramatic compared with the bright outbursts seen in many Galactic LMXB transients.

  16. Matrix elements of intraband transitions in quantum dot intermediate band solar cells: the influence of quantum dot presence on the extended-state electron wave-functions

    International Nuclear Information System (INIS)

    Nozawa, Tomohiro; Arakawa, Yasuhiko

    2014-01-01

    The intraband transitions which are essential for quantum dot intermediate band solar cells (QD IBSCs) are theoretically investigated by estimating the matrix elements from a ground bound state, which is often regarded as an intermediate band (IB), to conduction band (CB) states for a structure with a quantum dot (QD) embedded in a matrix (a QD/matrix structure). We have found that the QD pushes away the electron envelope functions (probability densities) from the QD region in almost all quantum states above the matrix CB minimum. As a result, the matrix elements of the intraband transitions in the QD/matrix structure are largely reduced, compared to those calculated assuming the envelope functions of free electrons (i.e., plane-wave envelope functions) in a matrix structure as the final states of the intraband transitions. The result indicates the strong influence of the QD itself on the intraband transitions from the IB to the CB states in QD IBSC devices. This work will help in better understanding the problem of the intraband transitions and give new insight, that is, engineering of quantum states is indispensable for the realization of QD IBSCs with high solar energy conversion efficiencies. (paper)

  17. Transition of the Isotopic Composition of Leaf Water to the Isotopic Steady State in Soybean and Corn

    Science.gov (United States)

    Kim, K.; Lee, X.; Welp, L. R.

    2007-12-01

    The isotope composition of leaf water (δL) plays an important role in the isotopic water and carbon fluxes between terrestrial plants and the atmosphere. The objective of this study is to improve our understanding of environmental and biological controls on the transition of δL to steady state through laboratory experiments. Plants (soybean, Glycine max; corn, Zea mays) were grown hydroponically with water of a known isotopic content in a greenhouse. On the day of the experiment, they were first moved to ambient environment in full sunlight for at least 6 hr and then into a dark container inside the lab for up to 48 hr in which water vapor isotope ratios, temperature, and humidity were controlled. This arrangement created a step change in the forcing on the plant isotopic exchange. Leaves were sampled prior to the transfer to the dark container and 6 more times every 4 - 12 hr over the experiment. In the first set of experiments, humidity inside the container was saturated to mimic dew events in field conditions. In the second set, humidity was controlled at approximately 95%. Water from the leaf samples was extracted by a vacuum line and was analyzed for both δD and δ18O. The dataset will allow us to evaluate leaf water isotopic theories by exploring the transitions of δL in response to the step change. Specifically, we are interested in whether the stomatal opening is an effective pathway for gaseous exchange in total darkness and how the transitional behaviors of δL differ between the C3 and C4 photosynthesis pathways.

  18. Kinetics of disorder-to-fcc phase transition via an intermediate bcc state

    International Nuclear Information System (INIS)

    Liu Yongsheng; Nie Huifen; Bansil, Rama; Steinhart, Milos; Bang, Joona; Lodge, Timothy P.

    2006-01-01

    Time-resolved small-angle x-ray scattering measurements reveal that a long-lived intermediate bcc state forms when a poly(styrene-b-isoprene) diblock copolymer solution in an isoprene selective solvent is rapidly cooled from the disordered micellar fluid at high temperature to an equilibrium fcc state. The kinetics of the epitaxial growth of the [111] fcc peak from the [110] bcc peak was obtained by fitting the scattering data to a simple model of the transformation. The growth of the [111] fcc peak agrees with the Avrami model of nucleation and growth kinetics with an exponent n=1.4, as does the initial decay of the [110] bcc peak, with an exponent n=1.3. The data were also found to be in good agreement with the Cahn model of grain boundary nucleation and growth

  19. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  20. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    International Nuclear Information System (INIS)

    Shamim, Md; Harbola, Manoj K

    2010-01-01

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  1. Interaction between extended and localized electronic states in the region of the metal to insulator transition in semiconductor alloys

    Energy Technology Data Exchange (ETDEWEB)

    Teubert, Joerg

    2008-07-01

    The first part of this work addresses the influence of those isovalent localized states on the electronic properties of (B,Ga,In)As. Most valuable were the measurements under hydrostatic pressure that revealed a pressure induced metal-insulator transition. One of the main ideas in this context is the trapping of carriers in localized B-related cluster states that appear in the bandgap at high pressure. The key conclusion that can be drawn from the experimental results is that boron atoms seem to have the character of isovalent electron traps, rendering boron as the first known isovalent trap induced by cationic substitution. In the second part, thermoelectric properties of (B,Ga,In)As and (Ga,In)(N,As) are studied. It was found that although the electric-field driven electronic transport in n-type (Ga,In)(N,As) and (B,Ga,In)As differs considerably from that of n-type GaAs, the temperature-gradient driven electronic transport is very similar for the three semiconductors, despite distinct differences in the conduction band structure of (Ga,In)(N,As) and (B,Ga,In)As compared to GaAs. The third part addresses the influence of magnetic interactions on the transport properties near the metal-insulator transition (MIT). Here, two scenarios are considered: Firstly the focus is set on ZnMnSe:Cl, a representative of so called dilute magnetic semiconductors (DMS). In this material Mn(2+) ions provide a large magnetic moment due to their half filled inner 3d-shell. It is shown that magnetic interactions in conjunction with disorder effects are responsible for the unusual magnetotransport behavior found in this and other II-Mn-VI semiconductor alloys. In the second scenario, a different magnetic compound, namely InSb:Mn, is of interest. It is a representative of the III-Mn-V DMS, where the magnetic impurity Mn serves both as the source of a large localized magnetic moment and as the source of a loosely bound hole due to its acceptor character. Up to now, little is known about

  2. Interaction between extended and localized electronic states in the region of the metal to insulator transition in semiconductor alloys

    International Nuclear Information System (INIS)

    Teubert, Joerg

    2008-01-01

    The first part of this work addresses the influence of those isovalent localized states on the electronic properties of (B,Ga,In)As. Most valuable were the measurements under hydrostatic pressure that revealed a pressure induced metal-insulator transition. One of the main ideas in this context is the trapping of carriers in localized B-related cluster states that appear in the bandgap at high pressure. The key conclusion that can be drawn from the experimental results is that boron atoms seem to have the character of isovalent electron traps, rendering boron as the first known isovalent trap induced by cationic substitution. In the second part, thermoelectric properties of (B,Ga,In)As and (Ga,In)(N,As) are studied. It was found that although the electric-field driven electronic transport in n-type (Ga,In)(N,As) and (B,Ga,In)As differs considerably from that of n-type GaAs, the temperature-gradient driven electronic transport is very similar for the three semiconductors, despite distinct differences in the conduction band structure of (Ga,In)(N,As) and (B,Ga,In)As compared to GaAs. The third part addresses the influence of magnetic interactions on the transport properties near the metal-insulator transition (MIT). Here, two scenarios are considered: Firstly the focus is set on ZnMnSe:Cl, a representative of so called dilute magnetic semiconductors (DMS). In this material Mn(2+) ions provide a large magnetic moment due to their half filled inner 3d-shell. It is shown that magnetic interactions in conjunction with disorder effects are responsible for the unusual magnetotransport behavior found in this and other II-Mn-VI semiconductor alloys. In the second scenario, a different magnetic compound, namely InSb:Mn, is of interest. It is a representative of the III-Mn-V DMS, where the magnetic impurity Mn serves both as the source of a large localized magnetic moment and as the source of a loosely bound hole due to its acceptor character. Up to now, little is known about

  3. A Service in Transition: Forging an Integrated Institutional Identity for the United States Air Force

    Science.gov (United States)

    2010-06-01

    glass ceiling for advancement on the members of the lesser tribes. For that reason, Perry asserts that the Air Force has no choice but to change. 65...quarter century is clear: the Soviets in Afghanistan, the Israelis in Lebanon , the United States in Somalia, Afghanistan, and Iraq. Smaller, irregular...Air Force has used to justify procurement of addition numbers of fifth-generation F-22‘s above the final-buy ceiling (187 aircraft) established by

  4. The Role of Leadership in Transitional States: The Cases of Lebanon, Israel-Palestine

    Science.gov (United States)

    2014-11-01

    docs/pal/pal3.htm. 20. Thus, for instance, Arafat explained the fact that he re- mained unmarried until his 60s by saying that he is married to a... VS . POSITIVE DISAGREEMENT Since no leader has the knowledge and power to lead effectively on his own, leadership is a collective affair. Thus...of Great Britain to withdraw from Palestine. 100 — The new world order became bipolar—the United States vs . the Union of Soviet Social- ist

  5. Spectral state transitions of the Ultraluminous X-ray Source IC 342 X-1

    Science.gov (United States)

    Marlowe, H.; Kaaret, P.; Lang, C.; Feng, H.; Grisé, F.; Miller, N.; Cseh, D.; Corbel, S.; Mushotzky, R. F.

    2014-10-01

    We observed the Ultraluminous X-ray Source (ULX) IC 342 X-1 simultaneously in X-ray and radio with Chandra and the JVLA to investigate previously reported unresolved radio emission coincident with the ULX. The Chandra data reveal a spectrum that is much softer than observed previously and is well modelled by a thermal accretion disc spectrum. No significant radio emission above the rms noise level was observed within the region of the ULX, consistent with the interpretation as a thermal state though other states cannot be entirely ruled out with the current data. We estimate the mass of the black hole using the modelled inner disc temperature to be 30 M_{⊙} ≲ M√{cosi}≲ 200 M_{⊙} based on a Shakura-Sunyaev disc model. Through a study of the hardness and high-energy curvature of available X-ray observations, we find that the accretion state of X-1 is not determined by luminosity alone.

  6. Between Truth and Amnesia: State Terrorism, Human Rights Violations and Transitional Justice in Brazil

    Directory of Open Access Journals (Sweden)

    Iasmin Goes

    2013-04-01

    Full Text Available Abstract:The military rule in Brazil between 1964 and 1985 employed less violence than similar authoritarian regimes in neighbouring countries, and attempted to maintain a façade of legitimacy by allowing for a consented opposition. Nevertheless, Brazil was the last Latin American nation to establish a truth commission. Ever since the Amnesty Law was passed in 1979, authorities and citizens have both struggled to come to terms with the human rights violations committed in the past. The Brazilian government went as far as offering material reparations to the presumed victims without disclosing official information to establish what the reparations were being paid for. Is it better to remember or forget? This Exploration discusses transitional justice strategies, and documents recent developments in Brazil's political history.Resumen: Entre la verdad y la amnesia. Terrorismo de Estado, violaciones de derechos humanos y justicia transicional en BrasilEntre 1964 y 1985, el régimen militar en Brasil empleó menos violencia que regímenes autoritarios de países vecinos, e intentó mantener una fachada de legitimidad. Sin embargo, Brasil fue el último país latinoamericano en establecer una comisión de la verdad. Desde la aprobación de la Ley de Amnistía en 1979, tanto las autoridades como los ciudadanos luchan para hacer justicia a las violaciones de derechos humanos cometidas en el pasado. El gobierno brasileño llegó al extremo de ofrecer reparaciones materiales a las presuntas víctimas, sin revelar informaciones oficiales para establecer por qué las estaba pagando. ¿Es mejor recordar u olvidar? Esta Exploración analiza las estrategias de justicia transicional y documenta evoluciones recientes en la política histórica brasileña.

  7. Transitions in state public health law: comparative analysis of state public health law reform following the Turning Point Model State Public Health Act.

    Science.gov (United States)

    Meier, Benjamin Mason; Hodge, James G; Gebbie, Kristine M

    2009-03-01

    Given the public health importance of law modernization, we undertook a comparative analysis of policy efforts in 4 states (Alaska, South Carolina, Wisconsin, and Nebraska) that have considered public health law reform based on the Turning Point Model State Public Health Act. Through national legislative tracking and state case studies, we investigated how the Turning Point Act's model legal language has been considered for incorporation into state law and analyzed key facilitating and inhibiting factors for public health law reform. Our findings provide the practice community with a research base to facilitate further law reform and inform future scholarship on the role of law as a determinant of the public's health.

  8. Toward the Darwinian transition: Switching between distributed and speciated states in a simple model of early life.

    Science.gov (United States)

    Arnoldt, Hinrich; Strogatz, Steven H; Timme, Marc

    2015-01-01

    It has been hypothesized that in the era just before the last universal common ancestor emerged, life on earth was fundamentally collective. Ancient life forms shared their genetic material freely through massive horizontal gene transfer (HGT). At a certain point, however, life made a transition to the modern era of individuality and vertical descent. Here we present a minimal model for stochastic processes potentially contributing to this hypothesized "Darwinian transition." The model suggests that HGT-dominated dynamics may have been intermittently interrupted by selection-driven processes during which genotypes became fitter and decreased their inclination toward HGT. Stochastic switching in the population dynamics with three-point (hypernetwork) interactions may have destabilized the HGT-dominated collective state and essentially contributed to the emergence of vertical descent and the first well-defined species in early evolution. A systematic nonlinear analysis of the stochastic model dynamics covering key features of evolutionary processes (such as selection, mutation, drift and HGT) supports this view. Our findings thus suggest a viable direction out of early collective evolution, potentially enabling the start of individuality and vertical Darwinian evolution.

  9. Education and Entry into Motherhood: The Czech Republic during State Socialism and the Transition Period (1970-1997

    Directory of Open Access Journals (Sweden)

    2004-04-01

    Full Text Available The Czech Republic presently shows one of the lowest total fertility rates (TFR in Europe. A decline in period fertility followed the transition from a centrally planned economy to a market economy that started in 1990. In this study, we investigate women's transition to first births, focusing on the impact of female education. We make a distinction between the effects of education attainment and time elapsed since completion of education. There are two aspects to the role of education that influenced the delay of entry into motherhood in the 1990s. First, during early adulthood women spent more time in education than their contemporaries did in the era of state socialism. Second, women entered motherhood much later after completion of education than before, which contrasts with the previous pattern of a strong immediate effect the completion of studies had on first-birth risks. The decline in first-birth risks in the 1990s applies more so to women with a higher level of education than to those with a lower level. We argue that greater education differentiation of labor market opportunities and constraints brought about greater education differentiation in the timing of entry into motherhood.

  10. Combining state-and-transition simulations and species distribution models to anticipate the effects of climate change

    Directory of Open Access Journals (Sweden)

    Brian W. Miller

    2015-05-01

    Full Text Available State-and-transition simulation models (STSMs are known for their ability to explore the combined effects of multiple disturbances, ecological dynamics, and management actions on vegetation. However, integrating the additional impacts of climate change into STSMs remains a challenge. We address this challenge by combining an STSM with species distribution modeling (SDM. SDMs estimate the probability of occurrence of a given species based on observed presence and absence locations as well as environmental and climatic covariates. Thus, in order to account for changes in habitat suitability due to climate change, we used SDM to generate continuous surfaces of species occurrence probabilities. These data were imported into ST-Sim, an STSM platform, where they dictated the probability of each cell transitioning between alternate potential vegetation types at each time step. The STSM was parameterized to capture additional processes of vegetation growth and disturbance that are relevant to a keystone species in the Greater Yellowstone Ecosystem—whitebark pine (Pinus albicaulis. We compared historical model runs against historical observations of whitebark pine and a key disturbance agent (mountain pine beetle, Dendroctonus ponderosae, and then projected the simulation into the future. Using this combination of correlative and stochastic simulation models, we were able to reproduce historical observations and identify key data gaps. Results indicated that SDMs and STSMs are complementary tools, and combining them is an effective way to account for the anticipated impacts of climate change, biotic interactions, and disturbances, while also allowing for the exploration of management options.

  11. Combining state-and-transition simulations and species distribution models to anticipate the effects of climate change

    Science.gov (United States)

    Miller, Brian W.; Frid, Leonardo; Chang, Tony; Piekielek, N. B.; Hansen, Andrew J.; Morisette, Jeffrey T.

    2015-01-01

    State-and-transition simulation models (STSMs) are known for their ability to explore the combined effects of multiple disturbances, ecological dynamics, and management actions on vegetation. However, integrating the additional impacts of climate change into STSMs remains a challenge. We address this challenge by combining an STSM with species distribution modeling (SDM). SDMs estimate the probability of occurrence of a given species based on observed presence and absence locations as well as environmental and climatic covariates. Thus, in order to account for changes in habitat suitability due to climate change, we used SDM to generate continuous surfaces of species occurrence probabilities. These data were imported into ST-Sim, an STSM platform, where they dictated the probability of each cell transitioning between alternate potential vegetation types at each time step. The STSM was parameterized to capture additional processes of vegetation growth and disturbance that are relevant to a keystone species in the Greater Yellowstone Ecosystem—whitebark pine (Pinus albicaulis). We compared historical model runs against historical observations of whitebark pine and a key disturbance agent (mountain pine beetle, Dendroctonus ponderosae), and then projected the simulation into the future. Using this combination of correlative and stochastic simulation models, we were able to reproduce historical observations and identify key data gaps. Results indicated that SDMs and STSMs are complementary tools, and combining them is an effective way to account for the anticipated impacts of climate change, biotic interactions, and disturbances, while also allowing for the exploration of management options.

  12. Wheeled mobility device transportation safety in fixed route and demand-responsive public transit vehicles within the United States.

    Science.gov (United States)

    Frost, Karen L; van Roosmalen, Linda; Bertocci, Gina; Cross, Douglas J

    2012-01-01

    An overview of the current status of wheelchair transportation safety in fixed route and demand-responsive, non-rail, public transportation vehicles within the US is presented. A description of each mode of transportation is provided, followed by a discussion of the primary issues affecting safety, accessibility, and usability. Technologies such as lifts, ramps, securement systems, and occupant restraint systems, along with regulations and voluntary industry standards have been implemented with the intent of improving safety and accessibility for individuals who travel while seated in their wheeled mobility device (e.g., wheelchair or scooter). However, across both fixed route and demand-responsive transit systems a myriad of factors such as nonuse and misuse of safety systems, oversized wheeled mobility devices, vehicle space constraints, and inadequate vehicle operator training may place wheeled mobility device (WhMD) users at risk of injury even under non-impact driving conditions. Since WhMD-related incidents also often occur during the boarding and alighting process, the frequency of these events, along with factors associated with these events are described for each transit mode. Recommendations for improving WhMD transportation are discussed given the current state of

  13. Optical transitions involving unconfined energy states in In/sub x/Ga/sub 1-//sub x/As/GaAs multiple quantum wells

    International Nuclear Information System (INIS)

    Ji, G.; Dobbelaere, W.; Huang, D.; Morkoc, H.

    1989-01-01

    Optical transitions with energies higher than that of the GaAs band gap in highly strained In/sub x/Ga/sub 1-//sub x/As/GaAs multiple--quantum-well structures have been observed in photoreflectance spectra. In some samples as many as seven such structures were present. We identify them as transitions between the unconfined electron states and the confined heavy-hole states. For energies below the GaAs signal, intense transitions corresponding to such unconfined electron subbands were also observed. The intensity of the transitions involving unconfined electron subbands decreases with increasing well width, but is weakly dependent on the mole fraction x. The transmission coefficients are calculated in order to locate the positions of the unconfined electron subband energies. Good agreement is obtained between the experimental data and the theoretical calculation

  14. Communication: Photodissociation of CH3CHO at 308 nm: Observation of H-roaming, CH3-roaming, and transition state pathways together along the ground state surface

    Science.gov (United States)

    Li, Hou-Kuan; Tsai, Po-Yu; Hung, Kai-Chan; Kasai, Toshio; Lin, King-Chuen

    2015-01-01

    Following photodissociation of acetaldehyde (CH3CHO) at 308 nm, the CO(v = 1-4) fragment is acquired using time-resolved Fourier-transform infrared emission spectroscopy. The CO(v = 1) rotational distribution shows a bimodal feature; the low- and high-J components result from H-roaming around CH3CO core and CH3-roaming around CHO radical, respectively, in consistency with a recent assignment by Kable and co-workers (Lee et al., Chem. Sci. 5, 4633 (2014)). The H-roaming pathway disappears at the CO(v ≥ 2) states, because of insufficient available energy following bond-breaking of H + CH3CO. By analyzing the CH4 emission spectrum, we obtained a bimodal vibrational distribution; the low-energy component is ascribed to the transition state (TS) pathway, consistent with prediction by quasiclassical trajectory calculations, while the high-energy component results from H- and CH3-roamings. A branching fraction of H-roaming/CH3-roaming/TS contribution is evaluated to be (8% ± 3%)/(68% ± 10%)/(25% ± 5%), in which the TS pathway was observed for the first time. The three pathways proceed concomitantly along the electronic ground state surface.

  15. An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.

    Science.gov (United States)

    Greene, Samuel M; Shan, Xiao; Clary, David C

    2016-02-28

    We investigate which terms in Reduced-Dimensionality Semiclassical Transition State Theory (RD SCTST) contribute most significantly in rate constant calculations of hydrogen extraction and exchange reactions of hydrocarbons. We also investigate the importance of deep tunneling corrections to the theory. In addition, we introduce a novel formulation of the theory in Jacobi coordinates. For the reactions of H atoms with methane, ethane, and cyclopropane, we find that a one-dimensional (1-D) version of the theory without deep tunneling corrections compares well with 2-D SCTST results and accurate quantum scattering results. For the "heavy-light-heavy" H atom exchange reaction between CH3 and CH4, deep tunneling corrections are needed to yield 1-D results that compare well with 2-D results. The finding that accurate rate constants can be obtained from derivatives of the potential along only one dimension further validates RD SCTST as a computationally efficient yet accurate rate constant theory.

  16. Tunneling in green tea: understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study.

    Science.gov (United States)

    Tejero, Ismael; Gonzalez-García, Núria; Gonzalez-Lafont, Angels; Lluch, José M

    2007-05-09

    The catechol functionality present in the catechins is responsible for the protective effects exerted by green tea against a wide range of human diseases. High-level electronic structure calculations and canonical variational transition-state theory including multidimensional tunneling corrections have allowed us to understand the key factors of the antioxidant effectiveness of the catechol group. This catechol group forms two hydrogen bonds with the two oxygen atoms of the lipid peroxyl radical, leading to a very compact reactant complex. This fact produces an extremely narrow adiabatic potential-energy profile corresponding to the hydrogen abstraction by the peroxyl radical, which makes it possible for a huge tunneling contribution to take place. So, quantum-mechanical tunneling highly increases the corresponding rate constant value, in such a way that catechins become able to trap the lipid peroxyl radicals in a dominant competition with the very damaging free-radical chain-lipid peroxidation reaction.

  17. New development of the projected shell model and description of low-lying collective states in transitional nuclei

    International Nuclear Information System (INIS)

    Chen, F. Q.; Sun, Y.

    2013-01-01

    Description of the interplay between different nuclear shapes is an interesting but challenging problem. The original projected shell model (PSM) is applicable to nuclei with fixed shapes. We extend the PSM by superimposing (angular-momentum- and particle-number-) projected product wave functions in the spirit of the generate coordinate method. With this development, the Gd isotopes across the N = 90 region are studied, and the results indicate spectroscopic features of shape phase transition with varying neutron number. In order to illustrate the shape distribution in microscopic wave functions, we introduce a deformation representation and show that the collectively excited K π = 0 + states in the Gd isotopes have characters of shape vibration. (authors)

  18. Numerical simulation of the effect of hydrogen on recombination gain in the transition to ground state of Li III

    International Nuclear Information System (INIS)

    Avitzour, Yoav; Suckewer, Szymon

    2006-01-01

    Numerical simulations of recombination gain in the Li III transition to ground state (2→1 at 13.5 nm) are presented. The plasma simulated is a mixture of Li and H ions, and the space-time-dependent gain coefficient is calculated for different mixing ratios and different pumping beam parameters. The numerical model includes the initial optical field ionization of the plasma by an intense 100 fs laser pulse, taking into account residual heating, particle collisions, and spatial effects. Gain is then calculated during the process of recombination as the plasma expands and cools. We show that the addition of hydrogen to the plasma can lead to higher gain with a less restrictive range of experimental parameters. We analyze the effects of the addition of hydrogen on the gain and point to the optimal plasma and pump parameters to produce gain

  19. Bound states of quarks and gluons and hadronic transitions; Estados ligados de quarks e gluons e transicoes hadronicas

    Energy Technology Data Exchange (ETDEWEB)

    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. Excited-state quantum phase transitions in systems with two degrees of freedom: Level density, level dynamics, thermal properties

    International Nuclear Information System (INIS)

    Stránský, Pavel; Macek, Michal; Cejnar, Pavel

    2014-01-01

    Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. -- Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies