Science.gov

Sample records for state space transitions

  1. Phase Space Transition States for Deterministic Thermostats

    NASA Astrophysics Data System (ADS)

    Ezra, Gregory; Wiggins, Stephen

    2009-03-01

    We describe the relation between the phase space structure of Hamiltonian and non-Hamiltonian deterministic thermostats. We show that phase space structures governing reaction dynamics in Hamiltonian systems, such as the transition state, map to the same type of phase space structures for the non-Hamiltonian isokinetic equations of motion for the thermostatted Hamiltonian. Our results establish a general theoretical framework for analyzing thermostat dynamics using concepts and methods developed in reaction rate theory. Numerical results are presented for the isokinetic thermostat.

  2. Consciousness related neural events viewed as brain state space transitions

    PubMed Central

    2008-01-01

    This theoretical and speculative essay addresses a categorical distinction between neural events of sensory-motor cognition and those presumably associated with consciousness. It proposes to view this distinction in the framework of the branch of Statistical Physics currently referred to as Modern Critical Theory (Stanley, Introduction to phase transitions and critical phenomena, 1987; Marro and Dickman, Nonequilibrium phase transitions in lattice, 1999). Based on established landmarks of brain dynamics, network configurations and their role for conveying oscillatory activity of certain frequencies bands, the question is examined: what kind of state space transitions can systems with these properties undergo, and could the relation between neural processes of sensory-motor cognition and those of events in consciousness be of the same category as is characterized by state transitions in non-equilibrium physical systems? Approaches for empirical validation of this view by suitably designed brain imaging studies, and for computational simulations of the proposed principle are discussed. PMID:19003465

  3. Quantum Transition State Theory

    NASA Astrophysics Data System (ADS)

    Waalkens, Holger

    2009-03-01

    The main idea of Wigner's transition state theory (TST) is to compute reaction rates from the flux through a dividing surface placed between reactants and products. In order not to overestimate the rate the dividing surface needs to have the no- recrossing property, i.e. reactive trajectories cross the dividing surface exactly once, and nonreactive trajectories do not cross it at all. The long standing problem of how to construct such a diving surface for multi-degree-of-freedom systems was solved only recently using ideas from dynamical systems theory. Here a normal form allows for a local decoupling of the classical dynamics which leads to the explicit construction of the phase space structures that govern the reaction dynamics through transition states. The dividing surface is spanned by a normally hyperbolic manifold which is the mathematical manifestation of the transition state as an unstable invariant subsystem of one degree of freedom less than the full system. The mere existence of a quantum version of TST is discussed controversially in the literature. The key isssue is the presence of quantum mechanical tunneling which prohibits the existence of a local theory analogous to the classical case. Various approaches have been devloped to overcome this problem by propagating quantum wavefunctions through the transition state region. These approaches have in common that they are computationally very expensive which seriously limits their applicability. In contrast the approach by Roman Schubert, Stephen Wiggins and myself is local in nature. A quantum normal form allows us to locally decouple the quantum dynamics to any desired order in Planck's constant. This yields not only the location of the scattering and resonance wavefunctions relative to the classical phase space structures, but also leads to very efficient algorithms to compute cumulative reaction probabilities and Gamov-Siegert resonances which are the quantum imprints of the transition state.

  4. Multiple state transition path sampling

    NASA Astrophysics Data System (ADS)

    Rogal, Jutta; Bolhuis, Peter G.

    2008-12-01

    We developed a multiple state transition path sampling (TPS) approach in which it is possible to simultaneously sample pathways connecting a number of different stable states. Based on the original formulation of the TPS we have extended the path ensemble to include trajectories connecting not only two distinct stable states but any two states defined within a system. The multiple state TPS approach is useful in complex systems exhibiting a number of intermediate stable states that are interconnected in phase space. Combining this approach with transition interface sampling we can also directly obtain an expression for the rate constants of all possible transitions within the system.

  5. Variational Transition State Theory

    SciTech Connect

    Truhlar, Donald G.

    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.

  6. Transition state in atomic physics

    NASA Astrophysics Data System (ADS)

    Jaffé, Charles; Farrelly, David; Uzer, T.

    1999-11-01

    The transition state is fundamental to modern theories of reaction dynamics: essentially, the transition state is a structure in phase space that all reactive trajectories must cross. While transition-state theory (TST) has been used mainly in chemical physics, it is possible to apply the theory to considerable advantage in any collision problem that involves some form of reaction. Of special interest are systems in which chaotic scattering or half-scattering occurs such as the ionization of Rydberg atoms in external fields. In this paper the ionization dynamics of a hydrogen atom in crossed electric and magnetic fields are shown to possess a transition state: We compute the periodic orbit dividing surface (PODS) which is found not to be a dividing surface when projected into configuration space. Although the possibility of a PODS occurring in phase space rather than configuration space has been recognized before, to our knowledge this is the first actual example: its origin is traced directly to the presence of velocity-dependent terms in the Hamiltonian. Our findings establish TST as the method of choice for understanding ionization of Rydberg atoms in the presence of velocity-dependent forces. To demonstrate this TST is used to (i) uncover a multiple-scattering mechanism for ionization and (ii) compute ionization rates. In the process we also develop a method of computing surfaces of section that uses periodic orbits to define the surface, and examine the fractal nature of the dynamics.

  7. Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space.

    PubMed

    Jang, Seogjoo; Voth, Gregory A

    2017-05-07

    Despite the fact that quantum mechanical principles do not allow the establishment of an exact quantum analogue of the classical transition state theory (TST), the development of a quantum TST (QTST) with a proper dynamical justification, while recovering the TST in the classical limit, has been a long standing theoretical challenge in chemical physics. One of the most recent efforts of this kind was put forth by Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)], which can be specified for any cyclically invariant dividing surface defined in the space of the imaginary time path integral. The present work revisits the issue of the non-uniqueness of QTST and provides a detailed theoretical analysis of HA-QTST for a general class of such path integral dividing surfaces. While we confirm that HA-QTST reproduces the result based on the ring polymer molecular dynamics (RPMD) rate theory for dividing surfaces containing only a quadratic form of low frequency Fourier modes, we find that it produces different results for those containing higher frequency imaginary time paths which accommodate greater quantum fluctuations. This result confirms the assessment made in our previous work [Jang and Voth, J. Chem. Phys. 144, 084110 (2016)] that HA-QTST does not provide a derivation of RPMD-TST in general and points to a new ambiguity of HA-QTST with respect to its justification for general cyclically invariant dividing surfaces defined in the space of imaginary time path integrals. Our analysis also offers new insights into similar path integral based QTST approaches.

  8. Quantum phase transition in space

    SciTech Connect

    Damski, Bogdan; Zurek, Wojciech H

    2008-01-01

    A quantum phase transition between the symmetric (polar) phase and the phase with broken symmetry can be induced in a ferromagnetic spin-1 Bose-Einstein condensate in space (rather than in time). We consider such a phase transition and show that the transition region in the vicinity of the critical point exhibits scalings that reflect a compromise between the rate at which the transition is imposed (i.e., the gradient of the control parameter) and the scaling of the divergent healing length in the critical region. Our results suggest a method for the direct measurement of the scaling exponent {nu}.

  9. Variational transition state theory

    SciTech Connect

    Truhlar, D.G.

    1993-12-01

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

  10. Transition States and transition state analogue interactions with enzymes.

    PubMed

    Schramm, Vern L

    2015-04-21

    Enzymatic transition states have lifetimes of a few femtoseconds (fs). Computational analysis of enzyme motions leading to transition state formation suggests that local catalytic site motions on the fs time scale provide the mechanism to locate transition states. An experimental test of protein fs motion and its relation to transition state formation can be provided by isotopically heavy proteins. Heavy enzymes have predictable mass-altered bond vibration states without altered electrostatic properties, according to the Born-Oppenheimer approximation. On-enzyme chemistry is slowed in most heavy proteins, consistent with altered protein bond frequencies slowing the search for the transition state. In other heavy enzymes, structural changes involved in reactant binding and release are also influenced. Slow protein motions associated with substrate binding and catalytic site preorganization are essential to allow the subsequent fs motions to locate the transition state and to facilitate the efficient release of products. In the catalytically competent geometry, local groups move in stochastic atomic motion on the fs time scale, within transition state-accessible conformations created by slower protein motions. The fs time scale for the transition state motions does not permit thermodynamic equilibrium between the transition state and stable enzyme states. Isotopically heavy enzymes provide a diagnostic tool for fast coupled protein motions to transition state formation and mass-dependent conformational changes. The binding of transition state analogue inhibitors is the opposite in catalytic time scale to formation of the transition state but is related by similar geometries of the enzyme-transition state and enzyme-inhibitor interactions. While enzymatic transition states have lifetimes as short as 10(-15) s, transition state analogues can bind tightly to enzymes with release rates greater than 10(3) s. Tight-binding transition state analogues stabilize the rare but

  11. Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states

    NASA Astrophysics Data System (ADS)

    Shen, Jun; Piecuch, Piotr

    2012-04-01

    We have recently suggested the CC(P;Q) methodology that can correct energies obtained in the active-space coupled-cluster (CC) or equation-of-motion (EOM) CC calculations, which recover much of the nondynamical and some dynamical electron correlation effects, for the higher-order, mostly dynamical, correlations missing in the active-space CC/EOMCC considerations. It is shown that one can greatly improve the description of biradical transition states, both in terms of the resulting energy barriers and total energies, by combining the CC approach with singles, doubles, and active-space triples, termed CCSDt, with the CC(P;Q)-style correction due to missing triple excitations defining the CC(t;3) approximation.

  12. Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states.

    PubMed

    Shen, Jun; Piecuch, Piotr

    2012-04-14

    We have recently suggested the CC(P;Q) methodology that can correct energies obtained in the active-space coupled-cluster (CC) or equation-of-motion (EOM) CC calculations, which recover much of the nondynamical and some dynamical electron correlation effects, for the higher-order, mostly dynamical, correlations missing in the active-space CC/EOMCC considerations. It is shown that one can greatly improve the description of biradical transition states, both in terms of the resulting energy barriers and total energies, by combining the CC approach with singles, doubles, and active-space triples, termed CCSDt, with the CC(P;Q)-style correction due to missing triple excitations defining the CC(t;3) approximation.

  13. Parametric State Space Structuring

    NASA Technical Reports Server (NTRS)

    Ciardo, Gianfranco; Tilgner, Marco

    1997-01-01

    Structured approaches based on Kronecker operators for the description and solution of the infinitesimal generator of a continuous-time Markov chains are receiving increasing interest. However, their main advantage, a substantial reduction in the memory requirements during the numerical solution, comes at a price. Methods based on the "potential state space" allocate a probability vector that might be much larger than actually needed. Methods based on the "actual state space", instead, have an additional logarithmic overhead. We present an approach that realizes the advantages of both methods with none of their disadvantages, by partitioning the local state spaces of each submodel. We apply our results to a model of software rendezvous, and show how they reduce memory requirements while, at the same time, improving the efficiency of the computation.

  14. Transition states for glucopyranose interconversion

    PubMed Central

    Lewis, Brett E.; Choytun, Nankishoresing; Schramm, Vern L.; Bennet, Andrew J.

    2008-01-01

    Glucose is a central molecule in biology and chemistry, and the anomerization reaction has been studied for more than 150 years. Transition state structure is the last impediment to an in-depth understanding of its solution chemistry. We have measured kinetic isotope effects on the rate constants for approach of α-glucopyranose to its equilibrium with β-glucopyranose, and these were converted into unidirectional kinetic isotope effects using equilibrium isotope effects. Saturation transfer 13C-NMR spectroscopy has yielded the relative free energies of the transition states for the ring-opening and ring-closing reactions and both transition states contribute to the experimental kinetic isotope effects. Both transition states of the anomerization process have been modeled with high-level computational theory with constraints from the primary, secondary and solvent kinetic isotope effects. We have found the transition states for anomerization and we have also concluded that it is forbidden for the water molecule to form a hydrogen bond bridge to both OH1 and O5 of glucose simultaneously in either transition state. PMID:16608339

  15. Quantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) Space.

    PubMed

    Liu, Zhiwei; Ensing, Bernd; Moore, Preston B

    2011-02-08

    The free energy surfaces (FESs) of alanine dipeptide are studied to illustrate a new strategy to assess the performance of classical molecular mechanics force field on the full range of the (ϕ-ψ) conformational space. The FES is obtained from metadynamics simulations with five commonly used force fields and from ab initio density functional theory calculations in both gas phase and aqueous solution. The FESs obtained at the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d,p) level of theory are validated by comparison with previously reported MP2 and LMP2 results as well as with experimentally obtained probability distribution between the C5-β (or β-PPII) and αR states. A quantitative assessment is made for each force field in three conformational basins, LeRI (C5-β-C7eq), LeRII (β2-αR), and LeRIII(αL-C7ax-αD) as well as three transition-state regions linking the above conformational basins. The performance of each force field is evaluated in terms of the average free energy of each region in comparison with that of the ab initio results. We quantify how well a force field FES matches the ab initio FES through the calculation of the standard deviation of a free energy difference map between the two FESs. The results indicate that the performance varies largely from region to region or from force field to force field. Although not one force field is able to outperform all others in all conformational areas, the OPLSAA/L force field gives the best performance overall, followed by OPLSAA and AMBER03. For the three top performers, the average free energies differ from the corresponding ab initio values from within the error range (<0.4 kcal/mol) to ∼1.5 kcal/mol for the low-energy regions and up to ∼2.0 kcal/mol for the transition-state regions. The strategy presented and the results obtained here should be useful for improving the parametrization of force fields targeting both accuracy in the energies of conformers and the transition-state barriers.

  16. Universal Keplerian state transition matrix

    NASA Technical Reports Server (NTRS)

    Shepperd, S. W.

    1985-01-01

    A completely general method for computing the Keplerian state transition matrix in terms of Goodyear's universal variables is presented. This includes a new scheme for solving Kepler's problem which is a necessary first step to computing the transition matrix. The Kepler problem is solved in terms of a new independent variable requiring the evaluation of only one transcendental function. Furthermore, this transcendental function may be conveniently evaluated by means of a Gaussian continued fraction.

  17. Progression of Space Transportation - Transitioning from Government to Commercial

    NASA Technical Reports Server (NTRS)

    Lueders, Kathy

    2015-01-01

    Spaceflight began as the exclusive province of government, however, starting in the 1980's the United States began to promote commercial participation in space transportation. Beginning with Executive policy and extending through legislation and regulation, NASA has embarked on facilitating the commercialization of space transportation to serve NASA needs and enable a non-NASA market place. This presentation provides background on the transition to commercial space transportation and the specific role NASA is playing in that endeavor.

  18. APL experience with space weather modeling and transition to operations

    NASA Astrophysics Data System (ADS)

    Zanetti, L. J.; Wing, S.

    2009-12-01

    In response to the growing space weather needs, the Johns Hopkins University Applied Physics Laboratory (APL) developed and delivered twenty two state of the art space weather products under the auspice of the University Partnering in Operational Support program, initiated in 1998. These products offer nowcasts and forecasts for the region spanning from the Sun to the Earth. Some of these products have been transitioned to the Air Force Weather Agency and other space weather centers. The transition process is quite different from research modeling, requiring additional staff with different sets of expertise. Recently, APL has developed a space weather web page to serve these products to the research and user community. For the initial stage, we have chosen ten of these products to be served from our website, which is presently still under construction. APL’s experience, lessons learned, and successes from developing space weather models, the transition to operations process and the webpage access will be shared and discussed

  19. Spectroscopic characterization of isomerization transition states

    NASA Astrophysics Data System (ADS)

    Baraban, Joshua H.; Changala, P. Bryan; Mellau, Georg Ch.; Stanton, John F.; Merer, Anthony J.; Field, Robert W.

    2015-12-01

    Transition state theory is central to our understanding of chemical reaction dynamics. We demonstrate a method for extracting transition state energies and properties from a characteristic pattern found in frequency-domain spectra of isomerizing systems. This pattern—a dip in the spacings of certain barrier-proximal vibrational levels—can be understood using the concept of effective frequency, ωeff. The method is applied to the cis-trans conformational change in the S1 state of C2H2 and the bond-breaking HCN-HNC isomerization. In both cases, the barrier heights derived from spectroscopic data agree extremely well with previous ab initio calculations. We also show that it is possible to distinguish between vibrational modes that are actively involved in the isomerization process and those that are passive bystanders.

  20. On the occurrence of transition states in celestial mechanics.

    PubMed

    Jaffé, Charles; Uzer, T

    2004-05-01

    The transition state is a central concept in the study of chemical reactions. The basic idea is that state space (phase space) can be partitioned into two volumes; the first corresponding to reactants and the second to products. Chemists call the boundary between these two regions the transition state. The rate of a chemical reaction is then discussed in terms the of the flow across the transition state. These ideas can also be applied with good effect to celestial problems. This paper outlines the chemists' view of molecular dynamics and then illustrates its application to problem of transport in celestial mechanics.

  1. Spectroscopic Characterization of Isomerization Transition States

    NASA Astrophysics Data System (ADS)

    Baraban, Joshua H.; Changala, Bryan; Mellau, Georg Ch.; Stanton, John F.; Merer, Anthony; Field, Robert W.

    2016-06-01

    Transition state theory is central to our understanding of chemical reaction dynamics. We demonstrate here a method for extracting transition state energies and properties from a characteristic pattern found in frequency domain spectra of isomerizing systems. This pattern, a dip in the spacings of certain barrier-proximal vibrational levels, can be understood using the concept of effective frequency, ωeff. The method is applied to the cis-trans conformational change in the S_1 state of C2H2 and the bond-breaking HCN-HNC isomerization. In both cases, the barrier heights derived from spectroscopic data agree extremely well with previous ab initio calculations. We also show that it is possible to distinguish between vibrational modes that are actively involved in the isomerization process and those that are passive bystanders. (This work has been published in J. H. Baraban, P. B. Changala, G. Ch. Mellau, J. F. Stanton, A. J. Merer, and R. W. Field. Spectroscopic characterization of isomerization transition states. Science, 350(6266):1338--1342, 2015.)

  2. Transition state structures in solution

    SciTech Connect

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

    1995-04-05

    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.

  3. Transition state structures in solution

    NASA Astrophysics Data System (ADS)

    Bertrán, J.; Lluch, J. M.; Gonzàlez-Lafont, A.; Dillet, V.; Pérez, V.

    1995-04-01

    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.

  4. Enzymatic Transition States, Transition-State Analogs, Dynamics, Thermodynamics, and Lifetimes

    PubMed Central

    Schramm, Vern L.

    2017-01-01

    Experimental analysis of enzymatic transition-state structures uses kinetic isotope effects (KIEs) to report on bonding and geometry differences between reactants and the transition state. Computational correlation of experimental values with chemical models permits three-dimensional geometric and electrostatic assignment of transition states formed at enzymatic catalytic sites. The combination of experimental and computational access to transition-state information permits (a) the design of transition-state analogs as powerful enzymatic inhibitors, (b) exploration of protein features linked to transition-state structure, (c) analysis of ensemble atomic motions involved in achieving the transition state, (d) transition-state lifetimes, and (e) separation of ground-state (Michaelis complexes) from transition-state effects. Transition-state analogs with picomolar dissociation constants have been achieved for several enzymatic targets. Transition states of closely related isozymes indicate that the protein’s dynamic architecture is linked to transition-state structure. Fast dynamic motions in catalytic sites are linked to transition-state generation. Enzymatic transition states have lifetimes of femtoseconds, the lifetime of bond vibrations. Binding isotope effects (BIEs) reveal relative reactant and transition-state analog binding distortion for comparison with actual transition states. PMID:21675920

  5. Multiferroic behavior at a spin state transition

    NASA Astrophysics Data System (ADS)

    Zapf, Vivien; Chikara, Shalinee; Singleton, John; Lin, Shizeng; Batista, Cristian; Scott, Brian; Smythe, Nathan

    Traditionally, multiferroic behavior is studied in materials with coexisting long-range orders, such as ferromagnetism and ferroelectricity. Here we present multiferroic behavior at a spin-state transition (SST). SSTs, for example, the S = 1 to S = 2 transition in Mn3+ can become cooperative magneto-structural phase transitions due to structural coupling between ions. SSTs are accompanied by change in the orbital occupation and hence, strongly coupled to the lattice and charge degrees of freedom. They are a dominant functionality in metal-organic materials, persisting up to room temperature in some compounds. We demonstrate that a magnetic SST can induce ferroelectricity. We study a Mn-based metal-organic system in which a three-fold degenerate dynamic Jahn-Teller effect at high temperatures vanishes when the temperature is lowered, and the system drops into a lower spin state. Application of a magnetic field restores the high spin Jahn-Teller-active state and allows the Jahn Teller distortions to order cooperatively, creating a dielectric constant change and a net electric polarization. We use high magnetic fields at the NHMFL to study the magnetic and electric behavior of this system across a significant fraction of its T-H phase space, and compare to theoretical modeling.

  6. Transition metal catalysis in confined spaces.

    PubMed

    Leenders, Stefan H A M; Gramage-Doria, Rafael; de Bruin, Bas; Reek, Joost N H

    2015-01-21

    Transition metal catalysis plays an important role in both industry and in academia where selectivity, activity and stability are crucial parameters to control. Next to changing the structure of the ligand, introducing a confined space as a second coordination sphere around a metal catalyst has recently been shown to be a viable method to induce new selectivity and activity in transition metal catalysis. In this review we focus on supramolecular strategies to encapsulate transition metal complexes with the aim of controlling the selectivity via the second coordination sphere. As we will discuss, catalyst confinement can result in selective processes that are impossible or difficult to achieve by traditional methods. We will describe the template-ligand approach as well as the host-guest approach to arrive at such supramolecular systems and discuss how the performance of the catalyst is enhanced by confining it in a molecular container.

  7. Control wetting state transition by micro-rod geometry

    NASA Astrophysics Data System (ADS)

    He, Yang; Jiang, Chengyu; Wang, Shengkun; Yin, Hengxu; Yuan, Weizheng

    2013-11-01

    Understanding the effect of micro-structure geometry on wetting state transition is important to design and control surface wettability. Micro-rod model was proposed and the relationship between micro-rod geometry and wetting state was investigated in the paper taking into account only the surface roughness and neglecting the chemistry interaction. Micro-rods with different geometric parameters were fabricated using micro-fabrication technology. Their contact angles were measured and compared with theoretical ones. The experimental results indicated that increasing the height and decreasing the space of micro-rod may result in Cassie wetting state, while decreasing the height and increasing the space may result in Wenzel wetting state. A suspended wetting state model due to scallops was proposed. The wetting state transition was interpreted by intruding height, de-pinning and sag mechanism. It may offer a facile way to control the surface wetting state transition by changing the geometry of micro-rod.

  8. Energy management during the space shuttle transition.

    NASA Technical Reports Server (NTRS)

    Stengel, R. F.

    1972-01-01

    An approach to calculating optimal, gliding flight paths of the type associated with the space shuttle's transition from entry to cruising flight is presented. Kinetic energy and total energy (per unit weight) replace velocity and time in the dynamic equations, reducing the dimension and complexity of the problem. The capability for treating integral and terminal penalties (as well as Mach number effects) is retained in the numerical optimization; hence, stability and control boundaries can be observed as trajectories to the desired final energy, flight path angle, and range are determined. Numerical results show that the 'jump' to the 'front-side of the L/D curve' need not be made until the end of the transition and that the dynamic model provides a conservative range estimate. Alternatives for real-time trajectory control are discussed.

  9. Energy management during the space shuttle transition

    NASA Technical Reports Server (NTRS)

    Stengel, R. F.

    1972-01-01

    An approach to calculating optimal, gliding flight paths of the type associated with the space shuttle's transition from entry to cruising flight is presented. Kinetic energy and total energy (per unit weight) replace velocity and time in the dynamic equations, reducing the dimension and complexity of the problem. The capability for treating integral and terminal penalties (as well as Mach number effects) is retained in the numerical optimization; hence, stability and control boundaries can be observed as trajectories to the desired final energy, flight path angle, and range are determined. Numerical results show that the jump to the front-side of the L/D curve need not be made until the end of the transition and that the dynamic model provides a conservative range estimate. Alternatives for real time trajectory control are discussed.

  10. Energy management during the space shuttle transition.

    NASA Technical Reports Server (NTRS)

    Stengel, R. F.

    1972-01-01

    An approach to calculating optimal, gliding flight paths of the type associated with the space shuttle's transition from entry to cruising flight is presented. Kinetic energy and total energy (per unit weight) replace velocity and time in the dynamic equations, reducing the dimension and complexity of the problem. The capability for treating integral and terminal penalties (as well as Mach number effects) is retained in the numerical optimization; hence, stability and control boundaries can be observed as trajectories to the desired final energy, flight path angle, and range are determined. Numerical results show that the 'jump' to the 'front-side of the L/D curve' need not be made until the end of the transition and that the dynamic model provides a conservative range estimate. Alternatives for real-time trajectory control are discussed.

  11. EXPLORING TRANSITIONS OF SPACE PLASMAS OUT OF EQUILIBRIUM

    SciTech Connect

    Livadiotis, G.; McComas, D. J.

    2010-05-01

    Space plasmas from the solar wind to planetary magnetospheres and the outer heliosphere are systems in stationary states out of equilibrium. Empirical kappa distributions, which naturally emerge from Tsallis Statistics, successfully describe these space plasmas. The Tsallis formalism offers a solid statistical foundation and provides a set of proven tools for understanding these distributions, including a consistent definition of temperature-the physical temperature, which characterizes the non-equilibrium stationary states. Here, we develop a measure of the 'thermodynamic distance' of stationary states away from equilibrium. The stationary states are labeled by the value of the entropic q-index, lying in a spectrum from q = 1 (equilibrium) to the maximum value of q, which specifies the furthest possible stationary state from equilibrium. We call this the 'q-frozen state', because as a system approaches this state, it behaves analogously to when its temperature approaches absolute zero. We also introduce a novel isothermal procedure that describes a system's transition into different stationary states by varying the q-index, and show how the variation of temperature can be realized using an 'iso-metastability' procedure, in which the system remains in a fixed stationary state. These innovations allow a generalization of the zeroth law of thermodynamics to cover stationary states out of equilibrium. By expressing the entropy in terms of the q-index, we show the detailed paths by which the transition of stationary states evolves toward equilibrium following the dynamics of a characteristic difference equation along the q-indices. This naturally exhibits certain stationary states out of equilibrium that are frequently observed in space plasmas.

  12. Exploring Transitions of Space Plasmas Out of Equilibrium

    NASA Astrophysics Data System (ADS)

    Livadiotis, G.; McComas, D. J.

    2010-05-01

    Space plasmas from the solar wind to planetary magnetospheres and the outer heliosphere are systems in stationary states out of equilibrium. Empirical kappa distributions, which naturally emerge from Tsallis Statistics, successfully describe these space plasmas. The Tsallis formalism offers a solid statistical foundation and provides a set of proven tools for understanding these distributions, including a consistent definition of temperature—the physical temperature, which characterizes the non-equilibrium stationary states. Here, we develop a measure of the "thermodynamic distance" of stationary states away from equilibrium. The stationary states are labeled by the value of the entropic q-index, lying in a spectrum from q = 1 (equilibrium) to the maximum value of q, which specifies the furthest possible stationary state from equilibrium. We call this the "q-frozen state," because as a system approaches this state, it behaves analogously to when its temperature approaches absolute zero. We also introduce a novel isothermal procedure that describes a system's transition into different stationary states by varying the q-index, and show how the variation of temperature can be realized using an "iso-metastability" procedure, in which the system remains in a fixed stationary state. These innovations allow a generalization of the zeroth law of thermodynamics to cover stationary states out of equilibrium. By expressing the entropy in terms of the q-index, we show the detailed paths by which the transition of stationary states evolves toward equilibrium following the dynamics of a characteristic difference equation along the q-indices. This naturally exhibits certain stationary states out of equilibrium that are frequently observed in space plasmas.

  13. Transitioning NASA Space Operations to Commercial Services

    NASA Technical Reports Server (NTRS)

    Gilbert, Charlene E.

    1998-01-01

    Major considerations associated with "Transitioning NASA Space Operations to Commercial Services" are presented in viewgraph form. Specific topics include: 1) Government use of commercial frequencies vs. commercial use of commercial frequencies for government use; 2) Commercial use of government frequencies; 3) Government vs commercial: Access techniques, data formats, and modulation and coding; 4) Government need for multiple sources: backup and competition; 5) Government in perceived competition with commercial service providers if TDRSS is used for commercial purposes; and 6) Coordination required among plans for CSOC, NSCP, and satellite industry.

  14. Quantum phase transition induced by real-space topology

    NASA Astrophysics Data System (ADS)

    Li, C.; Zhang, G.; Lin, S.; Song, Z.

    2016-12-01

    A quantum phase transition (QPT), including both topological and symmetry breaking types, is usually induced by the change of global parameters, such as external fields or global coupling constants. In this work, we demonstrate the existence of QPT induced by the real-space topology of the system. We investigate the groundstate properties of the tight-binding model on a honeycomb lattice with the torus geometry based on exact results. It is shown that the ground state experiences a second-order QPT, exhibiting the scaling behavior, when the torus switches to a tube, which reveals the connection between quantum phase and the real-space topology of the system.

  15. Quantum phase transition induced by real-space topology

    PubMed Central

    Li, C.; Zhang, G.; Lin, S.; Song, Z.

    2016-01-01

    A quantum phase transition (QPT), including both topological and symmetry breaking types, is usually induced by the change of global parameters, such as external fields or global coupling constants. In this work, we demonstrate the existence of QPT induced by the real-space topology of the system. We investigate the groundstate properties of the tight-binding model on a honeycomb lattice with the torus geometry based on exact results. It is shown that the ground state experiences a second-order QPT, exhibiting the scaling behavior, when the torus switches to a tube, which reveals the connection between quantum phase and the real-space topology of the system. PMID:28004736

  16. Gravitational phase transitions with an exclusion constraint in position space

    NASA Astrophysics Data System (ADS)

    Chavanis, Pierre-Henri

    2014-01-01

    We discuss the statistical mechanics of a system of self-gravitating particles with an exclusion constraint in position space in a space of dimension d. The exclusion constraint puts an upper bound on the density of the system and can stabilize it against gravitational collapse. We plot the caloric curves giving the temperature as a function of the energy and investigate the nature of phase transitions as a function of the size of the system and of the dimension of space in both microcanonical and canonical ensembles. We consider stable and metastable states and emphasize the importance of the latter for systems with long-range interactions. For d ≤ 2, there is no phase transition. For d > 2, phase transitions can take place between a "gaseous" phase unaffected by the exclusion constraint and a "condensed" phase dominated by this constraint. The condensed configurations have a core-halo structure made of a "rocky core" surrounded by an "atmosphere", similar to a giant gaseous planet. For large systems there exist microcanonical and canonical first order phase transitions. For intermediate systems, only canonical first order phase transitions are present. For small systems there is no phase transition at all. As a result, the phase diagram exhibits two critical points, one in each ensemble. There also exist a region of negative specific heats and a situation of ensemble inequivalence for sufficiently large systems. We show that a statistical equilibrium state exists for any values of energy and temperature in any dimension of space. This differs from the case of the self-gravitating Fermi gas for which there is no statistical equilibrium state at low energies and low temperatures when d ≥ 4. By a proper interpretation of the parameters, our results have application for the chemotaxis of bacterial populations in biology described by a generalized Keller-Segel model including an exclusion constraint in position space. They also describe colloids at a fluid

  17. Longitudinal space charge effects near transition

    SciTech Connect

    Pozdeyev,E.; Rodriguez, J.A.; Marti, F.; York, R.C.

    2009-05-04

    Experimental and numerical studies of the longitudinal beam dynamics in the Small Isochronous Ring (SIR) at Michigan State University revealed a fast, space-charge driven instability that did not fit the model of the negative mass instability. This paper proposes a simple analytical model explaining these results. Also, the paper compares the model to result s of experimental and numerical studies of the longitudinal beam dynamics in SIR.

  18. Enzymatic transition states and dynamic motion in barrier crossing

    PubMed Central

    Schwartz, Steven D.; Schramm, Vern L.

    2010-01-01

    What are the atomic motions at enzymatic catalytic sites on the timescale of chemical change? Combined experimental and computational chemistry approaches take advantage of transition-state analogs to reveal dynamic motions linked to transition-state formation. QM/MM transition path sampling from reactive complexes provides both temporal and dynamic information for barrier crossing. Fast (femtosecond to picosecond) dynamic motions provide essential links to enzymatic barrier crossing by local or promoting-mode dynamic searches through bond-vibrational space. Transition-state lifetimes are within the femtosecond timescales of bond vibrations and show no manifestations of stabilized, equilibrated complexes. The slow binding and protein conformational changes (microsecond to millisecond) also required for catalysis are temporally decoupled from the fast dynamic motions forming the transition state. According to this view of enzymatic catalysis, transition states are formed by fast, coincident dynamic excursions of catalytic site elements, while the binding of transition-state analogs is the conversion of the dynamic excursions to equilibrated states. PMID:19620996

  19. Optimal guidance for the space shuttle transition.

    NASA Technical Reports Server (NTRS)

    Stengel, R. F.

    1972-01-01

    A guidance method for the space shuttle's transition from hypersonic entry to subsonic cruising flight is presented. The method evolves from a numerical trajectory optimization technique in which kinetic energy and total energy (per unit weight) replace velocity and time in the dynamic equations. This allows the open end-time problem to be transformed to one of fixed terminal energy. In its ultimate form, 'E-Guidance' obtains energy balance (including dynamic-pressure-rate damping) and path length control by angle-of-attack modulation and cross-range control by roll angle modulation. The guidance functions also form the basis for a pilot display of instantaneous maneuver limits and destination. Numerical results illustrate the E-Guidance concept and the optimal trajectories on which it is based.

  20. Optimal guidance for the space shuttle transition

    NASA Technical Reports Server (NTRS)

    Stengel, R. F.

    1974-01-01

    A guidance method for the space shuttle's transition from hypersonic entry to subsonic cruising flight is presented. The method evolves from a numerical trajectory optimization technique in which kinetic energy and total energy (per unit weight) replace velocity and time in the dynamic equations. This allows the open end-time problem to be transformed to one of fixed terminal energy. In its ultimate form, E-Guidance obtains energy balance (including dynamic-pressure-rate damping) and path length control by angle-of-attack modulation and cross-range control by roll angle modulation. The guidance functions also form the basis for a pilot display of instantaneous maneuver limits and destination. Numerical results illustrate the E-Guidance concept and the optimal trajectories on which it is based.

  1. Optimal guidance for the space shuttle transition

    NASA Technical Reports Server (NTRS)

    Stengel, R. F.

    1972-01-01

    A guidance method for the space shuttle's transition from hypersonic entry to subsonic cruising flight is presented. The method evolves from a numerical trajectory optimization technique in which kinetic energy and total energy (per unit weight) replace velocity and time in the dynamic equations. This allows the open end-time problem to be transformed to one of fixed terminal energy. In its ultimate form, E-Guidance obtains energy balance (including dynamic-pressure-rate damping) and path length control by angle-of-attack modulation and cross-range control by roll angle modulation. The guidance functions also form the basis for a pilot display of instantaneous maneuver limits and destination. Numerical results illustrate the E-Guidance concept and the optimal trajectories on which it is based.

  2. Challenges for Transitioning Science Research to Space Weather Applications

    NASA Technical Reports Server (NTRS)

    Spann, James

    2013-01-01

    Effectively transitioning science knowledge to useful applications relevant to space weather has become important. The effort to transition scientific knowledge to a useful application is not a research nor is it operations, but an activity that connects two. Successful transitioning must be an intentional effort with a clear goal and measureable outcome. This talk will present proven methodologies that have been demonstrated to be effective, and how in the current environment those can be applied to space weather transition efforts.

  3. Wetting transition on patterned surfaces: transition states and energy barriers.

    PubMed

    Ren, Weiqing

    2014-03-18

    We study the wetting transition on microstructured hydrophobic surfaces. We use the string method [J. Chem. Phys. 2007, 126, 164103; J. Chem. Phys. 2013, 138, 134105] to accurately compute the transition states, the energy barriers, and the minimum energy paths for the wetting transition from the Cassie-Baxter state to the Wenzel state. Numerical results are obtained for the wetting of a hydrophobic surface textured with a square lattice of pillars. It is found that the wetting of the solid substrate occurs via infiltration of the liquid in a single groove, followed by lateral propagation of the liquid front. The propagation of the liquid front proceeds in a stepwise manner, and a zipping mechanism is observed during the infiltration of each layer. The minimum energy path for the wetting transition goes through a sequence of intermediate metastable states, whose wetted areas reflect the microstructure of the patterned surface. We also study the dependence of the energy barrier on the drop size and the gap between the pillars.

  4. Operationalizing resilience using state and transition models

    USDA-ARS?s Scientific Manuscript database

    In management, restoration, and policy contexts, the notion of resilience can be confusing. Systematic development of conceptual models of ecological state change (state transition models; STMs) can help overcome semantic confusion and promote a mechanistic understanding of resilience. Drawing on ex...

  5. The Aromaticity of Pericyclic Reaction Transition States

    ERIC Educational Resources Information Center

    Rzepa, Henry S.

    2007-01-01

    An approach is presented that starts from two fundamental concepts in organic chemistry, chirality and aromaticity, and combines them into a simple rule for stating selection rules for pericyclic reactions in terms of achiral Huckel-aromatic and chiral Mobius-aromatic transition states. This is illustrated using an example that leads to apparent…

  6. Theory on Superconducting Transition from Pseudogap State

    NASA Astrophysics Data System (ADS)

    Yanase, Youichi; Jujo, Takanobu; Yamada, Kosaku

    2000-11-01

    The anomalous properties of High-T c cuprates are investigated both in the normal state and in the superconducting state. In particular, we pay attention to the pseudogap in the normal state and the phase transition from the pseudogap state to the superconducting state. The pseudogap phenomena observed in cuprates are naturally understood as a precursor of the strong coupling superconductivity. We have previously shown by using the self-consistent T-matrix calculation that the pseudogap is a result of the strong superconducting fluctuations which are accompanied by the strong coupling superconductivity in quasi-two dimensional systems [J. Phys. Soc. Jpn. 68 (1999) 2999]. We extend the scenario to the superconducting state. The close relation between the pseudogap state and the superconducting state is pointed out. Once the superconducting phase transition occurs, the superconducting order parameter rapidly grows rather than the result of BCS theory. With the rapid growth of the order parameter, the gap structure becomes sharp, while it is remarkably broad in the pseudogap state. The characteristic energy scale of the gap does not change. These results well explain the phase transition observed in the spectroscopic measurements. Further, we calculate the magnetic and transport properties which show the pseudogap phenomena. The comprehensive understanding of the NMR, the neutron scattering, the optical conductivity and the London penetration depth is obtained both in the pseudogap state and in the superconducting state.

  7. Transition state ensemble optimization for reactions of arbitrary complexity

    NASA Astrophysics Data System (ADS)

    Zinovjev, Kirill; Tuñón, Iñaki

    2015-10-01

    In the present work, we use Variational Transition State Theory (VTST) to develop a practical method for transition state ensemble optimization by looking for an optimal hyperplanar dividing surface in a space of meaningful trial collective variables. These might be interatomic distances, angles, electrostatic potentials, etc. Restrained molecular dynamics simulations are used to obtain on-the-fly estimates of ensemble averages that guide the variations of the hyperplane maximizing the transmission coefficient. A central result of our work is an expression that quantitatively estimates the importance of the coordinates used for the localization of the transition state ensemble. Starting from an arbitrarily large set of trial coordinates, one can distinguish those that are indeed essential for the advance of the reaction. This facilitates the use of VTST as a practical theory to study reaction mechanisms of complex processes. The technique was applied to the reaction catalyzed by an isochorismate pyruvate lyase. This reaction involves two simultaneous chemical steps and has a shallow transition state region, making it challenging to define a good reaction coordinate. Nevertheless, the hyperplanar transition state optimized in the space of 18 geometrical coordinates provides a transmission coefficient of 0.8 and a committor histogram well-peaked about 0.5, proving the strength of the method. We have also tested the approach with the study of the NaCl dissociation in aqueous solution, a stringest test for a method based on transition state theory. We were able to find essential degrees of freedom consistent with the previous studies and to improve the transmission coefficient with respect to the value obtained using solely the NaCl distance as the reaction coordinate.

  8. Experimental Evidence for a Structural-Dynamical Transition in Trajectory Space

    NASA Astrophysics Data System (ADS)

    Pinchaipat, Rattachai; Campo, Matteo; Turci, Francesco; Hallett, James E.; Speck, Thomas; Royall, C. Patrick

    2017-07-01

    Among the key insights into the glass transition has been the identification of a nonequilibrium phase transition in trajectory space which reveals phase coexistence between the normal supercooled liquid (active phase) and a glassy state (inactive phase). Here, we present evidence that such a transition occurs in experiments. In colloidal hard spheres, we find a non-Gaussian distribution of trajectories leaning towards those rich in locally favored structures (LFSs), associated with the emergence of slow dynamics. This we interpret as evidence for a nonequilibrium transition to an inactive LFS-rich phase. Reweighting trajectories reveals a first-order phase transition in trajectory space between a normal liquid and a LFS-rich phase. We also find evidence for a purely dynamical transition in trajectory space.

  9. Cassini State Transitions with a Fossil Figure

    NASA Astrophysics Data System (ADS)

    Matsuyama, Isamu; Tuttle Keane, James

    2016-10-01

    The Moon has experienced large obliquity variations during Cassini state transitions which greatly impact tidal heating, and the long-term stability of polar volatiles. It has been known for centuries that the lunar rotational and tidal bulges are much larger than expected. The South Pole-Aitken basin can explain a large fraction of the excess deformation. Accounting for the contribution of this basin (and other large basins), the remaining excess deformation arises due to a fossil figure established when the Moon orbited much closer to Earth than it does today. Previous studies assume that the present, excess deformation is entirely preserved throughout Cassini state transitions. This ignores basin contributions to the excess deformation, and requires an interior with infinite rigidity. We consider Cassini state transition models that take into account basin contributions to the excess deformation, and the effect of finite rigidity on the fossil figure.

  10. Successfully Transitioning Science Research to Space Weather Applications

    NASA Technical Reports Server (NTRS)

    Spann, James

    2012-01-01

    The awareness of potentially significant impacts of space weather on spaceand ground ]based technological systems has generated a strong desire in many sectors of government and industry to effectively transform knowledge and understanding of the variable space environment into useful tools and applications for use by those entities responsible for systems that may be vulnerable to space weather impacts. Essentially, effectively transitioning science knowledge to useful applications relevant to space weather has become important. This talk will present proven methodologies that have been demonstrated to be effective, and how in the current environment those can be applied to space weather transition efforts.

  11. Transition state for protein-DNA recognition.

    PubMed

    Ferreiro, Diego U; Sánchez, Ignacio E; de Prat Gay, Gonzalo

    2008-08-05

    We describe the formation of protein-DNA contacts in the two-state route for DNA sequence recognition by a transcriptional regulator. Surprisingly, direct sequence readout establishes in the transition state and constitutes the bottleneck of complex formation. Although a few nonspecific ionic interactions are formed at this early stage, they mainly play a stabilizing role in the final consolidated complex. The interface is fairly plastic in the transition state, likely because of a high level of hydration. The overall picture of this two-state route largely agrees with a smooth energy landscape for binding that speeds up DNA recognition. This "direct" two-state route differs from the parallel multistep pathway described for this system, which involves nonspecific contacts and at least two intermediate species that must involve substantial conformational rearrangement in either or both macromolecules.

  12. United States Space Explorations 1958

    NASA Technical Reports Server (NTRS)

    1962-01-01

    United States Space Explorations 1958. The film describes preparation and launch of five satellites and two space probes during 1958. On January 31, a Jupiter vehicle launched Explorer I into space. Data from this satellite was used to identify the van Allen radiation belts. On March 17, a Vanguard I rocket launched an Earth satellite with solar batteries. Data from the mission was used to determine that the Earth is slightly pear-shaped. On March 26, Explorer III was launched to further study the van Allen belts, micrometeoroid impacts, and internal and external temperatures. Explorer IV, launched on July 26, was intended to study radiation and temperature data. A lunar probe, ABLE I, was intended to measure radiation, magnetic fields of Earth and the Moon, density of micrometeoric matter, and internal temperatures. A four-stage rocket was used in the launch. However, a turbo-pump failed and the liquid oxygen pump stopped, resulting in a failed mission. On October 10, Pioneer I was launched by an ABLE vehicle. First and second stage velocity was less than desired and the probe did not leave Earth orbit. Attempts to attain escape velocity were unsuccessful. On December, a Jupiter boost vehicle was used to launch Juno II, with Pioneer III as the payload. Escape velocity was reached and Pioneer III left Earth's atmosphere. Failed launches, such as those of Vanguard boost vehicles and several Explorer satellites, also added to scientific knowledge. [Entire movie available on DVD from CASI as Doc ID 20070030963. Contact help@sti.nasa.gov

  13. Visualizing Cell State Transition Using Raman Spectroscopy

    PubMed Central

    Ichimura, Taro; Chiu, Liang-da; Fujita, Katsumasa; Kawata, Satoshi; Watanabe, Tomonobu M.; Yanagida, Toshio; Fujita, Hideaki

    2014-01-01

    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. PMID:24409302

  14. Entanglement transitions in random definite particle states

    SciTech Connect

    Vijayaraghavan, Vikram S.; Bhosale, Udaysinh T.; Lakshminarayan, Arul

    2011-09-15

    Entanglements within qubits are studied for the subspace of definite particle states or definite number of up spins. A transition from an algebraic decay of entanglement within two qubits with the total number N of qubits to an exponential one when the number of particles is increased from two to three is studied in detail. In particular the probability that the concurrence is nonzero is calculated using statistical methods and is shown to agree with numerical simulations. Further entanglement within a block of m qubits is studied using the log-negativity measure, which indicates that a transition from algebraic to exponential decay occurs when the number of particles exceeds m. Several algebraic exponents for the decay of the log negativity are analytically calculated. The transition is shown to be possibly connected to the changes in the density of states of the reduced density matrix, which has a divergence at the zero eigenvalue when the entanglement decays algebraically.

  15. Adaptive single replica multiple state transition interface sampling

    NASA Astrophysics Data System (ADS)

    Du, Wei-Na; Bolhuis, Peter G.

    2013-07-01

    The multiple state transition path sampling method allows sampling of rare transitions between many metastable states, but has the drawback that switching between qualitatively different pathways is difficult. Combination with replica exchange transition interface sampling can in principle alleviate this problem, but requires a large number of simultaneous replicas. Here we remove these drawbacks by introducing a single replica sampling algorithm that samples only one interface at a time, while efficiently walking through the entire path space using a Wang-Landau approach or, alternatively, a fixed bias. We illustrate the method on several model systems: a particle diffusing in a simple 2D potential, isomerization in a small Lennard Jones cluster, and isomerization of the alanine dipeptide in explicit water.

  16. Transition state theory for enzyme kinetics.

    PubMed

    Truhlar, Donald G

    2015-09-15

    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. Copyright © 2015 Elsevier Inc. All rights reserved.

  17. Transition state theory for enzyme kinetics

    PubMed Central

    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

  18. Reversible State Transition in Nanoconfined Aqueous Solutions

    NASA Astrophysics Data System (ADS)

    Zhao, Liang; Wang, Chunlei; Liu, Jian; Wen, Binghai; Tu, Yusong; Wang, Zuowei; Fang, Haiping

    2014-02-01

    Using molecular dynamics simulations, we find a reversible transition between the dispersion and aggregation states of solute molecules in aqueous solutions confined in nanoscale geometry, which is not observed in macroscopic systems. The nanoscale confinement also leads to a significant increase of the critical aggregation concentration (CAC). A theoretical model based on Gibbs free energy calculation is developed to describe the simulation results. It indicates that the reversible state transition is attributed to the low free energy barrier (of order kBT) in between two energy minima corresponding to the dispersion and aggregation states, and the enhancement of the CAC results from the fact that at lower concentrations the number of solute molecules is not large enough to allow the formation of a stable cluster in the confined systems.

  19. A Model of Mental State Transition Network

    NASA Astrophysics Data System (ADS)

    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.

  20. Entangled states and superradiant phase transitions

    SciTech Connect

    Aparicio Alcalde, M.; Cardenas, A. H.; Svaiter, N. F.; Bezerra, V. B.

    2010-03-15

    The full Dicke model is composed of a single bosonic mode and an ensemble of N identical two-level atoms. In the model, the coupling between the bosonic mode and the atoms generates resonant and nonresonant processes. We also consider a dipole-dipole interaction between the atoms, which is able to generate entangled states in the atomic system. By assuming thermal equilibrium with a reservoir at temperature {beta}{sup -1}, the transition from fluorescent to superradiant phase and the quantum phase transition are investigated. It is shown that the critical behavior of the full Dicke model is not modified by the introduction of the dipole-dipole interaction.

  1. See Your State From Space!

    USGS Publications Warehouse

    ,

    2008-01-01

    Each of the 50 States in the United States is beautiful in its own way. That beauty can be seen from a unique perspective using satellite images taken from high above the Earth. These State images were created from multiple satellite images stitched together into one seamless image for each State. Names of major cities, administrative boundaries, and State flags have been added.

  2. Transition to the space shuttle operations era

    NASA Technical Reports Server (NTRS)

    1985-01-01

    The tasks involved in the Space Shuttle Development Program are discussed. The ten major characteristics of an operational Shuttle are described, as well as the changes occurring in Shuttle processing, on-line operations, operations engineering, and support operations. A summary is given of tasks and goals that are being pursued in the effort to create a cost effective and efficient system.

  3. State-transition diagrams for biologists.

    PubMed

    Bersini, Hugues; Klatzmann, David; Six, Adrien; Thomas-Vaslin, Véronique

    2012-01-01

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

  4. Transition State Analog Inhibitors for Esterases.

    DTIC Science & Technology

    1983-06-02

    advanced about 1970, it has led to the synthesis of powerful reversible Inhibitors for a number of enzymes. More recently, transition state analog theory...to inactivate It. Organophosphate anticholinesterases are a classic example; many of the more recent examples allow the enzyme to generate a strong...could be utilized to explore such mechanistic questions. A second more practical goal was to prepare anticholinesterases of novel structure and

  5. State-Transition Diagrams for Biologists

    PubMed Central

    Bersini, Hugues; Klatzmann, David; Six, Adrien; Thomas-Vaslin, Véronique

    2012-01-01

    It is clearly in the tradition of biologists to conceptualize the dynamical evolution of biological systems in terms of state-transitions of biological objects. This paper is mainly concerned with (but obviously not limited too) the immunological branch of biology and shows how the adoption of UML (Unified Modeling Language) state-transition diagrams can ease the modeling, the understanding, the coding, the manipulation or the documentation of population-based immune software model generally defined as a set of ordinary differential equations (ODE), describing the evolution in time of populations of various biological objects. Moreover, that same UML adoption naturally entails a far from negligible representational economy since one graphical item of the diagram might have to be repeated in various places of the mathematical model. First, the main graphical elements of the UML state-transition diagram and how they can be mapped onto a corresponding ODE mathematical model are presented. Then, two already published immune models of thymocyte behavior and time evolution in the thymus, the first one originally conceived as an ODE population-based model whereas the second one as an agent-based one, are refactored and expressed in a state-transition form so as to make them much easier to understand and their respective code easier to access, to modify and run. As an illustrative proof, for any immunologist, it should be possible to understand faithfully enough what the two software models are supposed to reproduce and how they execute with no need to plunge into the Java or Fortran lines. PMID:22844438

  6. Symmetry calculation for molecules and transition states.

    PubMed

    Vandewiele, Nick M; Van de Vijver, Ruben; Van Geem, Kevin M; Reyniers, Marie-Françoise; Marin, Guy B

    2015-01-30

    The symmetry of molecules and transition states of elementary reactions is an essential property with important implications for computational chemistry. The automated identification of symmetry by computers is a very useful tool for many applications, but often relies on the availability of three-dimensional coordinates of the atoms in the molecule and hence becomes less useful when these coordinates are a priori unavailable. This article presents a new algorithm that identifies symmetry of molecules and transition states based on an augmented graph representation of the corresponding structures, in which both topology and the presence of stereocenters are accounted for. The automorphism group order of the graph associated with the molecule or transition state is used as a starting point. A novel concept of label-stereoisomers, that is, stereoisomers that arise after labeling homomorph substituents in the original molecule so that they become distinguishable, is introduced and used to obtain the symmetry number. The algorithm is characterized by its generic nature and avoids the use of heuristic rules that would limit the applicability. The calculated symmetry numbers are in agreement with expected values for a large and diverse set of structures, ranging from asymmetric, small molecules such as fluorochlorobromomethane to highly symmetric structures found in drug discovery assays. The new algorithm opens up new possibilities for the fast screening of the degree of symmetry of large sets of molecules.

  7. Elusive transition state of alcohol dehydrogenase unveiled.

    PubMed

    Roston, Daniel; Kohen, Amnon

    2010-05-25

    For several decades the hydride transfer catalyzed by alcohol dehydrogenase has been difficult to understand. Here we add to the large corpus of anomalous and paradoxical data collected for this reaction by measuring a normal (> 1) 2 degrees kinetic isotope effect (KIE) for the reduction of benzaldehyde. Because the relevant equilibrium effect is inverse (< 1), this KIE eludes the traditional interpretation of 2 degrees KIEs. It does, however, enable the development of a comprehensive model for the "tunneling ready state" (TRS) of the reaction that fits into the general scheme of Marcus-like models of hydrogen tunneling. The TRS is the ensemble of states along the intricate reorganization coordinate, where H tunneling between the donor and acceptor occurs (the crossing point in Marcus theory). It is comparable to the effective transition state implied by ensemble-averaged variational transition state theory. Properties of the TRS are approximated as an average of the individual properties of the donor and acceptor states. The model is consistent with experimental findings that previously appeared contradictory; specifically, it resolves the long-standing ambiguity regarding the location of the TRS (aldehyde-like vs. alcohol-like). The new picture of the TRS for this reaction identifies the principal components of the collective reaction coordinate and the average structure of the saddle point along that coordinate.

  8. PAMELA Space Mission: The Transition Radiation Detector

    NASA Astrophysics Data System (ADS)

    Ambriola, M.; Bellotti, R.; Cafagna, F.; Circella, M.; De Marzo, C.; Giglietto, N.; Marangelli, B.; Mirizzi, N.; Romita, M.; Spinelli, P.

    2003-07-01

    PAMELA telescope is a satellite-b orne magnetic spectrometer built to fulfill the primary scientific objectives of detecting antiparticles (antiprotons and positrons) in the cosmic rays, and to measure spectra of particles in cosmic rays. The PAMELA telescope is currently under integration and is composed of: a silicon tracker housed in a permanent magnet, a time of flight and an anticoincidence system both made of plastic scintillators, a silicon imaging calorimeter, a neutron detector and a Transition Radiation Detector (TRD). The TRD detector is composed of 9 sensitive layers of straw tubes working in proportional mode for a total of 1024 channels. Each layer is interleaved with a radiator plane made of carbon fibers. The TRD detector characteristics will be described along with its performance studied exposing the detector to particle beams of electrons, pions, muons and protons of different momenta at both CERN-PS and CERN-SPS facilities.

  9. Coherent states in the fermionic Fock space

    NASA Astrophysics Data System (ADS)

    Oeckl, Robert

    2015-01-01

    We construct the coherent states in the sense of Gilmore and Perelomov for the fermionic Fock space. Our treatment is from the outset adapted to the infinite-dimensional case. The fermionic Fock space becomes in this way a reproducing kernel Hilbert space of continuous holomorphic functions.

  10. Transitioning research to application in the area of space weather at ESA

    NASA Astrophysics Data System (ADS)

    Hilgers, Alain; Glover, Alexi; Daly, Eamonn; Luntama, Juha-Pekka

    This presentation gives an overview of the past and current ESA space weather research ac-tivities and discusses the approaches used or foreseen for transitioning research products into application. Since its establishment ESA has supported and coordinated space weather re-search through its various programmes. The scientific programme has especially contributed to the investigation of key scientific aspects of space weather phenomena while the technology and research programmes targeted the effects of space environments on space systems. In 1998 ESA has started consultations among member states and performed studies to identify the requirements for a future European wide space weather application programme encompassing monitoring and forecasting services to support and protect the operation of space and ground based systems. As a by-product, structural developments were made including the establish-ment of a network of space weather service prototypes (SWENET). In 2008 the council of ESA decided to initiate a Space Situational Awareness (SSA) programme including space weather as one of the pillars together with space surveillance and near-Earth objects elements. Since the Space Weather element is planned to primarily rely on relevant existing assets it will provide a framework for transitioning several research assets of ESA and its member states to operational components of the overall system. Other paths will be considered for other assets which are not directly relevant to the SSA programme or which are still in a early research stage.

  11. Still states of bistable lattices, compatibility, and phase transition

    NASA Astrophysics Data System (ADS)

    Cherkaev, Andrej; Kouznetsov, Andrei; Panchenko, Alexander

    2010-09-01

    We study a two-dimensional triangular lattice made of bistable rods. Each rod has two equilibrium lengths, and thus its energy has two equal minima. A rod undergoes a phase transition when its elongation exceeds a critical value. The lattice is subject to a homogeneous strain and is periodic with a sufficiently large period. The effective strain of a periodic element is defined. After phase transitions, the lattice rods are in two different states and lattice strain is inhomogeneous, the Cauchy-Born rule is not applicable. We show that the lattice has a number of deformed still states that carry no stresses. These states densely cover a neutral region in the space of entries of effective strains. In this region, the minimal energy of the periodic lattice is asymptotically close to zero. When the period goes to infinity, the effective energy of such lattices has the “flat bottom” which we explicitly describe. The compatibility of the partially transited lattice is studied. We derive compatibility conditions for lattices and demonstrate a family of compatible lattices (strips) that densely covers the flat bottom region. Under an additional assumption of the small difference of two equilibrium lengths, we demonstrate that the still structures continuously vary with the effective strain and prove a linear dependence of the average strain on the concentration of transited rods.

  12. State-Space Formulation for Circuit Analysis

    ERIC Educational Resources Information Center

    Martinez-Marin, T.

    2010-01-01

    This paper presents a new state-space approach for temporal analysis of electrical circuits. The method systematically obtains the state-space formulation of nondegenerate linear networks without using concepts of topology. It employs nodal/mesh systematic analysis to reduce the number of undesired variables. This approach helps students to…

  13. State-Space Formulation for Circuit Analysis

    ERIC Educational Resources Information Center

    Martinez-Marin, T.

    2010-01-01

    This paper presents a new state-space approach for temporal analysis of electrical circuits. The method systematically obtains the state-space formulation of nondegenerate linear networks without using concepts of topology. It employs nodal/mesh systematic analysis to reduce the number of undesired variables. This approach helps students to…

  14. Elusive transition state of alcohol dehydrogenase unveiled

    PubMed Central

    Roston, Daniel; Kohen, Amnon

    2010-01-01

    For several decades the hydride transfer catalyzed by alcohol dehydrogenase has been difficult to understand. Here we add to the large corpus of anomalous and paradoxical data collected for this reaction by measuring a normal (> 1) 2° kinetic isotope effect (KIE) for the reduction of benzaldehyde. Because the relevant equilibrium effect is inverse (< 1), this KIE eludes the traditional interpretation of 2° KIEs. It does, however, enable the development of a comprehensive model for the “tunneling ready state” (TRS) of the reaction that fits into the general scheme of Marcus-like models of hydrogen tunneling. The TRS is the ensemble of states along the intricate reorganization coordinate, where H tunneling between the donor and acceptor occurs (the crossing point in Marcus theory). It is comparable to the effective transition state implied by ensemble-averaged variational transition state theory. Properties of the TRS are approximated as an average of the individual properties of the donor and acceptor states. The model is consistent with experimental findings that previously appeared contradictory; specifically, it resolves the long-standing ambiguity regarding the location of the TRS (aldehyde-like vs. alcohol-like). The new picture of the TRS for this reaction identifies the principal components of the collective reaction coordinate and the average structure of the saddle point along that coordinate. PMID:20457944

  15. Projective loop quantum gravity. I. State space

    NASA Astrophysics Data System (ADS)

    Lanéry, Suzanne; Thiemann, Thomas

    2016-12-01

    Instead of formulating the state space of a quantum field theory over one big Hilbert space, it has been proposed by Kijowski to describe quantum states as projective families of density matrices over a collection of smaller, simpler Hilbert spaces. Beside the physical motivations for this approach, it could help designing a quantum state space holding the states we need. In a latter work by Okolów, the description of a theory of Abelian connections within this framework was developed, an important insight being to use building blocks labeled by combinations of edges and surfaces. The present work generalizes this construction to an arbitrary gauge group G (in particular, G is neither assumed to be Abelian nor compact). This involves refining the definition of the label set, as well as deriving explicit formulas to relate the Hilbert spaces attached to different labels. If the gauge group happens to be compact, we also have at our disposal the well-established Ashtekar-Lewandowski Hilbert space, which is defined as an inductive limit using building blocks labeled by edges only. We then show that the quantum state space presented here can be thought as a natural extension of the space of density matrices over this Hilbert space. In addition, it is manifest from the classical counterparts of both formalisms that the projective approach allows for a more balanced treatment of the holonomy and flux variables, so it might pave the way for the development of more satisfactory coherent states.

  16. Identifying the order of a quantum phase transition by means of Wehrl entropy in phase space.

    PubMed

    Castaños, Octavio; Calixto, Manuel; Pérez-Bernal, Francisco; Romera, Elvira

    2015-11-01

    We propose a method to identify the order of a quantum phase transition by using area measures of the ground state in phase space. We illustrate our proposal by analyzing the well known example of the quantum cusp and four different paradigmatic boson models: Dicke, Lipkin-Meshkov-Glick, interacting boson model, and vibron model.

  17. Identifying the order of a quantum phase transition by means of Wehrl entropy in phase space

    NASA Astrophysics Data System (ADS)

    Castaños, Octavio; Calixto, Manuel; Pérez-Bernal, Francisco; Romera, Elvira

    2015-11-01

    We propose a method to identify the order of a quantum phase transition by using area measures of the ground state in phase space. We illustrate our proposal by analyzing the well known example of the quantum cusp and four different paradigmatic boson models: Dicke, Lipkin-Meshkov-Glick, interacting boson model, and vibron model.

  18. State Transitions in Chlamydomonas reinhardtii. The Role of the Mehler Reaction in State 2-to-State 1 Transition1

    PubMed Central

    Forti, Giorgio; Caldiroli, Giovanni

    2005-01-01

    The light intensity-dependent transition to state 1 of dark-adapted anaerobic state 2 Chlamydomonas reinhardtii cells is stimulated by oxygen and by other electron acceptors for photosystem I, such as oxaloacetate and methylviologen. This suggests that the transition to state 1 requires the oxidation of the intersystem chain by photosystem I photochemistry. On the other hand, the mere oxidation in the dark of the chain—by addition of O2—leads only to a slow and incomplete transition. The light-driven stimulation by O2 of the state 1 transition is saturated at an O2 concentration of 15 to 20 μm, definitely higher than that of respiration. We suggest that this may represent the affinity for oxygen of the Mehler reaction, a conclusion that is confirmed by the observations that mitochondrial respiration is apparently not involved in modulating state 2-to-state 1 transition. The catalysis of the state 2-to-state 1 transition upon illumination of anaerobically adapted algae might represent, therefore, a relevant physiological role of this process in C. reinhardtii. PMID:15591440

  19. The Applied Meteorology Unit: Nineteen Years Successfully Transitioning Research Into Operations for America's Space Program

    NASA Technical Reports Server (NTRS)

    Madura, John T.; Bauman, William H., III; Merceret, Francis J.; Roeder, William P.; Brody, Frank C.; Hagemeyer, Bartlett C.

    2011-01-01

    The Applied Meteorology Unit (AMU) provides technology development and transition services to improve operational weather support to America's space program . The AMU was founded in 1991 and operates under a triagency Memorandum of Understanding (MOU) between the National Aeronautics and Space Administration (NASA), the United States Air Force (USAF) and the National Weather Service (NWS) (Ernst and Merceret, 1995). It is colocated with the 45th Weather Squadron (45WS) at Cape Canaveral Air Force Station (CCAFS) and funded by the Space Shuttle Program . Its primary customers are the 45WS, the Spaceflight Meteorology Group (SMG) operated for NASA by the NWS at the Johnson Space Center (JSC) in Houston, TX, and the NWS forecast office in Melbourne, FL (MLB). The gap between research and operations is well known. All too frequently, the process of transitioning research to operations fails for various reasons. The mission of the AMU is in essence to bridge this gap for America's space program.

  20. United States Space Explorations 1958

    NASA Technical Reports Server (NTRS)

    1962-01-01

    The film describes preparation and launch of five satellites and two space probes during 1958. On January 31, a Jupiter vehicle launched Explorer I into space. Data from this satellite was used to identify the van Allen radiation belts. On March 17, a Vanguard I rocket launched an Earth satellite with solar batteries. Data from the mission was used to determine that the Earth is slightly pear-shaped. On March 26, Explorer III was launched to further study the van Allen belts, micrometeoroid impacts, and internal and external temperatures. Explorer IV, launched on July 26, was intended to study radiation and temperature data. A lunar probe, ABLE I, was intended to measure radiation, magnetic fields of Earth and the Moon, density of micrometeoric matter, and internal temperatures. A four-stage rocket was used in the launch. However, a turbo-pump failed and the liquid oxygen pump stopped, resulting in a failed mission. On October 10, Pioneer I was launched by an ABLE vehicle. First and second stage velocity was less than desired and the probe did not leave Earth orbit. Attempts to attain escape velocity were unsuccessful. On December, a Jupiter boost vehicle was used to launch Juno II, with Pioneer III as the payload. Escape velocity was reached and Pioneer III left Earth's atmosphere. Failed launches, such as those of Vanguard boost vehicles and several Explorer satellites, also added to scientific knowledge.

  1. Contractive Maps in Locally Transitive Relational Metric Spaces

    PubMed Central

    2014-01-01

    Some fixed point results are given for a class of Meir-Keeler contractive maps acting on metric spaces endowed with locally transitive relations. Technical connections with the related statements due to Berzig et al. (2014) are also being discussed. PMID:24737960

  2. Cell Fate Decision as High-Dimensional Critical State Transition

    PubMed Central

    Zhou, Joseph; Castaño, Ivan G.; Leong-Quong, Rebecca Y. Y.; Chang, Hannah; Trachana, Kalliopi; Giuliani, Alessandro; Huang, Sui

    2016-01-01

    Cell fate choice and commitment of multipotent progenitor cells to a differentiated lineage requires broad changes of their gene expression profile. But how progenitor cells overcome the stability of their gene expression configuration (attractor) to exit the attractor in one direction remains elusive. Here we show that commitment of blood progenitor cells to the erythroid or myeloid lineage is preceded by the destabilization of their high-dimensional attractor state, such that differentiating cells undergo a critical state transition. Single-cell resolution analysis of gene expression in populations of differentiating cells affords a new quantitative index for predicting critical transitions in a high-dimensional state space based on decrease of correlation between cells and concomitant increase of correlation between genes as cells approach a tipping point. The detection of “rebellious cells” that enter the fate opposite to the one intended corroborates the model of preceding destabilization of a progenitor attractor. Thus, early warning signals associated with critical transitions can be detected in statistical ensembles of high-dimensional systems, offering a formal theory-based approach for analyzing single-cell molecular profiles that goes beyond current computational pattern recognition, does not require knowledge of specific pathways, and could be used to predict impending major shifts in development and disease. PMID:28027308

  3. Cell Fate Decision as High-Dimensional Critical State Transition.

    PubMed

    Mojtahedi, Mitra; Skupin, Alexander; Zhou, Joseph; Castaño, Ivan G; Leong-Quong, Rebecca Y Y; Chang, Hannah; Trachana, Kalliopi; Giuliani, Alessandro; Huang, Sui

    2016-12-01

    Cell fate choice and commitment of multipotent progenitor cells to a differentiated lineage requires broad changes of their gene expression profile. But how progenitor cells overcome the stability of their gene expression configuration (attractor) to exit the attractor in one direction remains elusive. Here we show that commitment of blood progenitor cells to the erythroid or myeloid lineage is preceded by the destabilization of their high-dimensional attractor state, such that differentiating cells undergo a critical state transition. Single-cell resolution analysis of gene expression in populations of differentiating cells affords a new quantitative index for predicting critical transitions in a high-dimensional state space based on decrease of correlation between cells and concomitant increase of correlation between genes as cells approach a tipping point. The detection of "rebellious cells" that enter the fate opposite to the one intended corroborates the model of preceding destabilization of a progenitor attractor. Thus, early warning signals associated with critical transitions can be detected in statistical ensembles of high-dimensional systems, offering a formal theory-based approach for analyzing single-cell molecular profiles that goes beyond current computational pattern recognition, does not require knowledge of specific pathways, and could be used to predict impending major shifts in development and disease.

  4. Transition State Theory: Variational Formulation, Dynamical Corrections, and Error Estimates

    NASA Astrophysics Data System (ADS)

    vanden-Eijnden, Eric

    2009-03-01

    Transition state theory (TST) is discussed from an original viewpoint: it is shown how to compute exactly the mean frequency of transition between two predefined sets which either partition phase space (as in TST) or are taken to be well separate metastable sets corresponding to long-lived conformation states (as necessary to obtain the actual transition rate constants between these states). Exact and approximate criterions for the optimal TST dividing surface with minimum recrossing rate are derived. Some issues about the definition and meaning of the free energy in the context of TST are also discussed. Finally precise error estimates for the numerical procedure to evaluate the transmission coefficient κS of the TST dividing surface are given, and it shown that the relative error on κS scales as 1/√κS when κS is small. This implies that dynamical corrections to the TST rate constant can be computed efficiently if and only if the TST dividing surface has a transmission coefficient κS which is not too small. In particular the TST dividing surface must be optimized upon (for otherwise κS is generally very small), but this may not be sufficient to make the procedure numerically efficient (because the optimal dividing surface has maximum κS, but this coefficient may still be very small).

  5. Wetting reversal at gelation transition freezes thermodynamically unstable states.

    PubMed

    Hirayama, Shinya; Sano, Masahito

    2013-07-23

    The contact angle of a drop of gelling solution on a flat, solid surface was monitored as the hot solution was allowed to cool. When a solvent with a high cohesive energy and a wettable solid surface was used, a wetting solution turned into a dewetting solid at the gelation transition. The density profiles in gel as probed by confocal Raman microscopy reveal that the adsorption of both gelator and solvent shifts at the transition and the solvent is severely depleted from the interfacial region. Thus, the wetting reversal is accompanied by the interfacial desolvation. As a result of the adsorption shift during the gelation process in progress, a locally concentrated region of the gelator is frozen in space far away from the surface. This is a thermodynamically unstable state but can be realized reproducibly. The profile analysis also shows that the effect of the surface extends out to a few hundred micrometers, 2 orders of magnitude larger than the bulk correlation length.

  6. A Space Crisis. Alaska State Museum.

    ERIC Educational Resources Information Center

    Alaska State Museum, Juneau.

    The 24,000 square foot Alaska State Museum is experiencing a space crisis which hinders its ability to effectively meet present demands. The museum's collection has more than tripled from 5,600 objects 17 years ago to 23,000 objects today. Available storage and exhibition space is filled and only 10% of the collection is on exhibit. The reason for…

  7. Transition From NASA Space Communication Systems to Commerical Communication Products

    NASA Technical Reports Server (NTRS)

    Ghazvinian, Farzad; Lindsey, William C.

    1994-01-01

    Transitioning from twenty-five years of space communication system architecting, engineering and development to creating and marketing of commercial communication system hardware and software products is no simple task for small, high-tech system engineering companies whose major source of revenue has been the U.S. Government. Yet, many small businesses are faced with this onerous and perplexing task. The purpose of this talk/paper is to present one small business (LinCom) approach to taking advantage of the systems engineering expertise and knowledge captured in physical neural networks and simulation software by supporting numerous National Aeronautics and Space Administration (NASA) and the Department of Defense (DoD) projects, e.g., Space Shuttle, TDRSS, Space Station, DCSC, Milstar, etc. The innovative ingredients needed for a systems house to transition to a wireless communication system products house that supports personal communication services and networks (PCS and PCN) development in a global economy will be discussed. Efficient methods for using past government sponsored space system research and development to transition to VLSI communication chip set products will be presented along with notions of how synergy between government and industry can be maintained to benefit both parties.

  8. Human DNMT1 transition state structure.

    PubMed

    Du, Quan; Wang, Zhen; Schramm, Vern L

    2016-03-15

    Human DNA methyltransferase 1 (DNMT1) maintains the epigenetic state of DNA by replicating CpG methylation signatures from parent to daughter strands, producing heritable methylation patterns through cell divisions. The proposed catalytic mechanism of DNMT1 involves nucleophilic attack of Cys(1226) to cytosine (Cyt) C6, methyl transfer from S-adenosyl-l-methionine (SAM) to Cyt C5, and proton abstraction from C5 to form methylated CpG in DNA. Here, we report the subangstrom geometric and electrostatic structure of the major transition state (TS) of the reaction catalyzed by human DNMT1. Experimental kinetic isotope effects were used to guide quantum mechanical calculations to solve the TS structure. Methyl transfer occurs after Cys(1226) attack to Cyt C6, and the methyl transfer step is chemically rate-limiting for DNMT1. Electrostatic potential maps were compared for the TS and ground states, providing the electronic basis for interactions between the protein and reactants at the TS. Understanding the TS of DNMT1 demonstrates the possibility of using similar analysis to gain subangstrom geometric insight into the complex reactions of epigenetic modifications.

  9. Human DNMT1 transition state structure

    PubMed Central

    Du, Quan; Wang, Zhen; Schramm, Vern L.

    2016-01-01

    Human DNA methyltransferase 1 (DNMT1) maintains the epigenetic state of DNA by replicating CpG methylation signatures from parent to daughter strands, producing heritable methylation patterns through cell divisions. The proposed catalytic mechanism of DNMT1 involves nucleophilic attack of Cys1226 to cytosine (Cyt) C6, methyl transfer from S-adenosyl-l-methionine (SAM) to Cyt C5, and proton abstraction from C5 to form methylated CpG in DNA. Here, we report the subangstrom geometric and electrostatic structure of the major transition state (TS) of the reaction catalyzed by human DNMT1. Experimental kinetic isotope effects were used to guide quantum mechanical calculations to solve the TS structure. Methyl transfer occurs after Cys1226 attack to Cyt C6, and the methyl transfer step is chemically rate-limiting for DNMT1. Electrostatic potential maps were compared for the TS and ground states, providing the electronic basis for interactions between the protein and reactants at the TS. Understanding the TS of DNMT1 demonstrates the possibility of using similar analysis to gain subangstrom geometric insight into the complex reactions of epigenetic modifications. PMID:26929335

  10. State space forecasting and noise reduction

    SciTech Connect

    Eubank, S.; Casdagli, M.; Farmer, J.D.; Gibson, J.

    1990-01-01

    We discuss the effects of nonlinearity and noise on the problem of finding states and dynamics. We point out problems which arise in the construction of state space models for scalar time series. We describe solutions for the case when error due to noise dominates parameter estimation error and outline a framework for the general case.

  11. Transition state theory: Variational formulation, dynamical corrections, and error estimates

    NASA Astrophysics Data System (ADS)

    Vanden-Eijnden, Eric; Tal, Fabio A.

    2005-11-01

    Transition state theory (TST) is revisited, as well as evolutions upon TST such as variational TST in which the TST dividing surface is optimized so as to minimize the rate of recrossing through this surface and methods which aim at computing dynamical corrections to the TST transition rate constant. The theory is discussed from an original viewpoint. It is shown how to compute exactly the mean frequency of transition between two predefined sets which either partition phase space (as in TST) or are taken to be well-separated metastable sets corresponding to long-lived conformation states (as necessary to obtain the actual transition rate constants between these states). Exact and approximate criterions for the optimal TST dividing surface with minimum recrossing rate are derived. Some issues about the definition and meaning of the free energy in the context of TST are also discussed. Finally precise error estimates for the numerical procedure to evaluate the transmission coefficient κS of the TST dividing surface are given, and it is shown that the relative error on κS scales as 1/√κS when κS is small. This implies that dynamical corrections to the TST rate constant can be computed efficiently if and only if the TST dividing surface has a transmission coefficient κS which is not too small. In particular, the TST dividing surface must be optimized upon (for otherwise κS is generally very small), but this may not be sufficient to make the procedure numerically efficient (because the optimal dividing surface has maximum κS, but this coefficient may still be very small).

  12. International Space Station: Transitional Platform for Moon and Mars

    NASA Technical Reports Server (NTRS)

    Greeniesen, Michael C.

    2006-01-01

    Humans on the path to Mars are employing the Space Station to better understand the Life Sciences issues during long duration space flight. In this phase the problems, for example, of bone loss, skeletal muscle atrophy and radiation will be prioritized for countermeasure development. This presentation will feature NASA's critical path to the Moon and Mars as the initial blueprint for addressing these Human Life Sciences challenges necessary to accomplish a successful Mars transit, surface exploration and return to Earth. A Moon base will be the test bed for resolving the engineering obstacles for later establishment of the Mars Crew Habitat. Current engineering concept scenarios for Moon and Mars bases plus Mars transit vehicles will receive the final focus.

  13. International Space Station: Transitional Platform for Moon and Mars

    NASA Technical Reports Server (NTRS)

    Greeniesen, Michael C.

    2006-01-01

    Humans on the path to Mars are employing the Space Station to better understand the Life Sciences issues during long duration space flight. In this phase the problems, for example, of bone loss, skeletal muscle atrophy and radiation will be prioritized for countermeasure development. This presentation will feature NASA's critical path to the Moon and Mars as the initial blueprint for addressing these Human Life Sciences challenges necessary to accomplish a successful Mars transit, surface exploration and return to Earth. A Moon base will be the test bed for resolving the engineering obstacles for later establishment of the Mars Crew Habitat. Current engineering concept scenarios for Moon and Mars bases plus Mars transit vehicles will receive the final focus.

  14. Transit Imaging and Spectroscopy with the James Webb Space Telescope

    NASA Technical Reports Server (NTRS)

    Clampin, Mark

    2008-01-01

    The James Webb Space Telescope (JWST) is a large aperture (6.5 meter), cryogenic space telescope with a suite of near and mid-infrared instruments covering the wavelength range of 0.6 microns to 28 microns. JWST's primary science goal is to detect and characterize the first galaxies. It will also study the assembly of galaxies, star formation, and the formation of evolution of planetary systems. Recent progress in hardware development for the observatory will be presented, including a discussion of the status of JWST's optical system and Beryllium mirror fabrication, progress with sunshield prototypes, and recent changes in the integration and test configuration. We also review the expected scientific performance of the observatory for observations of exosolar planets by means of transit imaging and spectroscopy. We will review the capabilities of each science instrument, and discuss the performance of each mode, with reference to current transiting systems.

  15. Parameter and state estimator for state space models.

    PubMed

    Ding, Ruifeng; Zhuang, Linfan

    2014-01-01

    This paper proposes a parameter and state estimator for canonical state space systems from measured input-output data. The key is to solve the system state from the state equation and to substitute it into the output equation, eliminating the state variables, and the resulting equation contains only the system inputs and outputs, and to derive a least squares parameter identification algorithm. Furthermore, the system states are computed from the estimated parameters and the input-output data. Convergence analysis using the martingale convergence theorem indicates that the parameter estimates converge to their true values. Finally, an illustrative example is provided to show that the proposed algorithm is effective.

  16. Transitioning Space Weather Models Into Operations: The Basic Building Blocks

    NASA Astrophysics Data System (ADS)

    Araujo-Pradere, Eduardo A.

    2009-10-01

    New and improved space weather models that provide real-time or near-real time operational awareness to the long list of customers that the NOAA Space Weather Prediction Center (SWPC) serves are critically needed. Recognizing this, SWPC recently established a Developmental Testbed Center (DTC [see Kumar, 2009]) at which models will be vetted for operational use. What characteristics should models have if they are to survive this transition? The difficulties around the implementation of real-time models are many. From the stability of the data input (frequently coming from third parties) to the elevated information technology (IT) security atmosphere present everywhere, scientists and developers are confronting a series of challenges in the implementation of their models. Quinn et al. [2009] noted that “the transition challenges are numerous and require ongoing interaction between model developers and users.” However, the 2006 Report of the Assessment Committee for the National Space Weather Program (NSWP; see http://www.nswp.gov/nswp_acreport0706.pdf) found that “there is an absence of suitable connection[s] for ‘academia-to-operations’ knowledge transfer and for the transition of research to operations in general.”

  17. Estimation of State Transition Probabilities: A Neural Network Model

    NASA Astrophysics Data System (ADS)

    Saito, Hiroshi; Takiyama, Ken; Okada, Masato

    2015-12-01

    Humans and animals can predict future states on the basis of acquired knowledge. This prediction of the state transition is important for choosing the best action, and the prediction is only possible if the state transition probability has already been learned. However, how our brains learn the state transition probability is unknown. Here, we propose a simple algorithm for estimating the state transition probability by utilizing the state prediction error. We analytically and numerically confirmed that our algorithm is able to learn the probability completely with an appropriate learning rate. Furthermore, our learning rule reproduced experimentally reported psychometric functions and neural activities in the lateral intraparietal area in a decision-making task. Thus, our algorithm might describe the manner in which our brains learn state transition probabilities and predict future states.

  18. How Accurate Are Transition States from Simulations of Enzymatic Reactions?

    PubMed Central

    2015-01-01

    The rate expression of traditional transition state theory (TST) assumes no recrossing of the transition state (TS) and thermal quasi-equilibrium between the ground state and the TS. Currently, it is not well understood to what extent these assumptions influence the nature of the activated complex obtained in traditional TST-based simulations of processes in the condensed phase in general and in enzymes in particular. Here we scrutinize these assumptions by characterizing the TSs for hydride transfer catalyzed by the enzyme Escherichia coli dihydrofolate reductase obtained using various simulation approaches. Specifically, we compare the TSs obtained with common TST-based methods and a dynamics-based method. Using a recently developed accurate hybrid quantum mechanics/molecular mechanics potential, we find that the TST-based and dynamics-based methods give considerably different TS ensembles. This discrepancy, which could be due equilibrium solvation effects and the nature of the reaction coordinate employed and its motion, raises major questions about how to interpret the TSs determined by common simulation methods. We conclude that further investigation is needed to characterize the impact of various TST assumptions on the TS phase-space ensemble and on the reaction kinetics. PMID:24860275

  19. Characterising a configuration interaction excited state using natural transition geminals

    NASA Astrophysics Data System (ADS)

    Coe, J. P.; Paterson, M. J.

    2014-03-01

    We introduce natural transition geminals as a means to qualitatively understand a transition where double excitations are important. The first two A1 singlet states of the CH cation are used as an initial example. We calculate these states with configuration interaction singles and state-averaged Monte Carlo configuration interaction (SA-MCCI). For each method, we compare the important natural transition geminals with the dominant natural transition orbitals. We then compare SA-MCCI and full configuration interaction with regards to the natural transition geminals using the beryllium atom. We compare using the natural transition geminals with analysing the important configurations in the CI expansion to give the dominant transition for the beryllium atom and the carbon dimer. Finally, we calculate the natural transition geminals for two electronic excitations of formamide.

  20. Coherent states in projected Hilbert spaces

    NASA Astrophysics Data System (ADS)

    Drummond, P. D.; Reid, M. D.

    2016-12-01

    Coherent states in a projected Hilbert space have many useful properties. When there are conserved quantities, a representation of the entire Hilbert space is not necessary. The same issue arises when conditional observations are made with postselected measurement results. In these cases, only a part of the Hilbert space needs to be represented, and one can define this restriction by way of a projection operator. Here coherent state bases and normally ordered phase-space representations are introduced for treating such projected Hilbert spaces, including existence theorems and dynamical equations. These techniques are very useful in studying novel optical or microwave integrated photonic quantum technologies, such as boson sampling or Josephson quantum computers. In these cases, states become strongly restricted due to inputs, nonlinearities, or conditional measurements. This paper focuses on coherent phase states, which have especially simple properties. Practical applications are reported on calculating recurrences in anharmonic oscillators, the effects of arbitrary phase noise on Schrödinger cat fringe visibility, and on boson sampling interferometry for large numbers of modes.

  1. State space control of frequency standards

    NASA Astrophysics Data System (ADS)

    Koppang, Paul A.

    2016-06-01

    Discrete time control systems are widely used in time and frequency applications. Control systems can be designed to reduce phase and frequency offsets to a given reference either more or less aggressively depending on overall system needs. There are many methods available to aid in designing control systems, including techniques based on state space system models. Several state space control design methods will be shown. The control concepts covered in this paper are pole placement, minimum control effort, and linear quadratic Gaussian. The effects of steering limits on system performance will also be discussed.

  2. Transitions among the diverse oscillation quenching states induced by the interplay of direct and indirect coupling

    NASA Astrophysics Data System (ADS)

    Ghosh, Debarati; Banerjee, Tanmoy

    2014-12-01

    We report the transitions among different oscillation quenching states induced by the interplay of diffusive (direct) coupling and environmental (indirect) coupling in coupled identical oscillators. This coupling scheme was introduced by Resmi et al. [Phys. Rev. E 84, 046212 (2011), 10.1103/PhysRevE.84.046212] as a general scheme to induce amplitude death (AD) in nonlinear oscillators. Using a detailed bifurcation analysis we show that, in addition to AD, which actually occurs only in a small region of parameter space, this coupling scheme can induce other oscillation quenching states, namely oscillation death (OD) and a novel nontrvial AD (NAD) state, which is a nonzero bistable homogeneous steady state; more importantly, this coupling scheme mediates a transition from the AD state to the OD state and a new transition from the AD state to the NAD state. We identify diverse routes to the NAD state and map all the transition scenarios in the parameter space for periodic oscillators. Finally, we present the first experimental evidence of oscillation quenching states and their transitions induced by the interplay of direct and indirect coupling.

  3. Tunable storage states' transition in slotted ferromagnetic nanorings

    NASA Astrophysics Data System (ADS)

    Zhou, Kan; Wang, Xiaokun; Li, Shichao; Liu, Bailin; Zhang, Baoshan; Tang, Dongming; Yang, Yi

    2017-03-01

    In magnetic random access memory, free layers are used to store data bits as "0" or "1." For free layers with slotted nanoring structures, the magnetization configuration of counterclockwise vortex state can be defined as "0" state, while clockwise vortex state as "1" state. It is important to have a controllable and stable state transition process to make sure that "0" state can switch to "1" state and vice versa. Up to now, it has seldom been reported that the transition process is heavily affected by the static anisotropy field Hk-stat of free layers. A sufficient Hk-stat will substantially reduce the probability of successful state transition. To increase the accuracy of writing data, the free layers must be prepared with a low anisotropy field. In this paper, we present a rotational sputtering method, which can finish the desired isotropic film preparation, and thus realize a stable state transition.

  4. Interplanetary Transit Simulations Using the International Space Station

    NASA Technical Reports Server (NTRS)

    Charles, John B.; Arya, M.; Kundrot, C. E.

    2010-01-01

    We evaluated the space life sciences utility of the International Space Station (ISS) to simulate the outbound transit portion of missions to Mars and Near Earth Asteroids (NEA) to investigate biomedical and psychological aspects of such transits, to develop and test space operation procedures compatible with communication delays and outages, and to demonstrate and validate technologies and countermeasures. Two major categories of space life sciences activities can capitalize on ISS capabilities. The first includes studies that require ISS (or a comparable facility), typically for access to prolonged weightlessness. The second includes studies that do not strictly require ISS but can exploit it to maximize their scientific return more efficiently and productively than in ground-based simulations. For these studies, ISS offers a high fidelity analog for fundamental factors on future missions, such as crew composition, mission control personnel, operational tasks and workload, real-world risk, and isolation, and can mimic the effects of distance and limited accessibility. In addition to conducting Mars- and NEA-transit simulations on 6-month ISS increments, extending the current ISS increment duration from 6 months to 9 or even 12 months will provide opportunities for enhanced and focused research relevant to long duration Mars and NEA missions. Increasing the crew duration may pose little additional risk to crewmembers beyond that currently accepted on 6-month increments, but additional medical monitoring capabilities will be required beyond those currently used for ISS operations. Finally, while presenting major logistical challenges, such a simulation followed by a post-landing simulation of Mars exploration could provide quantitative evidence of capabilities in an actual mission. Thus, the use of ISS to simulate aspects of Mars and NEA missions seems practical. If it were to be implemented without major disruption of on-going ISS activities, then planning should

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

    NASA Astrophysics Data System (ADS)

    Alhambra, Álvaro M.; Oppenheim, Jonathan; Perry, Christopher

    2016-10-01

    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.

  6. The transition to the metallic state in low density hydrogen.

    PubMed

    McMinis, Jeremy; Morales, Miguel A; Ceperley, David M; Kim, Jeongnim

    2015-11-21

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3) a0. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results.

  7. State Space Grids: Analyzing Dynamics across Development

    ERIC Educational Resources Information Center

    Hollenstein, Tom

    2007-01-01

    Developmentalists are generally interested in systems perspectives and this is reflected in the theoretical models of the past decade. However, the methodological tools to test these models are either nonexistent or difficult for many researchers to use. This article reviews the state space grid (SSG) method for analyzing synchronized event…

  8. Jump Markov models and transition state theory: the quasi-stationary distribution approach.

    PubMed

    Di Gesù, Giacomo; Lelièvre, Tony; Le Peutrec, Dorian; Nectoux, Boris

    2016-12-22

    We are interested in the connection between a metastable continuous state space Markov process (satisfying e.g. the Langevin or overdamped Langevin equation) and a jump Markov process in a discrete state space. More precisely, we use the notion of quasi-stationary distribution within a metastable state for the continuous state space Markov process to parametrize the exit event from the state. This approach is useful to analyze and justify methods which use the jump Markov process underlying a metastable dynamics as a support to efficiently sample the state-to-state dynamics (accelerated dynamics techniques). Moreover, it is possible by this approach to quantify the error on the exit event when the parametrization of the jump Markov model is based on the Eyring-Kramers formula. This therefore provides a mathematical framework to justify the use of transition state theory and the Eyring-Kramers formula to build kinetic Monte Carlo or Markov state models.

  9. Evidence of a glass transition in a ten-state non-mean-field Potts glass.

    PubMed

    Andrist, Ruben S; Larson, Derek; Katzgraber, Helmut G

    2011-03-01

    Potts glasses are prototype models that have been used to understand the structural glass transition. However, in finite space dimensions a glass transition remains to be detected in the 10-state Potts glass. Using a one-dimensional model with long-range power-law interactions we present evidence that a glass transition below the upper critical dimension can exist for short-range systems at low enough temperatures. Gaining insights into the structural glass transition for short-range systems using spin models is thus potentially possible, yet difficult.

  10. Energy level spacing distribution at the quantum Hall transition

    NASA Astrophysics Data System (ADS)

    Roemer, Rudolf A.; Cain, Philipp; Raikh, Mikhail E.; Schreiber, Michael

    2002-03-01

    We apply the renormalization group (RG) approach to study the energy level statistics at the integer quantum Hall transition. Within the RG approach the macroscopic array of saddle points of the Chalker-Coddington network is replaced by a fragment consisting of only five saddle points. Previously we have demonstrated that the RG approach reproduces the distribution of the power transmission coefficients at the transition, P(T), with very high accuracy.(P. Cain, M.E. Raikh, R.A. Roemer, M. Schreiber, Phys. Rev. B 64), 235326-9 (2001). To assess the level statistics we analyze the phases of the transmission coefficients. We find that, at the transition, the level spacing distribution (LSD) is close to that for the unitary ensemble with well-pronounced level repulsion. We emphasize that a metal-like LSD emerges when the fixed point distribution P(T) is used. We check that away from the transition the LSD crosses over towards the Poisson distribution.

  11. Path Flow Estimation Using Time Varying Coefficient State Space Model

    NASA Astrophysics Data System (ADS)

    Jou, Yow-Jen; Lan, Chien-Lun

    2009-08-01

    The dynamic path flow information is very crucial in the field of transportation operation and management, i.e., dynamic traffic assignment, scheduling plan, and signal timing. Time-dependent path information, which is important in many aspects, is nearly impossible to be obtained. Consequently, researchers have been seeking estimation methods for deriving valuable path flow information from less expensive traffic data, primarily link traffic counts of surveillance systems. This investigation considers a path flow estimation problem involving the time varying coefficient state space model, Gibbs sampler, and Kalman filter. Numerical examples with part of a real network of the Taipei Mass Rapid Transit with real O-D matrices is demonstrated to address the accuracy of proposed model. Results of this study show that this time-varying coefficient state space model is very effective in the estimation of path flow compared to time-invariant model.

  12. State space as projective space. The case of massless particles

    NASA Astrophysics Data System (ADS)

    Boya, Luis J.

    1989-11-01

    The fact that the space of states of a quantum mechanical system is a projective space (as opposed to a linear manifold) has many consequences. We develop some of these here. First, the space is nearly contractible, namely all the finite homotopy groups (except the second) vanish (i.e., it is the Eilenberg-MacLane space K(ℤ, 2)). Moreover, there is strictly speaking no “superposition principle” in quantum mechanics as one cannot “add” rays; instead, there is a decomposition principle by which a given ray has well-defined projections in other rays. When the evolution of a system is cyclic, any representative vector traces out an open curve, defining an element of the holonomy group, which is essentially the (geometrical) Berry phase. Finally, for the massless case of the representations of the Poincaré group (the so-called “Wigner program”), there could be in principle arbitrarily multivalued representations coming from the Lie algebra of the Euclidean plane group. In fact they are at most bivalued (as commonly admitted).

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

    ERIC Educational Resources Information Center

    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.…

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

    ERIC Educational Resources Information Center

    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.…

  15. Calibration of state and transition models with FVS

    Treesearch

    Melinda Moeur; Don Vandendriesche

    2010-01-01

    The Interagency Mapping and Assessment Project (IMAP), a partnership between federal and state agencies, is developing mid-scale vegetation data and state and transition models (STM) for comparing the likely outcomes of alternative management policies on forested landscapes across the Pacific Northwest Region. In an STM, acres within a forested ecosystem transition...

  16. Space Surveillance: United States, Russia, and China

    NASA Astrophysics Data System (ADS)

    Seidelmann, P. K.

    2012-06-01

    With the launch of Sputnik, the United States and Russia began the process of tracking artificial satellites. This led to developments for observations, orbit determination, and catalog maintenance. The two countries followed somewhat different approaches to the same problem based on the available hardware and theoretical developments. As more sophisticated hardware and theories have been developed, progress has been made. However, new problems have developed because of debris, collision possibilities, and reentering objects. In addition, the range of spacecraft has increased to include geosynchronous orbits. In more recent times the European Space Agency (ESA) and China have become involved in various aspects of Space Surveillance. In 1994, the first meeting between United States and Russian experts in the field of space surveillance was held. Since then, seven more US Russia Space Surveillance Workshops have been held, with the addition of participants from ESA. Terry Alfriend has been the US Technical Chairman for many of these workshops. In 2009 a US China Space Surveillance Technical Interchange was held in Shanghai, China, and Terry was the US Technical Chairman.

  17. Analytical expressions for partial wave two-body Coulomb transition matrices at ground-state energy

    NASA Astrophysics Data System (ADS)

    Kharchenko, V. F.

    2016-11-01

    Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann-Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p-, d- and f-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states.

  18. From 3-geometry transition amplitudes to graviton states

    NASA Astrophysics Data System (ADS)

    Mattei, Federico; Rovelli, Carlo; Speziale, Simone; Testa, Massimo

    2006-04-01

    In various background independent approaches, quantum gravity is defined in terms of a field propagation kernel: a sum over paths interpreted as a transition amplitude between 3-geometries, expected to project quantum states of the geometry on the solutions of the Wheeler-deWitt equation. We study the relation between this formalism and conventional quantum field theory methods. We consider the propagation kernel of 4d Lorentzian general relativity in the temporal gauge, defined by a conventional formal Feynman path integral, gauge fixed à la Faddeev-Popov. If space is compact, this turns out to depend only on the initial and final 3-geometries, while in the asymptotically flat case it depends also on the asymptotic proper time. We compute the explicit form of this kernel at first order around flat space, and show that it projects on the solutions of all quantum constraints, including the Wheeler-DeWitt equation, and yields the correct vacuum and n-graviton states. We also illustrate how the Newtonian interaction is coded into the propagation kernel, a key open issue in the spinfoam approach.

  19. A Flexible Transition State Searching Method for Atmospheric Reaction Systems

    SciTech Connect

    Lin, Xiao-Xiao; Liu, Yi-Rong; Huang, Teng; Chen, Jiao; Jiang, Shuai; Huang, Wei

    2015-04-01

    The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In this work, a Monte Carlo Transition State Search Method (MCTSSM), which integrates Monte Carlo sampling technique with transition state optimization methods using an efficient computer script, has been developed for transition state searches. The efficiency and the potential application in atmospheric reactions of this method have been demonstrated by three types of test suits related to the reactions of atmospheric volatile organic compounds (VOCs): (1) OH addition, (2) OH hydrogen-abstraction, and (3) the other reactive group (e.g. Cl, O3, NO3), especially for the reaction of β-pinene-sCI (stabilized Criegee Intermediates) with water. It was shown that the application of this method with effective restricted parameters has greatly simplified the time-consuming and tedious manual search procedure for transition state (TS) of the bimolecular reaction systems.

  20. A flexible transition state searching method for atmospheric reaction systems

    NASA Astrophysics Data System (ADS)

    Lin, Xiao-Xiao; Liu, Yi-Rong; Huang, Teng; Chen, Jiao; Jiang, Shuai; Huang, Wei

    2015-04-01

    The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In this work, a Monte Carlo Transition State Search Method (MCTSSM), which integrates Monte Carlo sampling technique with transition state optimization methods using an efficient computer script, has been developed for transition state searches. The efficiency and the potential application in atmospheric reactions of this method have been demonstrated by three types of test suits related to the reactions of atmospheric volatile organic compounds (VOCs): (1) OH addition, (2) OH hydrogen-abstraction, and (3) the other reactive group (e.g. Cl, O3, NO3), especially for the reaction of β-pinene-sCI (stabilized Criegee Intermediates) with water. It was shown that the application of this method with effective restricted parameters has greatly simplified the time-consuming and tedious manual search procedure for transition state (TS) of the bimolecular reaction systems.

  1. A Diffusion on a Fractal State Space

    DTIC Science & Technology

    1989-09-01

    00I A -rSd for pubic reloaa.; 8~ L0 201 7 DiLreub’tionl uJnlU 8 0 0 7 A Diffusion Defined on A Fractal State Space William Bernard Krebs Abstract: We... define a fractal in the plane known as the Vicsek Snowflake by constructing a skeletal lattice graph and then rescaling spatial dimensions to give a...sequence of lattices that converges to a fractal. By defining a simple random walk on the skeletal lattice and then rescaling both time and space, we

  2. Cerenkov and transition radiation in space-time periodic media.

    NASA Technical Reports Server (NTRS)

    Elachi, C.

    1972-01-01

    The solution to the problem of determining the radiation emitted by a uniformly moving charged particle in a sinusoidally space-time periodic medium is obtained. The space-time periodicity can be considered as due to a strong pump wave and is expressed as a traveling-wave-type change in the dielectric constant or the plasma density. The solution covers also the limiting case of sinusoidally stratified media. The expression and spectrum of the radiated electromagnetic field are determined for different media: dielectric, isotropic and uniaxial plasma. Depending on the nature of the medium and the velocity of the particle, the radiated field is of the Cerenkov and/or transition type. The Brillouin diagram is used extensively in understanding and determining the nature, extent, and spectrum of the different modes of radiation, and a focusing effect is also studied.

  3. Approximate Methods for State-Space Models.

    PubMed

    Koyama, Shinsuke; Pérez-Bolde, Lucia Castellanos; Shalizi, Cosma Rohilla; Kass, Robert E

    2010-03-01

    State-space models provide an important body of techniques for analyzing time-series, but their use requires estimating unobserved states. The optimal estimate of the state is its conditional expectation given the observation histories, and computing this expectation is hard when there are nonlinearities. Existing filtering methods, including sequential Monte Carlo, tend to be either inaccurate or slow. In this paper, we study a nonlinear filter for nonlinear/non-Gaussian state-space models, which uses Laplace's method, an asymptotic series expansion, to approximate the state's conditional mean and variance, together with a Gaussian conditional distribution. This Laplace-Gaussian filter (LGF) gives fast, recursive, deterministic state estimates, with an error which is set by the stochastic characteristics of the model and is, we show, stable over time. We illustrate the estimation ability of the LGF by applying it to the problem of neural decoding and compare it to sequential Monte Carlo both in simulations and with real data. We find that the LGF can deliver superior results in a small fraction of the computing time.

  4. Probability and the patient state space.

    PubMed

    Coleman, W P; Siegel, J H; Giovannini, I; De Gaetano, A; Goodarzi, S; Tacchino, R M; Sganga, G

    1990-01-01

    This paper describes work to develop a model-based system to support clinical decision-making. In previous articles, we have developed (from 695 measurement sets obtained from 148 patients) a physiologic state classification based on a set of 11 cardiovascular and metabolic measurements. There is an R or reference state, for stable ICU patients. Patients under (operative, traumatic, or compensated septic) stress, or with (septic or hepatic) metabolic, respiratory, or cardiac insufficiency are in the A, B, C, or D states, respectively. We wished to make the state easier to measure and eventually available continuously, automatically, and noninvasively, as well as reflecting a wider group of bodily systems. The 5 centers define a 4 dimensional affine subspace, designated the cardiovascular state space. Using eigenvector analysis, we have found four new derived physiologic variables CV1, CV2, CV3, and CV4 that span the state space. We have fit sets of linear regression equations that allow the patient's position in the state space, and therefore his state, to be determined from more easily obtainable sets of measurements. Further, we selected 1966 measurement sets from 512 patients at two hospitals. We used the data from 250 of these patients to define 13 prototypical types, namely survivors and deaths from various combinations of sepsis, cardiogenic decompensation, cirrhosis, and pneumonitis, following trauma or general surgery. For any future patient, the statistical theory of Bayesian inference allows one to infer back from the measurements observed to the probability of his being of any of these types and of surviving or dying. We used this method to predict the outcome of the other 262 patients, prospectively. Statistically, the predictions of survival or death were not significantly different from the actual. For individual patients, the method predicts a clinical course that closely follows the actual episodes in their history. These results confirm and explain

  5. Markov Chain evaluation of acute postoperative pain transition states

    PubMed Central

    Tighe, Patrick J.; Bzdega, Matthew; Fillingim, Roger B.; Rashidi, Parisa; Aytug, Haldun

    2016-01-01

    Prior investigations on acute postoperative pain dynamicity have focused on daily pain assessments, and so were unable to examine intra-day variations in acute pain intensity. We analyzed 476,108 postoperative acute pain intensity ratings clinically documented on postoperative days 1 to 7 from 8,346 surgical patients using Markov Chain modeling to describe how patients are likely to transition from one pain state to another in a probabilistic fashion. The Markov Chain was found to be irreducible and positive recurrent, with no absorbing states. Transition probabilities ranged from 0.0031 for the transition from state 10 to state 1, to 0.69 for the transition from state zero to state zero. The greatest density of transitions was noted in the diagonal region of the transition matrix, suggesting that patients were generally most likely to transition to the same pain state as their current state. There were also slightly increased probability densities in transitioning to a state of asleep or zero from the current state. Examination of the number of steps required to traverse from a particular first pain score to a target state suggested that overall, fewer steps were required to reach a state of zero (range 6.1–8.8 steps) or asleep (range 9.1–11) than were required to reach a mild pain intensity state. Our results suggest that Markov Chains are a feasible method for describing probabilistic postoperative pain trajectories, pointing toward the possibility of using Markov decision processes to model sequential interactions between pain intensity ratings and postoperative analgesic interventions. PMID:26588689

  6. Frequency domain state-space system identification

    NASA Technical Reports Server (NTRS)

    Chen, Chung-Wen; Juang, Jer-Nan; Lee, Gordon

    1992-01-01

    An algorithm for identifying state-space models from frequency response data of linear systems is presented. A matrix-fraction description of the transfer function is employed to curve-fit the frequency response data, using the least-squares method. The parameters of the matrix-fraction representation are then used to construct the Markov parameters of the system. Finally, state-space models are obtained through the Eigensystem Realization Algorithm using Markov parameters. The main advantage of this approach is that the curve-fitting and the Markov parameter construction are linear problems which avoid the difficulties of nonlinear optimization of other approaches. Another advantage is that it avoids windowing distortions associated with other frequency domain methods.

  7. Space Shuttle Boundary Layer Transition Flight Experiment Ground Testing Overview

    NASA Technical Reports Server (NTRS)

    Berger, Karen T.; Anderson, Brian P.; Campbell, Charles H.

    2014-01-01

    In support of the Boundary Layer Transition (BLT) Flight Experiment (FE) Project in which a manufactured protuberance tile was installed on the port wing of Space Shuttle Orbiter Discovery for STS-119, STS- 128, STS-131 and STS-133 as well as Space Shuttle Orbiter Endeavour for STS-134, a significant ground test campaign was completed. The primary goals of the test campaign were to provide ground test data to support the planning and safety certification efforts required to fly the flight experiment as well as validation for the collected flight data. These test included Arcjet testing of the tile protuberance, aerothermal testing to determine the boundary layer transition behavior and resultant surface heating and planar laser induced fluorescence (PLIF) testing in order to gain a better understanding of the flow field characteristics associated with the flight experiment. This paper provides an overview of the BLT FE Project ground testing. High-level overviews of the facilities, models, test techniques and data are presented, along with a summary of the insights gained from each test.

  8. Transition pathways between solid and liquid state in suspensions.

    PubMed

    Heymann, Lutz; Aksel, Nuri

    2007-02-01

    Suspensions containing rigid monodisperse spherical particles in a Newtonian carrier liquid are investigated experimentally, providing evidence for solid and liquid states in a transient shear rate from rest. Between these two states a transition takes place; the transition pathways from solid to liquid and from liquid to solid being different. The dynamics of the transition are shown, with the material in this regime reacting as a highly nonlinear system. This involves inverting the input to output and vice versa and comparing them. A key feature of the transition regime is a material instability caused by the collapse of the particle network structure.

  9. State-space formulations for flutter analysis

    NASA Technical Reports Server (NTRS)

    Weiss, S. J.; Tseng, K.; Morino, L.

    1976-01-01

    Various methods are presented and assessed for approximating the aerodynamic forces so that the State Space formulation and off-the-imaginary axis analysis are retained. The advantages of retaining these features are considerable, not only in simplifying the flutter analysis, but especially for more advanced applications such as optimal design of active control in which the flutter is merely a constraint to the optimization problem.

  10. Improving Upon String Methods for Transition State Discovery.

    PubMed

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

    2012-02-14

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

  11. Modeling volatility using state space models.

    PubMed

    Timmer, J; Weigend, A S

    1997-08-01

    In time series problems, noise can be divided into two categories: dynamic noise which drives the process, and observational noise which is added in the measurement process, but does not influence future values of the system. In this framework, we show that empirical volatilities (the squared relative returns of prices) exhibit a significant amount of observational noise. To model and predict their time evolution adequately, we estimate state space models that explicitly include observational noise. We obtain relaxation times for shocks in the logarithm of volatility ranging from three weeks (for foreign exchange) to three to five months (for stock indices). In most cases, a two-dimensional hidden state is required to yield residuals that are consistent with white noise. We compare these results with ordinary autoregressive models (without a hidden state) and find that autoregressive models underestimate the relaxation times by about two orders of magnitude since they do not distinguish between observational and dynamic noise. This new interpretation of the dynamics of volatility in terms of relaxators in a state space model carries over to stochastic volatility models and to GARCH models, and is useful for several problems in finance, including risk management and the pricing of derivative securities. Data sets used: Olsen & Associates high frequency DEM/USD foreign exchange rates (8 years). Nikkei 225 index (40 years). Dow Jones Industrial Average (25 years).

  12. A State Charter School Law in Transition

    ERIC Educational Resources Information Center

    Fox, Robert A.; Buchanan, Nina K.

    2006-01-01

    State-by-state comparison of charter school laws is complicated by the wide variation in terminology and by the idiosyncratic impact that interpretation and implementation by mid-level administrators has on the actual way in which charter school laws work. In this regard, each state is different and true comparison can best be accomplished by…

  13. An inhibitory gate for state transition in cortex

    PubMed Central

    Zucca, Stefano; D’Urso, Giulia; Pasquale, Valentina; Vecchia, Dania; Pica, Giuseppe; Bovetti, Serena; Moretti, Claudio; Varani, Stefano; Molano-Mazón, Manuel; Chiappalone, Michela; Panzeri, Stefano; Fellin, Tommaso

    2017-01-01

    Large scale transitions between active (up) and silent (down) states during quiet wakefulness or NREM sleep regulate fundamental cortical functions and are known to involve both excitatory and inhibitory cells. However, if and how inhibition regulates these activity transitions is unclear. Using fluorescence-targeted electrophysiological recording and cell-specific optogenetic manipulation in both anesthetized and non-anesthetized mice, we found that two major classes of interneurons, the parvalbumin and the somatostatin positive cells, tightly control both up-to-down and down-to-up state transitions. Inhibitory regulation of state transition was observed under both natural and optogenetically-evoked conditions. Moreover, perturbative optogenetic experiments revealed that the inhibitory control of state transition was interneuron-type specific. Finally, local manipulation of small ensembles of interneurons affected cortical populations millimetres away from the modulated region. Together, these results demonstrate that inhibition potently gates transitions between cortical activity states, and reveal the cellular mechanisms by which local inhibitory microcircuits regulate state transitions at the mesoscale. DOI: http://dx.doi.org/10.7554/eLife.26177.001 PMID:28509666

  14. Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes

    SciTech Connect

    Wu, Kunlin; Bai, Meilin; Hou, Shimin; Sanvito, Stefano

    2014-07-07

    The transition voltage of vacuum-spaced and molecular junctions constructed with Ag and Pt electrodes is investigated by non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, similarly to the case of Au-vacuum-Au previously studied, the transition voltages of Ag and Pt metal-vacuum-metal junctions with atomic protrusions on the electrode surface are determined by the local density of states of the p-type atomic orbitals of the protrusion. Since the energy position of the Pt 6p atomic orbitals is higher than that of the 5p/6p of Ag and Au, the transition voltage of Pt-vacuum-Pt junctions is larger than that of both Ag-vacuum-Ag and Au-vacuum-Au junctions. When one moves to analyzing asymmetric molecular junctions constructed with biphenyl thiol as central molecule, then the transition voltage is found to depend on the specific bonding site for the sulfur atom in the thiol group. In particular agreement with experiments, where the largest transition voltage is found for Ag and the smallest for Pt, is obtained when one assumes S binding at the hollow-bridge site on the Ag/Au(111) surface and at the adatom site on the Pt(111) one. This demonstrates the critical role played by the linker-electrode binding geometry in determining the transition voltage of devices made of conjugated thiol molecules.

  15. Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes

    NASA Astrophysics Data System (ADS)

    Wu, Kunlin; Bai, Meilin; Sanvito, Stefano; Hou, Shimin

    2014-07-01

    The transition voltage of vacuum-spaced and molecular junctions constructed with Ag and Pt electrodes is investigated by non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, similarly to the case of Au-vacuum-Au previously studied, the transition voltages of Ag and Pt metal-vacuum-metal junctions with atomic protrusions on the electrode surface are determined by the local density of states of the p-type atomic orbitals of the protrusion. Since the energy position of the Pt 6p atomic orbitals is higher than that of the 5p/6p of Ag and Au, the transition voltage of Pt-vacuum-Pt junctions is larger than that of both Ag-vacuum-Ag and Au-vacuum-Au junctions. When one moves to analyzing asymmetric molecular junctions constructed with biphenyl thiol as central molecule, then the transition voltage is found to depend on the specific bonding site for the sulfur atom in the thiol group. In particular agreement with experiments, where the largest transition voltage is found for Ag and the smallest for Pt, is obtained when one assumes S binding at the hollow-bridge site on the Ag/Au(111) surface and at the adatom site on the Pt(111) one. This demonstrates the critical role played by the linker-electrode binding geometry in determining the transition voltage of devices made of conjugated thiol molecules.

  16. Linear canonical transformations of coherent and squeezed states in the Wigner phase space. II - Quantitative analysis

    NASA Technical Reports Server (NTRS)

    Han, D.; Kim, Y. S.; Noz, Marilyn E.

    1989-01-01

    It is possible to calculate expectation values and transition probabilities from the Wigner phase-space distribution function. Based on the canonical transformation properties of the Wigner function, an algorithm is developed for calculating these quantities in quantum optics for coherent and squeezed states. It is shown that the expectation value of a dynamical variable can be written in terms of its vacuum expectation value of the canonically transformed variable. Parallel-axis theorems are established for the photon number and its variant. It is also shown that the transition probability between two squeezed states can be reduced to that of the transition from one squeezed state to vacuum.

  17. The State of Space Propulsion Research

    NASA Technical Reports Server (NTRS)

    Sackheim, R. L.; Cole, J. W.; Litchford, R. J.

    2006-01-01

    The current state of space propulsion research is assessed from both a historical perspective, spanning the decades since Apollo, and a forward-looking perspective, as defined by the enabling technologies required for a meaningful and sustainable human and robotic exploration program over the forthcoming decades. Previous research and technology investment approaches are examined and a course of action suggested for obtaining a more balanced portfolio of basic and applied research. The central recommendation is the establishment of a robust national Space Propulsion Research Initiative that would run parallel with systems development and include basic research activities. The basic framework and technical approach for this proposed initiative are defined and a potential implementation approach is recommended.

  18. η' transition form factor from space- and timelike experimental data

    NASA Astrophysics Data System (ADS)

    Escribano, R.; Gonzàlez-Solís, S.; Masjuan, P.; Sanchez-Puertas, P.

    2016-09-01

    The η' transition form factor is reanalyzed in view of the recent first observation by BESIII of the Dalitz decay η'→γ e+e- in both space- and timelike regions at low and intermediate energies using the Padé approximants method. The present analysis provides a suitable parametrization for reproducing the measured form factor in the whole energy region and allows one to extract the corresponding low-energy parameters together with a prediction of their values at the origin, related to Γη'→γ γ , and the asymptotic limit. The η - η' mixing is reassessed within a mixing scheme compatible with the large-Nc chiral perturbation theory at next-to-leading order, with particular attention to the Okubo-Zweig-Iizuka-rule-violating parameters. The J /ψ , Z →η(')γ decays are also considered and predictions are reported.

  19. The transition radiation detector of the PAMELA space mission

    NASA Astrophysics Data System (ADS)

    Ambriola, M.; Bellotti, R.; Cafagna, F.; Circella, M.; de Marzo, C.; Giglietto, N.; Marangelli, B.; Mirizzi, N.; Romita, M.; Spinelli, P.

    2004-04-01

    PAMELA space mission objective is to flight a satellite-borne magnetic spectrometer built to fulfill the primary scientific goals of detecting antiparticles (antiprotons and positrons) and to measure spectra of particles in cosmic rays. The PAMELA telescope is composed of: a silicon tracker housed in a permanent magnet, a time-of-flight and an anticoincidence system both made of plastic scintillators, a silicon imaging calorimeter, a neutron detector and a Transition Radiation Detector (TRD). The TRD is composed of nine sensitive layers of straw tubes working in proportional mode for a total of 1024 channels. Each layer is interleaved with a radiator plane made of carbon fibers. The TRD characteristics will be described along with its performances studied at both CERN-PS and CERN-SPS facilities, using electrons, pions, muons and protons of different momenta.

  20. Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling

    NASA Astrophysics Data System (ADS)

    Borrero, E. E.; Dellago, C.

    2016-10-01

    We propose a transition path sampling (TPS) scheme designed to enhance sampling in systems with multiple reaction channels. In this method, based on a combination of the metadynamics algorithm with the TPS shooting move, a history dependent bias drives the simulation towards unexplored reaction channels. The bias, constructed as a superposition of repulsive Gaussian potentials deposited on the trajectories harvested in the course of the simulation, acts only during the initial stage of the trajectory generation, but leaves the dynamics along the trajectories unaffected such that the sampled pathways are true dynamical trajectories. Simulations carried out for two test systems indicate that the new approach effortlessly switches between distinct reaction channels even if they are separated by high barriers in trajectory space.

  1. Grassland-shrubland state transitions in arid lands: Competition matters

    USDA-ARS?s Scientific Manuscript database

    Background/Question/Methods: State transition from grassland to shrubland is synonymous with desertification in many dryland systems. The classic desertification model emphasizes abiotic feedbacks that modify the physical environment in ways that promote shrub proliferation and impede grass survival...

  2. Relating transition-state spectroscopy to standard chemical spectroscopic processes

    NASA Astrophysics Data System (ADS)

    Reimers, Jeffrey R.; Hush, Noel S.

    2017-09-01

    Transition-state spectra are mapped out using generalized adiabatic electron-transfer theory. This simple model depicts diverse chemical properties, from aromaticity, through bound reactions such as isomerizations and atom-transfer processes with classic transition states, to processes often described as being ;non-adiabatic;, to those in the ;inverted; region that become slower as they are made more exothermic. Predictably, the Born-Oppenheimer approximation is found inadequate for modelling transition-state spectra in the weak-coupling limit. In this limit, the adiabatic Born-Huang approximation is found to perform much better than non-adiabatic surface-hopping approaches. Transition-state spectroscopy is shown to involve significant quantum entanglement between electronic and nuclear motion.

  3. Transition radiation detectors: state of art and new developments

    NASA Astrophysics Data System (ADS)

    Mazziotta, M. N.; Brigida, M.; Favuzzi, C.; Fusco, P.; Gargano, F.; Giglietto, N.; Giordano, F.; Loparco, F.; Marangelli, B.; Mirizzi, N.; Rainò, S.; Spinelli, P.

    2005-08-01

    Transition radiation (TR) is emitted whenever a fast particle (γ > 1000) crosses the boundaries of a periodic structure. Since the prediction of this effect, many studies and tests have been accomplished to understand both the features of this radiation and the eventual practical applications. Nowadays. the main application of TR is particle identification in accelerator physics and astrophysics. Particle identification is one of the most challenging aspect of the experiments performed in these fields. In fact the experimental problems arisen in the recent accelerator physics pose stringent constraints on the detectors due to the high rates, severe background conditions, event final state complexity. On the other hand, the cosmic ray physics requires in some cases simple but refined and reliable devices to be used in outer space or otherwise huge and stable apparata for surface and underground laboratories. After a brief presentation of the TR phenomenon produced by ultrarelativistic particles and relative detectors, the state of the art of this particle identification technique relative to the more recent TRDs will be discussed.

  4. Simultaneous transitions in cuprate momentum-space topology and electronic symmetry breaking.

    PubMed

    Fujita, K; Kim, Chung Koo; Lee, Inhee; Lee, Jinho; Hamidian, M H; Firmo, I A; Mukhopadhyay, S; Eisaki, H; Uchida, S; Lawler, M J; Kim, E-A; Davis, J C

    2014-05-09

    The existence of electronic symmetry breaking in the underdoped cuprates and its disappearance with increased hole density p are now widely reported. However, the relation between this transition and the momentum-space (k-space) electronic structure underpinning the superconductivity has not yet been established. Here, we visualize the Q = 0 (intra-unit-cell) and Q ≠ 0 (density-wave) broken-symmetry states, simultaneously with the coherent k-space topology, for Bi₂Sr₂CaCu₂O(8+δ) samples spanning the phase diagram 0.06 ≤ p ≤ 0.23. We show that the electronic symmetry-breaking tendencies weaken with increasing p and disappear close to a critical doping p(c) = 0.19. Concomitantly, the coherent k-space topology undergoes an abrupt transition, from arcs to closed contours, at the same p(c). These data reveal that the k-space topology transformation in cuprates is linked intimately with the disappearance of the electronic symmetry breaking at a concealed critical point.

  5. State space realization of fractional order systems

    SciTech Connect

    Djamah, T.; Mansouri, R.; Djennoune, S.; Bettayeb, M.

    2009-03-05

    In the past few years, fractional calculus appeared to be a useful tool for the modeling and control of dynamic systems. Although, some methods of the control theory have been developed for the commensurate case, the difficulties of the non commensurate called generalized fractional systems still remain unsolved. In this paper, a method is presented for obtaining the state space model of a generalized fractional system starting from its transfer function. The method remains valid for the particular cases of commensurate and integer systems. An application to some examples illustrates the algorithm.

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

    ERIC Educational Resources Information Center

    Alamprese, Judith A.

    2012-01-01

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

  7. The photon-plasmon transitions and diagnostics of the space plasma turbulence

    NASA Astrophysics Data System (ADS)

    Glushkov, Alexander; Glushkov, Alexander; Khetselius, Olga

    We present a new approach to treating the space plasma turbulence, based on using to make diagnostic data regarding the photon-plasmon transitions. The theoretical definition of characteristics for these transitions is caried out within consistent theoretical approach, based on the Gell-Mann and Low formalism (energy approach in QED theory).We apply it to calculation of such transitions (Ps) with emission of photon and Langmuir quanta. It is well known that the hfs states of positronium Ps Ps differ in spin S, life time t and mode of annihilation. As a rule, probabilities of the cascade radiation transitions are more than the annihilation probability. The ortho-Ps atom has a metastable state 23s1 and probability of two-photon radiation transition from this state into 13s1 state (1.8•10(-3) 1/s) is significantly less than probability of the three-photon annihilation directly from 23s1level 8.9•10(5) s(-1), i.e. it is usually supposed that the ortho-Ps annihilates from 23s1state. Another situation may take place in plasma, where it is arisen the competition process of destruction of the metastable level - the photonplasmon transition 23s1-13s1with emission of photon and Langmuir quanta. In this paper we carried out the calculation of the probability of the Ps photon-plasmon transition and propose tu use it for diagnostics of the space plasma (dusty one etc.).Standard S-matrix calculation with using an expression for tensor of dielectric permeability of the isotropic space plasma and dispersion relationships for transverse and Langmuir waves [3] allows getting the corresponding probability P(ph-pl). Numerical value of P(ph-pl) is 5.2•10(6)•UL(s-1), where UL is density of the Langmuir waves energy. Our value is correlated with estimate, available in literature [3]: P(phpl)= 6•10(6)•UL (s-1). Comparison of the obtained probability with the life time t(3) allows getting the condition of predominance of the photon-plasmon transition over three

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

    NASA Astrophysics Data System (ADS)

    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.

  9. Edge States in Transitional Pipe Flow

    NASA Astrophysics Data System (ADS)

    Schneider, Tobias M.; Eckhardt, Bruno

    2006-11-01

    We study the boundary of the laminar region near the onset of turbulence. Approaching the boundary from the laminar side, the lifetime of perturbations increases, diverges when the boundary is reached, and varies chaotically for larger amplitudes. In the chaotic region, lifetimes vary sensitively with amplitude, consistent with the strange saddle picture of the turbulence proposed earlier. The trajectory on the edge between the laminar and chaotic regions is asymptotic to a single well defined state, essentially independent of the type of perturbation. The edge then becomes the stable manifold of this structure. In the case of a model shear flow, the edge states are simple or period doubled or chaotic trajectories. In the case of pipe flow the edge state seems to remain close to a state with simple vortical structure. Edge of Chaos in a Parallel Shear Flow, Joseph D. Skufca, James A. Yorke, and Bruno Eckhardt, Phys. Rev. Lett. 96, 174101 (2006)

  10. Interplanetary Transit Simulations Using the International Space Station

    NASA Technical Reports Server (NTRS)

    Charles, J. B.; Arya, Maneesh

    2010-01-01

    It has been suggested that the International Space Station (ISS) be utilized to simulate the transit portion of long-duration missions to Mars and near-Earth asteroids (NEA). The ISS offers a unique environment for such simulations, providing researchers with a high-fidelity platform to study, enhance, and validate technologies and countermeasures for these long-duration missions. From a space life sciences perspective, two major categories of human research activities have been identified that will harness the various capabilities of the ISS during the proposed simulations. The first category includes studies that require the use of the ISS, typically because of the need for prolonged weightlessness. The ISS is currently the only available platform capable of providing researchers with access to a weightless environment over an extended duration. In addition, the ISS offers high fidelity for other fundamental space environmental factors, such as isolation, distance, and accessibility. The second category includes studies that do not require use of the ISS in the strictest sense, but can exploit its use to maximize their scientific return more efficiently and productively than in ground-based simulations. In addition to conducting Mars and NEA simulations on the ISS, increasing the current increment duration on the ISS from 6 months to a longer duration will provide opportunities for enhanced and focused research relevant to long-duration Mars and NEA missions. Although it is currently believed that increasing the ISS crew increment duration to 9 or even 12 months will pose little additional risk to crewmembers, additional medical monitoring capabilities may be required beyond those currently used for the ISS operations. The use of the ISS to simulate aspects of Mars and NEA missions seems practical, and it is recommended that planning begin soon, in close consultation with all international partners.

  11. Presence of state transitions in the cryptophyte alga Guillardia theta

    PubMed Central

    Cheregi, Otilia; Kotabová, Eva; Prášil, Ondřej; Schröder, Wolfgang P.; Kaňa, Radek; Funk, Christiane

    2015-01-01

    Plants and algae have developed various regulatory mechanisms for optimal delivery of excitation energy to the photosystems even during fluctuating light conditions; these include state transitions as well as non-photochemical quenching. The former process maintains the balance by redistributing antennae excitation between the photosystems, meanwhile the latter by dissipating excessive excitation inside the antennae. In the present study, these mechanisms have been analysed in the cryptophyte alga Guillardia theta. Photoprotective non-photochemical quenching was observed in cultures only after they had entered the stationary growth phase. These cells displayed a diminished overall photosynthetic efficiency, measured as CO2 assimilation rate and electron transport rate. However, in the logarithmic growth phase G. theta cells redistributed excitation energy via a mechanism similar to state transitions. These state transitions were triggered by blue light absorbed by the membrane integrated chlorophyll a/c antennae, and green light absorbed by the lumenal biliproteins was ineffective. It is proposed that state transitions in G. theta are induced by small re-arrangements of the intrinsic antennae proteins, resulting in their coupling/uncoupling to the photosystems in state 1 or state 2, respectively. G. theta therefore represents a chromalveolate algae able to perform state transitions. PMID:26254328

  12. Presence of state transitions in the cryptophyte alga Guillardia theta.

    PubMed

    Cheregi, Otilia; Kotabová, Eva; Prášil, Ondřej; Schröder, Wolfgang P; Kaňa, Radek; Funk, Christiane

    2015-10-01

    Plants and algae have developed various regulatory mechanisms for optimal delivery of excitation energy to the photosystems even during fluctuating light conditions; these include state transitions as well as non-photochemical quenching. The former process maintains the balance by redistributing antennae excitation between the photosystems, meanwhile the latter by dissipating excessive excitation inside the antennae. In the present study, these mechanisms have been analysed in the cryptophyte alga Guillardia theta. Photoprotective non-photochemical quenching was observed in cultures only after they had entered the stationary growth phase. These cells displayed a diminished overall photosynthetic efficiency, measured as CO2 assimilation rate and electron transport rate. However, in the logarithmic growth phase G. theta cells redistributed excitation energy via a mechanism similar to state transitions. These state transitions were triggered by blue light absorbed by the membrane integrated chlorophyll a/c antennae, and green light absorbed by the lumenal biliproteins was ineffective. It is proposed that state transitions in G. theta are induced by small re-arrangements of the intrinsic antennae proteins, resulting in their coupling/uncoupling to the photosystems in state 1 or state 2, respectively. G. theta therefore represents a chromalveolate algae able to perform state transitions.

  13. CSTEA: a webserver for the Cell State Transition Expression Atlas.

    PubMed

    Zhu, Guanghui; Yang, Hui; Chen, Xiao; Wu, Jun; Zhang, Yong; Zhao, Xing-Ming

    2017-05-09

    Cell state transition is one of the fundamental events in the development of multicellular organisms, and the transition trajectory path has recently attracted much attention. With the accumulation of large amounts of "-omics" data, it is becoming possible to get insights into the molecule mechanisms underlying the transitions between cell states. Here, we present CSTEA (Cell State Transition Expression Atlas), a webserver that organizes, analyzes and visualizes the time-course gene expression data during cell differentiation, cellular reprogramming and trans-differentiation in human and mouse. In particular, CSTEA defines gene signatures for uncharacterized stages during cell state transitions, thereby enabling both experimental and computational biologists to better understand the mechanisms of cell fate determination in mammals. To our best knowledge, CSTEA is the first webserver dedicated to the analysis of time-series gene expression data during cell state transitions. CSTEA is freely available at http://comp-sysbio.org/cstea/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

  14. Thermal effects and space-charge limited transition in crossed-field devices

    SciTech Connect

    Marini, Samuel; Rizzato, Felipe B.; Pakter, Renato

    2014-08-15

    A fully kinetic model for the electron flow in a crossed field device is derived and used to determine the system stationary states. It is found that for low injection temperatures, there is a simultaneous presence of distinct stationary solutions and an abrupt transition between accelerating and space-charge limited regimes. On the other hand, for high injection temperatures, there is only a single stationary solution branch and the change between the regimes becomes continuous. For intermediate temperatures, it is then identified a critical point that separates the abrupt and continuous behaviors. It is also investigated how intrinsic space-charge oscillations may drive stationary states unstable in certain parameter regimes. The results are verified with N-particle self-consistent simulations.

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

    PubMed Central

    2015-01-01

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

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

    PubMed

    Pham, Hung V; Houk, K N

    2014-10-03

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

  17. State Machine Modeling of the Space Launch System Solid Rocket Boosters

    NASA Technical Reports Server (NTRS)

    Harris, Joshua A.; Patterson-Hine, Ann

    2013-01-01

    The Space Launch System is a Shuttle-derived heavy-lift vehicle currently in development to serve as NASA's premiere launch vehicle for space exploration. The Space Launch System is a multistage rocket with two Solid Rocket Boosters and multiple payloads, including the Multi-Purpose Crew Vehicle. Planned Space Launch System destinations include near-Earth asteroids, the Moon, Mars, and Lagrange points. The Space Launch System is a complex system with many subsystems, requiring considerable systems engineering and integration. To this end, state machine analysis offers a method to support engineering and operational e orts, identify and avert undesirable or potentially hazardous system states, and evaluate system requirements. Finite State Machines model a system as a finite number of states, with transitions between states controlled by state-based and event-based logic. State machines are a useful tool for understanding complex system behaviors and evaluating "what-if" scenarios. This work contributes to a state machine model of the Space Launch System developed at NASA Ames Research Center. The Space Launch System Solid Rocket Booster avionics and ignition subsystems are modeled using MATLAB/Stateflow software. This model is integrated into a larger model of Space Launch System avionics used for verification and validation of Space Launch System operating procedures and design requirements. This includes testing both nominal and o -nominal system states and command sequences.

  18. Performance and state-space analyses of systems using Petri nets

    NASA Technical Reports Server (NTRS)

    Watson, James Francis, III

    1992-01-01

    The goal of any modeling methodology is to develop a mathematical description of a system that is accurate in its representation and also permits analysis of structural and/or performance properties. Inherently, trade-offs exist between the level detail in the model and the ease with which analysis can be performed. Petri nets (PN's), a highly graphical modeling methodology for Discrete Event Dynamic Systems, permit representation of shared resources, finite capacities, conflict, synchronization, concurrency, and timing between state changes. By restricting the state transition time delays to the family of exponential density functions, Markov chain analysis of performance problems is possible. One major drawback of PN's is the tendency for the state-space to grow rapidly (exponential complexity) compared to increases in the PN constructs. It is the state space, or the Markov chain obtained from it, that is needed in the solution of many problems. The theory of state-space size estimation for PN's is introduced. The problem of state-space size estimation is defined, its complexities are examined, and estimation algorithms are developed. Both top-down and bottom-up approaches are pursued, and the advantages and disadvantages of each are described. Additionally, the author's research in non-exponential transition modeling for PN's is discussed. An algorithm for approximating non-exponential transitions is developed. Since only basic PN constructs are used in the approximation, theory already developed for PN's remains applicable. Comparison to results from entropy theory show the transition performance is close to the theoretic optimum. Inclusion of non-exponential transition approximations improves performance results at the expense of increased state-space size. The state-space size estimation theory provides insight and algorithms for evaluating this trade-off.

  19. The transition to the metallic state in low density hydrogen

    SciTech Connect

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-21

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

  20. The transition to the metallic state in low density hydrogen

    SciTech Connect

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-18

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.

  1. Detection of the MW Transition Between Ortho and Para States

    NASA Astrophysics Data System (ADS)

    Kanamori, Hideto; Dehghani, Zeinab Tafti; Mizoguchi, Asao; Endo, Yasuki

    2017-06-01

    Thorough the detailed analysis of the hyperfine resolved rotational transitions, we have been pointed out that there exists not a little interaction between ortho and para states in the molecular Hamiltonian of S_2Cl_2. Using the ortho-para mixed molecular wavefunctions derived from the Hamiltonian, we calculated the transition moment and frequency of the ortho-para forbidden transitions in the cm- and mm-wave region, and picked up some promising candidate transitions for the spectroscopic detection. In the experiment, the S_2Cl_2 vapor with Ar buffer gas in a supersonic jet condition was used with FTMW spectrometer at National Chiao Tung University. As a result, seven hyperfine resolved rotational transitions in the cm-wave region were detected as the ortho-para transition at the predicted frequency within the experimental error range. The observed intensity was 10^{-3} smaller than that of an allowed transition, which is also consistent with the prediction. This is the first time the electric dipole transition between ortho and para states has been detected in a free isolated molecule. A. Mizoguchi, S. Ota, H. Kanamori, Y. Sumiyoshi, and Y. Endo, J. Mol. Spectrosc, 250, 86 (2008) Z. T. Dehghani, S. Ota, A. Mizoguchi and H. Kanamori, J. Phys. Chem. A, 117(39), 10041, (2013)

  2. State-to-state reaction probabilities within the quantum transition state framework.

    PubMed

    Welsch, Ralph; Huarte-Larrañaga, Fermín; Manthe, Uwe

    2012-02-14

    Rigorous quantum dynamics calculations of reaction rates and initial state-selected reaction probabilities of polyatomic reactions can be efficiently performed within the quantum transition state concept employing flux correlation functions and wave packet propagation utilizing the multi-configurational time-dependent Hartree approach. Here, analytical formulas and a numerical scheme extending this approach to the calculation of state-to-state reaction probabilities are presented. The formulas derived facilitate the use of three different dividing surfaces: two dividing surfaces located in the product and reactant asymptotic region facilitate full state resolution while a third dividing surface placed in the transition state region can be used to define an additional flux operator. The eigenstates of the corresponding thermal flux operator then correspond to vibrational states of the activated complex. Transforming these states to reactant and product coordinates and propagating them into the respective asymptotic region, the full scattering matrix can be obtained. To illustrate the new approach, test calculations study the D + H(2)(ν, j) → HD(ν', j') + H reaction for J = 0. © 2012 American Institute of Physics

  3. Space and time renormalization in phase transition dynamics

    DOE PAGES

    Francuz, Anna; Dziarmaga, Jacek; Gardas, Bartłomiej; ...

    2016-02-18

    Here, when a system is driven across a quantum critical point at a constant rate, its evolution must become nonadiabatic as the relaxation time τ diverges at the critical point. According to the Kibble-Zurek mechanism (KZM), the emerging post-transition excited state is characterized by a finite correlation length ξˆ set at the time tˆ=τˆ when the critical slowing down makes it impossible for the system to relax to the equilibrium defined by changing parameters. This observation naturally suggests a dynamical scaling similar to renormalization familiar from the equilibrium critical phenomena. We provide evidence for such KZM-inspired spatiotemporal scaling by investigatingmore » an exact solution of the transverse field quantum Ising chain in the thermodynamic limit.« less

  4. Space and time renormalization in phase transition dynamics

    SciTech Connect

    Francuz, Anna; Dziarmaga, Jacek; Gardas, Bartłomiej; Zurek, Wojciech H.

    2016-02-18

    Here, when a system is driven across a quantum critical point at a constant rate, its evolution must become nonadiabatic as the relaxation time τ diverges at the critical point. According to the Kibble-Zurek mechanism (KZM), the emerging post-transition excited state is characterized by a finite correlation length ξˆ set at the time tˆ=τˆ when the critical slowing down makes it impossible for the system to relax to the equilibrium defined by changing parameters. This observation naturally suggests a dynamical scaling similar to renormalization familiar from the equilibrium critical phenomena. We provide evidence for such KZM-inspired spatiotemporal scaling by investigating an exact solution of the transverse field quantum Ising chain in the thermodynamic limit.

  5. Reaction dynamics: The view from a transition state

    NASA Astrophysics Data System (ADS)

    Continetti, Robert E.

    2017-10-01

    Ejecting electrons from negative ions using light can create structures that very closely resemble the transition states of bimolecular reactions. Now, using this technique, trapped quantum states, or 'resonances', have been observed in a seven-atom reaction, and theory has been shown to be up to the task of capturing such complex phenomena.

  6. New York State's Transition to Stability: The Demographic Outlook.

    ERIC Educational Resources Information Center

    Morrison, Peter A.

    The paper highlights economic and social problems that current population trends in New York State are likely to create. Major features of population change in New York are: (1) transition from steady growth to near stability; (2) an end to metropolitan growth statewide and the onset of decline in four of the state's ten Standard Metropolitan…

  7. Densification and state transition across the Missouri Ozarks landscape

    Treesearch

    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. Strain glass state as the boundary of two phase transitions

    PubMed Central

    Zhou, Zhijian; Cui, Jian; Ren, Xiaobing

    2015-01-01

    A strain glass state was found to be located between B2-B19’ (cubic to monoclinic) phase transition and B2-R (cubic to rhombohedral) phase transition in Ti49Ni51 alloys after aging process. After a short time aging, strong strain glass transition was observed, because the size of the precipitates is small, which means the strain field induced by the precipitates is isotropic and point-defect-like, and the distribution of the precipitates is random. After a long time aging, the average size of the precipitates increases. The strong strain field induced by the precipitates around them forces the symmetry of the matrix materials to conform to the symmetry of the crystalline structure of the precipitates, which results in the new phase transition. The experiment shows that there exists no well-defined boundary in the evolution from the strain glass transition to the new phase transition. Due to its generality, this glass mediated phase transition divergence scheme can be applied to other proper material systems to induce a more important new phase transition path, which can be useful in the field of phase transition engineering. PMID:26307500

  9. Typology of State Types: Persistence and Transition

    DTIC Science & Technology

    2015-04-28

    Tanzania, Uganda, and Zambia ) function with sufficient authority and legitimacy, but are handicapped by poor capacity. Most of these states reside in...3.38 6.01 4.89 I M I M Tanzania 5.04 5.28 6.12 5.48 I M Uganda 5.93 5.95 6.32 6.06 F S I M Zambia 4.79 5.32 6.63 5.58 I

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

    PubMed

    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.

  11. Variation in Event-Related Potentials by State Transitions.

    PubMed

    Higashi, Hiroshi; Minami, Tetsuto; Nakauchi, Shigeki

    2017-01-01

    The probability of an event's occurrence affects event-related potentials (ERPs) on electroencephalograms. The relation between probability and potentials has been discussed by using a quantity called surprise that represents the self-information that humans receive from the event. Previous studies have estimated surprise based on the probability distribution in a stationary state. Our hypothesis is that state transitions also play an important role in the estimation of surprise. In this study, we compare the effects of surprise on the ERPs based on two models that generate an event sequence: a model of a stationary state and a model with state transitions. To compare these effects, we generate the event sequences with Markov chains to avoid a situation that the state transition probability converges with the stationary probability by the accumulation of the event observations. Our trial-by-trial model-based analysis showed that the stationary probability better explains the P3b component and the state transition probability better explains the P3a component. The effect on P3a suggests that the internal model, which is constantly and automatically generated by the human brain to estimate the probability distribution of the events, approximates the model with state transitions because Bayesian surprise, which represents the degree of updating of the internal model, is highly reflected in P3a. The global effect reflected in P3b, however, may not be related to the internal model because P3b depends on the stationary probability distribution. The results suggest that an internal model can represent state transitions and the global effect is generated by a different mechanism than the one for forming the internal model.

  12. Variation in Event-Related Potentials by State Transitions

    PubMed Central

    Higashi, Hiroshi; Minami, Tetsuto; Nakauchi, Shigeki

    2017-01-01

    The probability of an event's occurrence affects event-related potentials (ERPs) on electroencephalograms. The relation between probability and potentials has been discussed by using a quantity called surprise that represents the self-information that humans receive from the event. Previous studies have estimated surprise based on the probability distribution in a stationary state. Our hypothesis is that state transitions also play an important role in the estimation of surprise. In this study, we compare the effects of surprise on the ERPs based on two models that generate an event sequence: a model of a stationary state and a model with state transitions. To compare these effects, we generate the event sequences with Markov chains to avoid a situation that the state transition probability converges with the stationary probability by the accumulation of the event observations. Our trial-by-trial model-based analysis showed that the stationary probability better explains the P3b component and the state transition probability better explains the P3a component. The effect on P3a suggests that the internal model, which is constantly and automatically generated by the human brain to estimate the probability distribution of the events, approximates the model with state transitions because Bayesian surprise, which represents the degree of updating of the internal model, is highly reflected in P3a. The global effect reflected in P3b, however, may not be related to the internal model because P3b depends on the stationary probability distribution. The results suggest that an internal model can represent state transitions and the global effect is generated by a different mechanism than the one for forming the internal model. PMID:28289380

  13. Solid state neutron dosimeter for space applications

    SciTech Connect

    Nagarkar, V.; Entine, G.; Stoppel, P.; Cirignano, L. ); Swinehart, P. )

    1992-08-01

    One of the most important contributions to the radiation exposure of astronauts engaged in space flight is the significant flux of high energy neutrons arising from both primary and secondary sources of ionizing radiation. Under NASA sponsorship, the authors are developing a solid state neutron sensor capable of being incorporated into a very compact, flight instrument to provide high quality real time measurement of this important radiation flux. The dosimeter uses a special, high neutron sensitivity, PIN diode that is insensitive t the other forms of ionizing radiation. The dosimeter will have the ability to measure and record neutron dose over a range of 50 microgray to tens of milligrays (5 millirads to several rads) over a flight of up to 30 days. the performance characteristics of the PIN diode with a detailed description of the overall dosimeter is presented. in this paper.

  14. Monitoring mortality: a state-space approach.

    PubMed

    Dejong, P; Boyle, P P

    1983-09-01

    "A state-space model is developed which provides estimates of decrements in a dynamic environment. The model integrates the actual unfolding experience and a priori or Bayesian views of the rates. The estimates of present rates and predicted future rates are continually updated and associated standard errors have simple expressions. The model is described and applied in the context of mortality estimation but it should prove useful in other actuarial applications. The approach is particularly suitable for dynamic environments where data are scarce and updated parameter estimates are required on a regular basis. To illustrate the method it is used to monitor the unfolding mortality experience of the retired lives under an actual pension plan." excerpt

  15. Glycosidase inhibition: assessing mimicry of the transition state

    PubMed Central

    2010-01-01

    Glycoside hydrolases, the enzymes responsible for hydrolysis of the glycosidic bond in di-, oligo- and polysaccharides, and glycoconjugates, are ubiquitous in Nature and fundamental to existence. The extreme stability of the glycosidic bond has meant these enzymes have evolved into highly proficient catalysts, with an estimated 1017 fold rate enhancement over the uncatalysed reaction. Such rate enhancements mean that enzymes bind the substrate at the transition state with extraordinary affinity; the dissociation constant for the transition state is predicted to be 10–22 M. Inhibition of glycoside hydrolases has widespread application in the treatment of viral infections, such as influenza and HIV, lysosomal storage disorders, cancer and diabetes. If inhibitors are designed to mimic the transition state, it should be possible to harness some of the transition state affinity, resulting in highly potent and specific drugs. Here we examine a number of glycosidase inhibitors which have been developed over the past half century, either by Nature or synthetically by man. A number of criteria have been proposed to ascertain which of these inhibitors are true transition state mimics, but these features have only be critically investigated in a very few cases. PMID:20066263

  16. Transitivity, Space, and Hand: The Spatial Grounding of Syntax.

    PubMed

    Boiteau, Timothy W; Almor, Amit

    2017-05-01

    Previous research has linked the concept of number and other ordinal series to space via a spatially oriented mental number line. In addition, it has been shown that in visual scene recognition and production, speakers of a language with a left-to-right orthography respond faster to and tend to draw images in which the agent of an action is located to the left of the patient. In this study, we aim to bridge these two lines of research by employing a novel method that measures the spatial bias produced by transitive sentences that use a wide variety of abstract and concrete verbs. Across four experiments, participants read sentences and then responded to probe words appearing on either the left or right sides of the screen. Probe words consisted of agents, patients, other words in the sentence, or newly encountered words. We found consistent lateral biases to responding to agents and patients, which appears to be independent of order of mention in the sentence but which does reflect a correspondence between position in the sentence and role in the causal sequence of the action. Our results also show that this spatial bias is driven by the use of the hands in two different ways: The left hand shows a greater sensitivity to the spatial effect than the right hand, and vocal responses produce no spatial effect. Copyright © 2016 Cognitive Science Society, Inc.

  17. The transition to the metallic state in low density hydrogen

    DOE PAGES

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; ...

    2015-11-18

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmore » order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.« less

  18. NASA's Space Launch Transitions: From Design to Production

    NASA Technical Reports Server (NTRS)

    Askins, Bruce; Robinson, Kimberly

    2016-01-01

    NASA's Space Launch System (SLS) successfully completed its Critical Design Review (CDR) in 2015, a major milestone on the journey to an unprecedented era of exploration for humanity. CDR formally marked the program's transition from design to production phase just four years after the program's inception and the first such milestone for a human launch vehicle in 40 years. While challenges typical of a complex development program lie ahead, CDR evaluators concluded that the design is technically and programmatically sound and ready to press forward to Design Certification Review (DCR) and readiness for launch of Exploration Mission 1 (EM-1) in the 2018 timeframe. SLS is prudently based on existing propulsion systems, infrastructure and knowledge with a clear, evolutionary path as required by mission needs. In its initial configuration, designated Block I, SLS will a minimum of 70 metric tons (t) of payload to low Earth orbit (LEO). It can evolve to a 130 t payload capacity by upgrading its engines, boosters, and upper stage, dramatically increasing the mass and volume of human and robotic exploration while decreasing mission risk, increasing safety, and simplifying ground and mission operations. CDR was the central programmatic accomplishment among many technical accomplishments that will be described in this paper. The government/industry SLS team successfully test fired a flight-like five-segment solid rocket motor, as well as seven hotfire development tests of the RS-25 core stage engine. The majority of the major test article and flight barrels, rings, and domes for the core stage liquid oxygen, liquid hydrogen, engine section, intertank, and forward skirt were manufactured at NASA's Michoud Assembly Facility. Renovations to the B-2 test stand for stage green run testing were completed at NASA Stennis Space Center. Core stage test stands are rising at NASA Marshall Space Flight Center. The modified Pegasus barge for core stage transportation from manufacturing

  19. NASA's Space Launch System Transitions From Design To Production

    NASA Technical Reports Server (NTRS)

    Askins, Bruce R.; Robinson, Kimberly F.

    2016-01-01

    NASA's Space Launch System (SLS) successfully completed its Critical Design Review (CDR) in 2015, a major milestone on the journey to an unprecedented era of exploration for humanity. CDR formally marked the program's transition from design to production phase just four years after the program's inception and the first such milestone for a human launch vehicle in 40 years. While challenges typical of a complex development program lie ahead, CDR evaluators concluded that the design is technically and programmatically sound and ready to press forward to Design Certification Review (DCR) and readiness for launch of Exploration Mission 1 (EM-1) in the 2018 timeframe. SLS is prudently based on existing propulsion systems, infrastructure and knowledge with a clear, evolutionary path as required by mission needs. In its initial configuration, designated Block 1, SLS will a minimum of 70 metric tons (t) (154,324 pounds) of payload to low Earth orbit (LEO). It will evolve to a 130 t (286,601 pound) payload capacity by upgrading its engines, boosters, and upper stage, dramatically increasing the mass and volume of human and robotic exploration while decreasing mission risk, increasing safety, and simplifying ground and mission operations. CDR was the central programmatic accomplishment among many technical accomplishments that will be described in this paper. The government/industry SLS team successfully test-fired a flight-like five-segment solid rocket motor, as well as seven hotfire development tests of the RS-25 core stage engine. The majority of the major test article and flight barrels, rings, and domes for the core stage liquid oxygen, liquid hydrogen, engine section, intertank, and forward skirt were manufactured at NASA's Michoud Assembly Facility in New Orleans, Louisiana. Renovations to the B-2 test stand for stage green run testing were completed at NASA's Stennis Space Center (SSC), near Bay St. Louis, Mississippi. Core stage test stands are reaching completion

  20. Reshaping the College Transition: Early College Readiness Assessments and Transition Curricula in Four States. A State Policy Report

    ERIC Educational Resources Information Center

    Barnett, Elisabeth A.; Fay, Maggie P.; Trimble, Madeline Joy; Pheatt, Lara

    2013-01-01

    Based largely on interviews with stakeholders in California, New York, Tennessee, and West Virginia, this report describes how these states have established initiatives related to early college readiness assessments and transition curricula. It then compares the development of these interventions across states and identifies factors that have…

  1. Topological Lifshitz transitions

    NASA Astrophysics Data System (ADS)

    Volovik, G. E.

    2017-01-01

    Different types of Lifshitz transitions are governed by topology in momentum space. They involve the topological transitions with the change of topology of Fermi surfaces, Weyl and Dirac points, nodal lines, and also the transitions between the fully gapped states.

  2. A Markovian state-space framework for integrating flexibility into space system design decisions

    NASA Astrophysics Data System (ADS)

    Lafleur, Jarret M.

    The past decades have seen the state of the art in aerospace system design progress from a scope of simple optimization to one including robustness, with the objective of permitting a single system to perform well even in off-nominal future environments. Integrating flexibility, or the capability to easily modify a system after it has been fielded in response to changing environments, into system design represents a further step forward. One challenge in accomplishing this rests in that the decision-maker must consider not only the present system design decision, but also sequential future design and operation decisions. Despite extensive interest in the topic, the state of the art in designing flexibility into aerospace systems, and particularly space systems, tends to be limited to analyses that are qualitative, deterministic, single-objective, and/or limited to consider a single future time period. To address these gaps, this thesis develops a stochastic, multi-objective, and multi-period framework for integrating flexibility into space system design decisions. Central to the framework are five steps. First, system configuration options are identified and costs of switching from one configuration to another are compiled into a cost transition matrix. Second, probabilities that demand on the system will transition from one mission to another are compiled into a mission demand Markov chain. Third, one performance matrix for each design objective is populated to describe how well the identified system configurations perform in each of the identified mission demand environments. The fourth step employs multi-period decision analysis techniques, including Markov decision processes from the field of operations research, to find efficient paths and policies a decision-maker may follow. The final step examines the implications of these paths and policies for the primary goal of informing initial system selection. Overall, this thesis unifies state-centric concepts of

  3. United States/Russia Space Cooperation Documentary

    NASA Technical Reports Server (NTRS)

    1993-01-01

    This video documents the initiative to develop a multinational, permanent space research laboratory. Historical background on the U.S. and Soviet manned space flight program as well as joint efforts such as the Apollo-Soyuz link up is shown. The current initiative will begin with collaborative missions involving NASA's space shuttle and Russia's Mir space station, and culminate in a permanently manned space station involving the U.S., Russia, Japan, Canada, and ESA. Shown are computer simulations of the proposed space station. Commentary is provided by the NASA administrator, former astronauts, cosmonauts, and Russian and American space experts.

  4. United States/Russia Space Cooperation Documentary

    NASA Technical Reports Server (NTRS)

    1993-01-01

    This video documents the initiative to develop a multinational, permanent space research laboratory. Historical background on the U.S. and Soviet manned space flight program as well as joint efforts such as the Apollo-Soyuz link up is shown. The current initiative will begin with collaborative missions involving NASA's space shuttle and Russia's Mir space station, and culminate in a permanently manned space station involving the U.S., Russia, Japan, Canada, and ESA. Shown are computer simulations of the proposed space station. Commentary is provided by the NASA administrator, former astronauts, cosmonauts, and Russian and American space experts.

  5. Exploring the phase space of multiple states in highly turbulent Taylor-Couette flow

    NASA Astrophysics Data System (ADS)

    van der Veen, Roeland C. A.; Huisman, Sander G.; Dung, On-Yu; Tang, Ho L.; Sun, Chao; Lohse, Detlef

    2016-06-01

    We investigate the existence of multiple turbulent states in highly turbulent Taylor-Couette flow in the range of Ta =1011 to 9 ×1012 by measuring the global torques and the local velocities while probing the phase space spanned by the rotation rates of the inner and outer cylinders. The multiple states are found to be very robust and are expected to persist beyond Ta =1013 . The rotation ratio is the parameter that most strongly controls the transitions between the flow states; the transitional values only weakly depend on the Taylor number. However, complex paths in the phase space are necessary to unlock the full region of multiple states. By mapping the flow structures for various rotation ratios in a Taylor-Couette setup with an equal radius ratio but a larger aspect ratio than before, multiple states are again observed. Here they are characterized by even richer roll structure phenomena, including an antisymmetrical roll state.

  6. Bacteriorhodopsin folds through a poorly organized transition state.

    PubMed

    Schlebach, Jonathan P; Woodall, Nicholas B; Bowie, James U; Park, Chiwook

    2014-11-26

    The folding mechanisms of helical membrane proteins remain largely uncharted. Here we characterize the kinetics of bacteriorhodopsin folding and employ φ-value analysis to explore the folding transition state. First, we developed and confirmed a kinetic model that allowed us to assess the rate of folding from SDS-denatured bacteriorhodopsin (bRU) and provides accurate thermodynamic information even under influence of retinal hydrolysis. Next, we obtained reliable φ-values for 16 mutants of bacteriorhodopsin with good coverage across the protein. Every φ-value was less than 0.4, indicating the transition state is not uniquely structured. We suggest that the transition state is a loosely organized ensemble of conformations.

  7. Efficient softest mode finding in transition states calculations.

    PubMed

    Leng, Jing; Gao, Weiguo; Shang, Cheng; Liu, Zhi-Pan

    2013-03-07

    Transition states are fundamental to understanding the reaction dynamics qualitatively in chemical physics. To date various methods of first principle location of the transition states have been developed. In the absence of the knowledge of the final structure, the softest-mode following method climbs up to a transition state without calculating the Hessian matrix. One weakness of this kind of approaches is that the number of rotations to determine the softest mode is usually unpredictable. In this paper, we propose a locally optimal search direction finding algorithm, namely LOR, which is an extension of the traditional conjugate gradient method without additional calculations of the forces. We also show that the translation of forces improves the numerical stability. Experiments for the Baker test system show that the proposed algorithm is much faster than the original dimer conjugate gradient method.

  8. Elasticity of the transition state for oligonucleotide hybridization

    PubMed Central

    Whitley, Kevin D.; Comstock, Matthew J.; Chemla, Yann R.

    2017-01-01

    Despite its fundamental importance in cellular processes and abundant use in biotechnology, we lack a detailed understanding of the kinetics of nucleic acid hybridization. In particular, the identity of the transition state, which determines the kinetics of the two-state reaction, remains poorly characterized. Here, we used optical tweezers with single-molecule fluorescence to observe directly the binding and unbinding of short oligonucleotides (7–12 nt) to a complementary strand held under constant force. Binding and unbinding rate constants measured across a wide range of forces (1.5–20 pN) deviate from the exponential force dependence expected from Bell's equation. Using a generalized force dependence model, we determined the elastic behavior of the transition state, which we find to be similar to that of the pure single-stranded state. Our results indicate that the transition state for hybridization is visited before the strands form any significant amount of native base pairs. Such a transition state supports a model in which the rate-limiting step of the hybridization reaction is the alignment of the two strands prior to base pairing. PMID:27903889

  9. OptZyme: Computational Enzyme Redesign Using Transition State Analogues

    PubMed Central

    Grisewood, Matthew J.; Gifford, Nathanael P.; Pantazes, Robert J.; Li, Ye; Cirino, Patrick C.; Janik, Michael J.; Maranas, Costas D.

    2013-01-01

    OptZyme is a new computational procedure for designing improved enzymatic activity (i.e., kcat or kcat/KM) with a novel substrate. The key concept is to use transition state analogue compounds, which are known for many reactions, as proxies for the typically unknown transition state structures. Mutations that minimize the interaction energy of the enzyme with its transition state analogue, rather than with its substrate, are identified that lower the transition state formation energy barrier. Using Escherichia coli β-glucuronidase as a benchmark system, we confirm that KM correlates (R2 = 0.960) with the computed interaction energy between the enzyme and the para-nitrophenyl- β, D-glucuronide substrate, kcat/KM correlates (R2 = 0.864) with the interaction energy of the transition state analogue, 1,5-glucarolactone, and kcat correlates (R2 = 0.854) with a weighted combination of interaction energies with the substrate and transition state analogue. OptZyme is subsequently used to identify mutants with improved KM, kcat, and kcat/KM for a new substrate, para-nitrophenyl- β, D-galactoside. Differences between the three libraries reveal structural differences that underpin improving KM, kcat, or kcat/KM. Mutants predicted to enhance the activity for para-nitrophenyl- β, D-galactoside directly or indirectly create hydrogen bonds with the altered sugar ring conformation or its substituents, namely H162S, L361G, W549R, and N550S. PMID:24116038

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

    PubMed

    Numazawa, Satoshi; Smith, Roger

    2011-10-01

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

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

    NASA Astrophysics Data System (ADS)

    Numazawa, Satoshi; Smith, Roger

    2011-10-01

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

  12. Transitioning From Space Physics Research to Space Weather Application at The Johns Hopkins University Applied Physics Laboratory (JHU/APL)

    NASA Astrophysics Data System (ADS)

    Meng, C. I.

    2003-12-01

    The ability to monitor and predict our near-Earth space environment ("space weather") lags its sister discipline of terrestrial weather studies by years, in both observational and forecast capabilities. However, with current rapid progress in space physics research, and with current and near-future space environment sensors on research and operational satellites, the space weather operational community can reach new levels of maturity. A rapid transition of scientific research results into prototype operational products is especially important. This paper addresses the concept of rapid transition and presents examples carried out recently by scientists at JHU/APL, such as: OVATION (Oval Variation, Assessment, Tracking, Intensity and Online Nowcasting), and real-time geomagnetic activity nowcasting using observations from limited ground magnetometer stations. Several potential future application projects will be discussed as well; these space-environment products are designed to coincide with operationally significant events, such as communication outages or space object tracking.

  13. Global Infrared Observations of Roughness Induced Transition on the Space Shuttle Orbiter

    NASA Technical Reports Server (NTRS)

    Horvath, Thomas J.; Zalameda, Joseph N.; Wood, William A.; Berry, Scott A.; Schwartz, Richard J.; Dantowitz, Ronald F.; Spisz, Thomas S.; Taylor, Jeff C.

    2012-01-01

    High resolution infrared observations made from a mobile ground based optical system captured the laminar-to-turbulent boundary layer transition process as it occurred during Space Shuttle Endeavour's return to earth following its final mission in 2011. The STS-134 imagery was part of a larger effort to demonstrate an emerging and reliable non-intrusive global thermal measurement capability and to complement a series of boundary layer transition flight experiments that were flown on the Shuttle. The STS-134 observations are believed to be the first time that the development and movement of a hypersonic boundary layer transition front has been witnessed in flight over the entire vehicle surface and in particular, at unprecedented spatial resolution. Additionally, benchmark surface temperature maps of the Orbiter lower surface collected over multiple flights and spanning a Mach range of 18 to 6 are now available and represent an opportunity for collaborative comparison with computational techniques focused on hypersonic transition and turbulence modeling. The synergy of the global temperature maps with the companion in-situ thermocouple measurements serve as an example of the effective leveraging of resources to achieve a common goal of advancing our understanding of the complex nature of high Mach number transition. It is shown that quantitative imaging can open the door to a multitude of national and international opportunities for partnership associated with flight-testing and subsequent validation of numerical simulation techniques. The quantitative imaging applications highlighted in this paper offer unique and complementary flight measurement alternatives and suggest collaborative instrumentation opportunities to advance the state of the art in transition prediction and maximize the return on investment in terms of developmental flight tests for future vehicle designs.

  14. Europe/United States space activities

    NASA Technical Reports Server (NTRS)

    Bainum, P. M. (Editor); Von Bun, F. (Editor)

    1985-01-01

    Among the topics discussed are: the Olympus satellite program; trends in the Italian space technology; and ESA Space Station planning. Consideration is also given to cooperative international programs, including the Eurostar platform, the Tethered Satellite System, and the SPAS system; space science and applications programs; and the development of next generation space propulsion systems. Among the specific propulsion technologies discussed are: LOX/LR2 engines; the Ariane 5 solid propellant booster; and propulsion systems for earth-to-orbit vehicles.

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

    NASA Astrophysics Data System (ADS)

    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.

  16. Steady-state plasma transition in the Venus ionosheath

    NASA Technical Reports Server (NTRS)

    Perez-De-tejada, H.; Intriligator, D. S.; Strangeway, R. J.

    1991-01-01

    The results of an extended analysis of the plasma and electric field data of the Pioneer Venus Orbiter (PVO) are presented. The persistent presence of a plasma transition embedded in the flanks of the Venus ionosheath between the bow shock and the ionopause is reported. This transition is identified by the repeated presence of characteristic bursts in the 30 kHz channel of the electric field detector of the PVO. The observed electric field signals coincide with the onset of different plasma conditions in the inner ionosheath where more rarified plasma fluxes are measured. The repeated identification of this intermediate ionosheath transition in the PVO data indicates that it is present as a steady state feature of the Venus plasma environment. The distribution of PVO orbits in which the transition is observed suggests that it is more favorably detected in the vicinity of and downstream from the terminator.

  17. Granger causality for state-space models

    NASA Astrophysics Data System (ADS)

    Barnett, Lionel; Seth, Anil K.

    2015-04-01

    Granger causality has long been a prominent method for inferring causal interactions between stochastic variables for a broad range of complex physical systems. However, it has been recognized that a moving average (MA) component in the data presents a serious confound to Granger causal analysis, as routinely performed via autoregressive (AR) modeling. We solve this problem by demonstrating that Granger causality may be calculated simply and efficiently from the parameters of a state-space (SS) model. Since SS models are equivalent to autoregressive moving average models, Granger causality estimated in this fashion is not degraded by the presence of a MA component. This is of particular significance when the data has been filtered, downsampled, observed with noise, or is a subprocess of a higher dimensional process, since all of these operations—commonplace in application domains as diverse as climate science, econometrics, and the neurosciences—induce a MA component. We show how Granger causality, conditional and unconditional, in both time and frequency domains, may be calculated directly from SS model parameters via solution of a discrete algebraic Riccati equation. Numerical simulations demonstrate that Granger causality estimators thus derived have greater statistical power and smaller bias than AR estimators. We also discuss how the SS approach facilitates relaxation of the assumptions of linearity, stationarity, and homoscedasticity underlying current AR methods, thus opening up potentially significant new areas of research in Granger causal analysis.

  18. Granger causality for state-space models.

    PubMed

    Barnett, Lionel; Seth, Anil K

    2015-04-01

    Granger causality has long been a prominent method for inferring causal interactions between stochastic variables for a broad range of complex physical systems. However, it has been recognized that a moving average (MA) component in the data presents a serious confound to Granger causal analysis, as routinely performed via autoregressive (AR) modeling. We solve this problem by demonstrating that Granger causality may be calculated simply and efficiently from the parameters of a state-space (SS) model. Since SS models are equivalent to autoregressive moving average models, Granger causality estimated in this fashion is not degraded by the presence of a MA component. This is of particular significance when the data has been filtered, downsampled, observed with noise, or is a subprocess of a higher dimensional process, since all of these operations-commonplace in application domains as diverse as climate science, econometrics, and the neurosciences-induce a MA component. We show how Granger causality, conditional and unconditional, in both time and frequency domains, may be calculated directly from SS model parameters via solution of a discrete algebraic Riccati equation. Numerical simulations demonstrate that Granger causality estimators thus derived have greater statistical power and smaller bias than AR estimators. We also discuss how the SS approach facilitates relaxation of the assumptions of linearity, stationarity, and homoscedasticity underlying current AR methods, thus opening up potentially significant new areas of research in Granger causal analysis.

  19. Topological properties of flat electroencephalography's state space

    NASA Astrophysics Data System (ADS)

    Ken, Tan Lit; Ahmad, Tahir bin; Mohd, Mohd Sham bin; Ngien, Su Kong; Suwa, Tohru; Meng, Ong Sie

    2016-02-01

    Neuroinverse problem are often associated with complex neuronal activity. It involves locating problematic cell which is highly challenging. While epileptic foci localization is possible with the aid of EEG signals, it relies greatly on the ability to extract hidden information or pattern within EEG signals. Flat EEG being an enhancement of EEG is a way of viewing electroencephalograph on the real plane. In the perspective of dynamical systems, Flat EEG is equivalent to epileptic seizure hence, making it a great platform to study epileptic seizure. Throughout the years, various mathematical tools have been applied on Flat EEG to extract hidden information that is hardly noticeable by traditional visual inspection. While these tools have given worthy results, the journey towards understanding seizure process completely is yet to be succeeded. Since the underlying structure of Flat EEG is dynamic and is deemed to contain wealthy information regarding brainstorm, it would certainly be appealing to explore in depth its structures. To better understand the complex seizure process, this paper studies the event of epileptic seizure via Flat EEG in a more general framework by means of topology, particularly, on the state space where the event of Flat EEG lies.

  20. Correlated transition between two activity states of neurons

    NASA Astrophysics Data System (ADS)

    Uchida, Go; Fukuda, Mitsuhiro; Tanifuji, Manabu

    2006-03-01

    In order to understand the dynamical properties of a neural network, it is important to characterize the relation between spike trains of two neurons in the network. In this study, we show that in some neuron pairs in inferior temporal cortices of macaque monkeys, spike trains of a pair are described by a two-dimensional Poisson process whose means are modulated by a common two-state Markov process. The common two-state Markov process describes a correlated state transition between firing and nonfiring states of the constituent neurons of the pair.

  1. Transition state theory for laser-driven reactions

    SciTech Connect

    Kawai, Shinnosuke; Bandrauk, Andre D.; Jaffe, Charles; Bartsch, Thomas; Palacian, Jesus; Uzer, T.

    2007-04-28

    Recent developments in transition state theory brought about by dynamical systems theory are extended to time-dependent systems such as laser-driven reactions. Using time-dependent normal form theory, the authors construct a reaction coordinate with regular dynamics inside the transition region. The conservation of the associated action enables one to extract time-dependent invariant manifolds that act as separatrices between reactive and nonreactive trajectories and thus make it possible to predict the ultimate fate of a trajectory. They illustrate the power of our approach on a driven Henon-Heiles system, which serves as a simple example of a reactive system with several open channels. The present generalization of transition state theory to driven systems will allow one to study processes such as the control of chemical reactions through laser pulses.

  2. Catching Up on State Transitions in Cygnus X-1

    NASA Technical Reports Server (NTRS)

    Boeck, Moritz; Hanke, Manfred; Wilms, Joern; Pirner, Stefan; Grinberg, Victoria; Markoff, Sera; Pottschmidt, Katja; Nowak, Michael A.; Pooley, Guy

    2008-01-01

    In 2005 February we observed Cygnus X-1 over a period of 10 days quasi-continuously with the Rossi X-ray Timing Explorer and the Ryle telescope. We present the results of the spectral and timing analysis on a timescale of 90 min and show that the behavior of Cyg X-1 is similar to that found during our years long monitoring campaign. As a highlight we present evidence for a full transition from the hard to the soft state that happened during less than three hours. The observation provided a more complete picture of a state transition than before, especially concerning the evolution of the time lags, due to unique transition coverage and analysis with high time resolution.

  3. Critical behavior of the absorbing state transition in the contact process with relaxing immunization

    NASA Astrophysics Data System (ADS)

    Cruz, Claudia P. T.; Lyra, M. L.; Fulco, U. L.; Corso, Gilberto

    2012-11-01

    We introduce a model for the Contact Process with relaxing immunization CPRI. In this model, local memory is introduced by a time and space dependence of the contamination probability. The model has two parameters: a typical immunization time τ and a maximum contamination probability a. The system presents an absorbing state phase transition whenever the contamination probability a is above a minimum threshold. For short immunization times, the system evolves to a statistically stationary active state. Above τc(a), immunization predominates and the system evolves to the absorbing vacuum state. We employ a finite-size scaling analysis to show that the transition belongs to the standard directed percolation universality class. The critical immunization time diverges in the limit of a→1. In this regime, the density of active sites decays exponentially as τ increases, but never reaches the vacuum state in the thermodynamic limit.

  4. Metal-insulator transition near a superconducting state

    NASA Astrophysics Data System (ADS)

    Kaveh, M.; Mott, N. F.

    1992-03-01

    We show that when the metal-insulation transition occurs near a superconducting state it results in a different critical behavior from that of amorphous metals or uncompensated doped semiconductors. This difference results from the enhancement of the effective electron-electron interaction caused by fluctuations to the superconducting state. This explains the recent experiments of Micklitz and co-workers on amorphous superconducting mixtures Ga-Ar and Bi-Kr.

  5. Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers.

    PubMed

    Lundberg, Marcus; Siegbahn, Per E M

    2005-05-26

    Electron-transfer reactions in eight mixed-valence manganese dimers are studied using B3LYP. One of the dimers is a model of the active site of manganese catalase, while another represents a basic building block of the oxygen-evolving complex in photosystem II. The adiabatic reactions are characterized by fully optimized transition states where the single imaginary frequency represents the electron-transfer coordinate. When there is antiferromagnetic coupling between different high-spin centers, electron transfer must be accompanied by a spin transition. Spin transitions are characterized by minimum-energy crossing points between spin surfaces. Three reaction mechanisms have been investigated. First, a single-step reaction where spin flip is concerted with electron transfer. Second, an initial transition to a center with intermediate spin that can be followed by electron transfer. Third, an initial transition to a ferromagnetic state from which the electron can be transferred adiabatically. The complexes prefer the third route with rate-determining barriers ranging from 5.7 kcal/mol to 17.2 kcal/mol for different complexes. The origins of these differences are discussed in terms of oxidation states and ligand environments. Many DFT functionals overestimate charge-transfer interactions, but for the present complexes, the error should be limited because of short Mn-Mn distances.

  6. Current status of the state-and-transition framework

    USDA-ARS?s Scientific Manuscript database

    State-and-transition models (STM) have been widely adopted as a tool for explaining plant community dynamics and response to disturbance within rangeland ecosystems. Our understanding of the STM concepts has advanced substantially since they were introduced by Westoby et al. (1989) and modified by ...

  7. State Accountability in the Transition to Common Core. Updated

    ERIC Educational Resources Information Center

    Sears, Victoria

    2014-01-01

    The Common Core is at a critical juncture. While many surveys show that support for the standards themselves remains strong, implementation has not been without major challenges. "State Accountability in the Transition to Common Core," a new policy brief from the Thomas B. Fordham Institute, provides cautionary advice about what key…

  8. Spatially-explicit representation of state-and-transition models

    USDA-ARS?s Scientific Manuscript database

    The broad-scale assessment of natural resource conditions (e.g., rangeland health, restoration needs) requires knowledge of their spatial distribution. We argue that creating a database that links state-and-transition models (STMs) to spatial units is a valuable management tool for structuring groun...

  9. Practical guidance for developing state-and-transition models

    USDA-ARS?s Scientific Manuscript database

    State-and-transition models (STMs) are synthetic descriptions of the dynamics of vegetation and surface soils occurring within specific ecological sites. STMs consist of a diagram and narratives that describe the dynamics and its causes. STMs are developed using a broad array of evidence including h...

  10. Specificity in Transition State Binding: The Pauling Model Revisited

    PubMed Central

    Amyes, Tina L.; Richard, John P.

    2013-01-01

    Linus Pauling proposed that the large rate accelerations for enzymes are due to the high specificity of the protein catalyst for binding the reaction transition state. The observation that stable analogs of the transition states for enzymatic reactions often act as tight-binding binding inhibitors provided early support for this simple and elegant proposal. We review experimental results which support the proposal that Pauling’s model provides a satisfactory explanation for the rate accelerations for many heterolytic enzymatic reactions through high energy reaction intermediates, such as proton transfer and decarboxylation. Specificity in transition state binding is obtained when the total intrinsic binding energy of the substrate is significantly larger than the binding energy observed at the Michaelis complex. The results of recent studies to characterize the specificity in binding of the enolate oxygen at the transition state for the 1,3-isomerization reaction catalyzed by ketosteroid isomerase are reviewed. Interactions between pig heart succinyl-CoA:3-oxoacid coenzyme A transferase (SCOT) and the nonreacting portions of CoA are responsible for a rate increase of 3 × 1012-fold, which is close to the estimated total 5 × 1013-fold enzymatic rate acceleration. Studies that partition the interactions between SCOT and CoA into their contributing parts are reviewed. Interactions of the protein with the substrate phosphodianion group provide a ca. 12 kcal/mol stabilization of the transition state for the reactions catalyzed by triosephosphate isomerase, orotidine 5′-monophosphate decarboxylase and α-glycerol phosphate dehydrogenase. The interactions of these enzymes with the substrate piece phosphite dianion provide a 6 – 8 kcal/mol stabilization of the transition state for reaction of the appropriate truncated substrate. Enzyme activation by phosphite dianion reflects the higher dianion affinity for binding to the enzyme-transition state complex compared

  11. Theoretical analysis of droplet transition from Cassie to Wenzel state

    NASA Astrophysics Data System (ADS)

    Liu, Tian-Qing; Yan-Jie, Li; Xiang-Qin, Li; Wei, Sun

    2015-11-01

    Whether droplets transit from the Cassie to the Wenzel state (C-W) on a textured surface is the touchstone that the superhydrophobicity of the surface is still maintained. However, the C-W transition mechanism, especially the spontaneous transition of small droplets, is still not very clear to date. The interface free energy gradient of a small droplet is firstly proposed and derived as the driving force for its C-W evolution in this study based on the energy and gradient analysis. Then the physical and mathematical model of the C-W transition is found after the C-W driving force or transition pressure, the resistance, and the parameters of the meniscus beneath the droplet are formulated. The results show that the micro/nano structural parameters significantly affect the C-W driving force and resistance. The smaller the pillar diameter and pitch, the minor the C-W transition pressure, and the larger the resistance. Consequently, the C-W transition is difficult to be completed for the droplets on nano-textured surfaces. Meanwhile if the posts are too short, the front of the curved liquid-air interface below the droplet will touch the structural substrate easily even though the three phase contact line (TPCL) has not depinned. When the posts are high enough, the TPCL beneath the drop must move firstly before the meniscus can reach the substrate. As a result, the droplet on a textured surface with short pillars is easy to complete its C-W evolution. On the other hand, the smaller the droplet, the easier the C-W shift, since the transition pressure becomes larger, which well explains why an evaporating drop will collapse spontaneously from composite to Wenzel state. Besides, both intrinsic and advancing contact angles affect the C-W transition as well. The greater the two angles, the harder the C-W transition. In the end, the C-W transition parameters and the critical conditions measured in literatures are calculated and compared, and the calculations accord well with

  12. Theoretical calculations on electronic transitions for H/sub 3/, including Rydberg and transition state spectra

    SciTech Connect

    Petsalakis, I.D.; Theodorakopoulos, G.; Wright, J.S.

    1988-12-01

    MRD-CI calculations have been carried out on the ground and excited electronic states of H/sub 3/ for D/sub 3//sub h/, D/sub infinity//sub h/, C/sub infinity//sub v/, and C/sub 2//sub v/ geometries. Dipole transition moments between the various electronic states have been also obtained at the different geometries calculated. The present work provides accurate theoretical information relevant to the transition state spectroscopy of H+H/sub 2/ along a collinear path and also along a perpendicular path. In addition, the present work is the first all-electron configuration interaction treatment of the Rydberg states of H/sub 3/, and the results are in excellent agreement with the observed spectra.

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

    PubMed

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

    2009-06-28

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

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

    NASA Astrophysics Data System (ADS)

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

    2009-06-01

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

  15. Destination state screening of active spaces in spin dynamics simulations

    NASA Astrophysics Data System (ADS)

    Krzystyniak, M.; Edwards, Luke J.; Kuprov, Ilya

    2011-06-01

    We propose a novel avenue for state space reduction in time domain Liouville space spin dynamics simulations, using detectability as a selection criterion - only those states that evolve into or affect other detectable states are kept in the simulation. This basis reduction procedure (referred to as destination state screening) is formally exact and can be applied on top of the existing state space restriction techniques. As demonstrated below, in many cases this results in further reduction of matrix dimension, leading to considerable acceleration of many spin dynamics simulation types. Destination state screening is implemented in the latest version of the Spinach library (http://spindynamics.org).

  16. Valuation of financial models with non-linear state spaces

    NASA Astrophysics Data System (ADS)

    Webber, Nick

    2001-02-01

    A common assumption in valuation models for derivative securities is that the underlying state variables take values in a linear state space. We discuss numerical implementation issues in an interest rate model with a simple non-linear state space, formulating and comparing Monte Carlo, finite difference and lattice numerical solution methods. We conclude that, at least in low dimensional spaces, non-linear interest rate models may be viable.

  17. The United States Space Force: Not If, But When

    DTIC Science & Technology

    2016-06-01

    THE UNITED STATES SPACE FORCE: NOT IF, BUT WHEN BY PETER C. NORSKY A THESIS PRESENTED TO THE FACULTY OF THE SCHOOL OF ADVANCED AIR...AND SPACE STUDIES FOR COMPLETION OF GRADUATION REQUIREMENTS SCHOOL OF ADVANCED AIR AND SPACE STUDIES AIR UNIVERSITY MAXWELL AIR FORCE BASE...One as a Space Liaison in Afghanistan, providing space effects to more than 30,000 combat troops in theater. Lieutenant Colonel Norsky has

  18. Leading the Transition from Classrooms to Learning Spaces

    ERIC Educational Resources Information Center

    Oblinger, Diana

    2005-01-01

    A number of factors are prompting higher education's interest in learning spaces: the need to renovate existing space or accommodate additional students, pedagogical advances, a better understanding of learners, and, in some cases, curricular reform. Moving from classrooms to learning spaces involves a conceptual shift as well as a commitment to…

  19. Space science in the United States

    NASA Technical Reports Server (NTRS)

    Alexander, Joseph K.; Mcdonald, Frank B.

    1988-01-01

    Despite the hiatus in spacecraft launches after the Space Shuttle Challenger accident in 1986, the U.S. space program continues to generate research data on the basis of the productive operation of 18 scientific spacecraft. Attention is presently given to NASA's planned missions for the 1990s in such fields as astronomy and astrophysics (the Hubble Space Telescope, the Extreme UV Explorer), solar system exploration (the Magellan Venus orbiter, the Galileo Jupiter orbiter), space physics (the Tethered Satellite System, the Combined Release and Radiation Effects Satellite), earth science (the Upper Atmospheric Research Satellite), and microgravity sciences (the International Microgravity Observatory).

  20. The structure of enumerated spin glass state spaces

    NASA Astrophysics Data System (ADS)

    Schubert, Sven; Hoffmann, Karl Heinz

    2006-02-01

    We enumerate the low energy part of the state space of an Ising spin glass using an efficient branch-and-bound algorithm. A coarse graining algorithm (NB-clustering) is employed to condense the inherent information to a system size which is treatable in computer simulations. The reduced state space still incorporates all ingredients necessary to simulate aging effects. We investigate its structure in detail and find that certain assumptions made in heuristical state space models which have been presented in the past to reproduce aging phenomena in spin glass experiments are indeed compatible with the data from the observed state spaces.

  1. State transitions of actin cortices in vitro and in vivo

    NASA Astrophysics Data System (ADS)

    Tan, Tzer Han; Keren, Kinneret; Mackintosh, Fred; Schmidt, Christoph; Fakhri, Nikta

    Most animal cells are enveloped by a thin layer of actin cortex which governs the cell mechanics. A functional cortex must be rigid to provide mechanical support while being flexible to allow for rapid restructuring events such as cell division. To satisfy these requirements, the actin cortex is highly dynamic with fast actin turnover and myosin-driven contractility. The regulatory mechanism responsible for the transition between a mechanically stable state and a restructuring state is not well understood. Here, we develop a technique to map the dynamics of reconstituted actin cortices in emulsion droplets using IR fluorescent single-walled carbon nanotubes (SWNTs). By increasing crosslinker concentration, we find that a homogeneous cortex transitions to an intermediate state with broken rotational symmetry and a globally contractile state which further breaks translational symmetry. We apply this new dynamic mapping technique to cortices of live starfish oocytes in various developmental stages. To identify the regulatory mechanism for steady state transitions, we subject the oocytes to actin and myosin disrupting drugs.

  2. Solid state phase transitions characterized by ESR and XAS

    NASA Astrophysics Data System (ADS)

    Acrivos, Juana Vivó

    2000-12-01

    Measurements of the relaxation time, τ of electron systems to a disturbance, by two different spectroscopic methods are examined in detail, with the purpose to establish how the presence of fluctuations near a solid state phase transition are made evident in insulators, conductors and superconductors. The absolute temperature and the relaxation time determine the thermodynamic stability of the electronic system near a phase transition by the Uncertainty Principle. At a given temperature T, Landau and Lifshitz obtain the stability from the lower limit of the uncertainty in entropy in units of the Boltzmann constant, Δ S/ kB<<1 when Tτ>>3.82 K ps. Magnetic resonance can measure τ>>10 -10 s, when v=9 GHz. X-ray spectroscopy can measure τ<10 -16s for hv>5 keV. The results extract information about phenomena that occur at the phase transition by following the evolution of spectral features versus T and crystal orientation. Electron spin resonance identifies the phase transition by the evolution of doublet, triplet and antiferromagnetic resonance, and energy loss. Analysis of the X-ray absorption near an element edge determines one, the relative valence: V(Cu in chains)- V(Cu in planes) ≈1 in YBa 2Cu 3O 7- δ, two, the appearance of allowed Cu K pre-edge quadrupole transitions at Tc, three, the enhancement of Ba L3,2 edge transitions by an order of magnitude, just above Tc, at a crystal orientation of the c-axis to the X-ray polarization vector of 8 π/18, and four, difference X-ray absorption spectra, relative to the transition temperature, identify the bonds as well as the atoms involved in the transition. The figure abstract shows the changes in electron density obtained by temperature difference X-ray absorption near the Y K-edge in YBa 2Cu 3O 7- δ below Tc.

  3. Raman transitions between hyperfine clock states in a magnetic trap

    NASA Astrophysics Data System (ADS)

    Naber, J. B.; Torralbo-Campo, L.; Hubert, T.; Spreeuw, R. J. C.

    2016-07-01

    We present our experimental investigation of an optical Raman transition between the magnetic clock states of 87Rb in an atom chip magnetic trap. The transfer of atomic population is induced by a pair of diode lasers which couple the two clock states off-resonantly to an intermediate state manifold. This transition is subject to destructive interference of two excitation paths, which leads to a reduction of the effective two-photon Rabi frequency. Furthermore, we find that the transition frequency is highly sensitive to the intensity ratio of the diode lasers. Our results are well described in terms of light shifts in the multilevel structure of 87Rb. The differential light shifts vanish at an optimal intensity ratio, which we observe as a narrowing of the transition linewidth. We also observe the temporal dynamics of the population transfer and find good agreement with a model based on the system's master equation and a Gaussian laser beam profile. Finally, we identify several sources of decoherence in our system, and discuss possible improvements.

  4. State-space size considerations for disease-progression models.

    PubMed

    Regnier, Eva D; Shechter, Steven M

    2013-09-30

    Markov models of disease progression are widely used to model transitions in patients' health state over time. Usually, patients' health status may be classified according to a set of ordered health states. Modelers lump together similar health states into a finite and usually small, number of health states that form the basis of a Markov chain disease-progression model. This increases the number of observations used to estimate each parameter in the transition probability matrix. However, lumping together observably distinct health states also obscures distinctions among them and may reduce the predictive power of the model. Moreover, as we demonstrate, precision in estimating the model parameters does not necessarily improve as the number of states in the model declines. This paper explores the tradeoff between lumping error introduced by grouping distinct health states and sampling error that arises when there are insufficient patient data to precisely estimate the transition probability matrix. Copyright © 2013 John Wiley & Sons, Ltd.

  5. How to upload a physical quantum state into correlation space

    SciTech Connect

    Morimae, Tomoyuki

    2011-04-15

    In the framework of the computational tensor network [Phys. Rev. Lett. 98, 220503 (2007)], the quantum computation is performed in a virtual linear space called the correlation space. It was recently shown [Phys. Rev. Lett. 103, 050503 (2009)] that a state in a correlation space can be downloaded to the real physical space. In this paper, conversely, we study how to upload a state from a real physical space to the correlation space. After showing the impossibility of cloning a state between a real physical space and the correlation space, we propose a simple teleportation-like method of uploading. This method also enables the Gottesman-Chuang gate teleportation trick and entanglement swapping in the virtual-real hybrid setting. Furthermore, compared with the inverse of the downloading method by Cai et al. [Phys. Rev. Lett. 103, 050503 (2009)], which also works to upload, the proposed uploading method has several advantages.

  6. On the correspondence between polymer-modified turbulence states and transitional states in Newtonian flows

    NASA Astrophysics Data System (ADS)

    Dubief, Yves; White, Christopher

    2010-11-01

    Polymer addition is known to reduce drag in wall-bounded flows up to an asymptotic state called maximum drag reduction (MDR). The definition of MDR is still largely empirical and its uniqueness is a matter of debate. Using direct numerical simulations, a correspondence is first established between MDR and a specific state of transition in boundary layer flow. A model is derived as a function of the flow topology of the transitional Newtonian flow and the FENE-P model. The model is then extended to natural convection where heat transfer reduction (HTR) and augmentation (HTA) are observed as a function of polymer length. Yet, HTR and HTA are topologically equivalent and again correspond to a transitional state of Rayleigh Benard convection flow. This suggests that polymer-modified turbulence may be predictable as a function of the polymer solution's properties and transitional states of the corresponding Newtonian flow.

  7. PULSAR STATE SWITCHING FROM MARKOV TRANSITIONS AND STOCHASTIC RESONANCE

    SciTech Connect

    Cordes, J. M.

    2013-09-20

    Markov processes are shown to be consistent with metastable states seen in pulsar phenomena, including intensity nulling, pulse-shape mode changes, subpulse drift rates, spin-down rates, and X-ray emission, based on the typically broad and monotonic distributions of state lifetimes. Markovianity implies a nonlinear magnetospheric system in which state changes occur stochastically, corresponding to transitions between local minima in an effective potential. State durations (though not transition times) are thus largely decoupled from the characteristic timescales of various magnetospheric processes. Dyadic states are common but some objects show at least four states with some transitions forbidden. Another case is the long-term intermittent pulsar B1931+24 that has binary radio-emission and torque states with wide, but non-monotonic duration distributions. It also shows a quasi-period of 38 ± 5 days in a 13 yr time sequence, suggesting stochastic resonance in a Markov system with a forcing function that could be strictly periodic or quasi-periodic. Nonlinear phenomena are associated with time-dependent activity in the acceleration region near each magnetic polar cap. The polar-cap diode is altered by feedback from the outer magnetosphere and by return currents from the equatorial region outside the light cylinder that may also cause the neutron star to episodically charge and discharge. Orbital perturbations of a disk or current sheet provide a natural periodicity for the forcing function in the stochastic-resonance interpretation of B1931+24. Disk dynamics may introduce additional timescales in observed phenomena. Future work can test the Markov interpretation, identify which pulsar types have a propensity for state changes, and clarify the role of selection effects.

  8. The morphological state space revisited: what do phylogenetic patterns in homoplasy tell us about the number of possible character states?

    PubMed Central

    Hoyal Cuthill, Jennifer F.

    2015-01-01

    Biological variety and major evolutionary transitions suggest that the space of possible morphologies may have varied among lineages and through time. However, most models of phylogenetic character evolution assume that the potential state space is finite. Here, I explore what the morphological state space might be like, by analysing trends in homoplasy (repeated derivation of the same character state). Analyses of ten published character matrices are compared against computer simulations with different state space models: infinite states, finite states, ordered states and an ‘inertial' model, simulating phylogenetic constraints. Of these, only the infinite states model results in evolution without homoplasy, a prediction which is not generally met by real phylogenies. Many authors have interpreted the ubiquity of homoplasy as evidence that the number of evolutionary alternatives is finite. However, homoplasy is also predicted by phylogenetic constraints on the morphological distance that can be traversed between ancestor and descendent. Phylogenetic rarefaction (sub-sampling) shows that finite and inertial state spaces do produce contrasting trends in the distribution of homoplasy. Two clades show trends characteristic of phylogenetic inertia, with decreasing homoplasy (increasing consistency index) as we sub-sample more distantly related taxa. One clade shows increasing homoplasy, suggesting exhaustion of finite states. Different clades may, therefore, show different patterns of character evolution. However, when parsimony uninformative characters are excluded (which may occur without documentation in cladistic studies), it may no longer be possible to distinguish inertial and finite state spaces. Interestingly, inertial models predict that homoplasy should be clustered among comparatively close relatives (parallel evolution), whereas finite state models do not. If morphological evolution is often inertial in nature, then homoplasy (false homology) may

  9. The morphological state space revisited: what do phylogenetic patterns in homoplasy tell us about the number of possible character states?

    PubMed

    Hoyal Cuthill, Jennifer F

    2015-12-06

    Biological variety and major evolutionary transitions suggest that the space of possible morphologies may have varied among lineages and through time. However, most models of phylogenetic character evolution assume that the potential state space is finite. Here, I explore what the morphological state space might be like, by analysing trends in homoplasy (repeated derivation of the same character state). Analyses of ten published character matrices are compared against computer simulations with different state space models: infinite states, finite states, ordered states and an 'inertial' model, simulating phylogenetic constraints. Of these, only the infinite states model results in evolution without homoplasy, a prediction which is not generally met by real phylogenies. Many authors have interpreted the ubiquity of homoplasy as evidence that the number of evolutionary alternatives is finite. However, homoplasy is also predicted by phylogenetic constraints on the morphological distance that can be traversed between ancestor and descendent. Phylogenetic rarefaction (sub-sampling) shows that finite and inertial state spaces do produce contrasting trends in the distribution of homoplasy. Two clades show trends characteristic of phylogenetic inertia, with decreasing homoplasy (increasing consistency index) as we sub-sample more distantly related taxa. One clade shows increasing homoplasy, suggesting exhaustion of finite states. Different clades may, therefore, show different patterns of character evolution. However, when parsimony uninformative characters are excluded (which may occur without documentation in cladistic studies), it may no longer be possible to distinguish inertial and finite state spaces. Interestingly, inertial models predict that homoplasy should be clustered among comparatively close relatives (parallel evolution), whereas finite state models do not. If morphological evolution is often inertial in nature, then homoplasy (false homology) may primarily

  10. Absorbing-state phase transitions on percolating lattices.

    PubMed

    Lee, Man Young; Vojta, Thomas

    2009-04-01

    We study nonequilibrium phase transitions of reaction-diffusion systems defined on randomly diluted lattices, focusing on the transition across the lattice percolation threshold. To develop a theory for this transition, we combine classical percolation theory with the properties of the supercritical nonequilibrium system on a finite-size cluster. In the case of the contact process, the interplay between geometric criticality due to percolation and dynamical fluctuations of the nonequilibrium system leads to a different universality class. The critical point is characterized by ultraslow activated dynamical scaling and accompanied by strong Griffiths singularities. To confirm the universality of this exotic scaling scenario we also study the generalized contact process with several (symmetric) absorbing states and we support our theory by extensive Monte Carlo simulations.

  11. United State space programs - Present and planned

    NASA Technical Reports Server (NTRS)

    Frosch, R. A.

    1978-01-01

    The U.S. space program is considered with reference to the benefits derived by the public. Missions are divided into three categories: the use of near-earth space for remote sensing, communications, and other purposes directly beneficial to human welfare; the scientific exploration of the solar system and observation of the universe as part of the continuing effort to understand the place of earth and man in the cosmos; and the investigation of the sun-earth relationships which are basic to the terrestrial biosphere. Individual projects are described, and it is suggested that the future of space technology in 1978 is comparable to the future of aviation in 1924.

  12. United State space programs - Present and planned

    NASA Technical Reports Server (NTRS)

    Frosch, R. A.

    1978-01-01

    The U.S. space program is considered with reference to the benefits derived by the public. Missions are divided into three categories: the use of near-earth space for remote sensing, communications, and other purposes directly beneficial to human welfare; the scientific exploration of the solar system and observation of the universe as part of the continuing effort to understand the place of earth and man in the cosmos; and the investigation of the sun-earth relationships which are basic to the terrestrial biosphere. Individual projects are described, and it is suggested that the future of space technology in 1978 is comparable to the future of aviation in 1924.

  13. The United States space observation policy

    NASA Technical Reports Server (NTRS)

    Chevrel, M.

    1980-01-01

    The steps pursued since 1978 to establish an operational civil space remote sensing system are outlined. The role of the National Oceanographic and Atmospheric Agency is defined, and the problems still remaining are discussed.

  14. Phenomena of solid state grain boundaries phase transition in technology

    SciTech Connect

    Minaev, Y. A.

    2015-03-30

    The results of study the phenomenon, discovered by author (1971), of the phase transition of grain boundary by the formation of two-dimensional liquid or quasi-liquid films have been done. The described phenomena of the first order phase transition (two-dimensional melting) at temperatures 0.6 – 0.9 T{sub S0} (of the solid state melting point) is a fundamental property of solid crystalline materials, which has allowed to revise radically scientific representations about a solid state of substance. Using the mathematical tools of the film thermodynamics it has been obtained the generalized equation of Clausius - Clapeyron type for two-dimensional phase transition. The generalized equation has been used for calculating grain boundary phase transition temperature T{sub Sf} of any metal, which value lies in the range of (0.55…0.86) T{sub S0}. Based on these works conclusions the develop strategies for effective forming of coatings (by thermo-chemical processing) on surface layers of functional alloys and hard metals have been made. The short overview of the results of some graded alloys characterization has been done.

  15. Determining state-space models from sequential output data

    NASA Technical Reports Server (NTRS)

    Lin, Jiguan Gene

    1988-01-01

    This talk focuses on the determination of state-space models for large space systems using only the output data. The output data could be generated by the unknown or deliberate initial conditions of the space structure in question. We shall review some relevant fundamental work on the state-space modeling of sequential output data that is potentially applicable to large space structures. If formulated in terms of some generalized Markov parameters, this approach is in some sense similar to, but much simpler than, the Juang-Pappa Eigensystem Realization Algorithm (ERA) and the Ho-Kalman construction procedure.

  16. Priorities in national space strategies and governance of the member states of the European Space Agency

    NASA Astrophysics Data System (ADS)

    Adriaensen, Maarten; Giannopapa, Christina; Sagath, Daniel; Papastefanou, Anastasia

    2015-12-01

    The European Space Agency (ESA) has twenty Member States with a variety of strategic priorities and governance structures regarding their space activities. A number of countries engage in space activities exclusively though ESA, while others have also their own national space programme. Some consider ESA as their prime space agency and others have additionally their own national agency with respective programmes. The main objective of this paper is to provide an up-to date overview and a holistic assessment of strategic priorities and the national space governance structures in 20 ESA Member States. This analysis and assessment has been conducted by analysing the Member States public documents, information provided at ESA workshop on this topic and though unstructured interviews. The paper is structured to include two main elements: priorities and trends in national space strategies and space governance in ESA Member States. The first part of this paper focuses on the content and analysis of the national space strategies and indicates the main priorities and trends in Member States. The priorities are categorised with regards to technology domains, the role of space in the areas of sustainability and the motivators that boost engagement in space. These vary from one Member State to another and include with different levels of engagement in technology domains amongst others: science and exploration, navigation, Earth observation, human space flight, launchers, telecommunications, and integrated applications. Member States allocate a different role of space as enabling tool adding to the advancement of sustainability areas including: security, resources, environment and climate change, transport and communication, energy, and knowledge and education. The motivators motivating reasoning which enhances or hinders space engagement also differs. The motivators identified are industrial competitiveness, job creation, technology development and transfer, social benefits

  17. IRIDIUM (R): A Lockheed transition to commercial space

    NASA Technical Reports Server (NTRS)

    Tadano, Thomas N.

    1995-01-01

    At Lockheed Missiles & Space Company, the IRIDIUM commercial space program is dramatically revolutionizing spacecraft development and manufacturing processes to reduce cost while maintaining quality and reliability. This report includes the following sections: an overview of the IRIDIUM system, the Lockheed IRIDIUM project and challenges; cycle-time reduction through production reorganization; and design for manufacturing and quality.

  18. IRIDIUM (R): A Lockheed transition to commercial space

    NASA Technical Reports Server (NTRS)

    Tadano, Thomas N.

    1995-01-01

    At Lockheed Missiles & Space Company, the IRIDIUM commercial space program is dramatically revolutionizing spacecraft development and manufacturing processes to reduce cost while maintaining quality and reliability. This report includes the following sections: an overview of the IRIDIUM system, the Lockheed IRIDIUM project and challenges; cycle-time reduction through production reorganization; and design for manufacturing and quality.

  19. Adaptive importance sampling of random walks on continuous state spaces

    SciTech Connect

    Baggerly, K.; Cox, D.; Picard, R.

    1998-11-01

    The authors consider adaptive importance sampling for a random walk with scoring in a general state space. Conditions under which exponential convergence occurs to the zero-variance solution are reviewed. These results generalize previous work for finite, discrete state spaces in Kollman (1993) and in Kollman, Baggerly, Cox, and Picard (1996). This paper is intended for nonstatisticians and includes considerable explanatory material.

  20. Feedback Control for Formation Flying Maintenance Using State Transition Matrix

    NASA Astrophysics Data System (ADS)

    Yan, Hui; Gong, Qi

    2012-06-01

    The Linear Quadratic Regulator (LQR) control design method has been widely used for satellite formation maintenance. In this paper a new feedback control is proposed to solve LQR problems using the state transition matrix. Such a method has the potential to reduce the online computational burden. We apply the control law to formation flying maintenance under J 2 perturbation using the Gim-Alfriend state transition matrix. The numerical simulations demonstrate the STM feedback control via receding horizon scheme works well. The projected circular orbits are maintained very well for the circular and elliptic Chief orbits after 100 day propagation under J 2 influence. Much control effort is needed to track the projected circular orbits if the Chief orbit is elliptic.

  1. Inequivalent models of irreversible dimer filling: ``Transition state'' dependence

    NASA Astrophysics Data System (ADS)

    Nord, R. S.; Evans, J. W.

    1990-12-01

    Irreversible adsorption of diatomics on crystalline surfaces is sometimes modeled as random dimer filling of adjacent pairs of sites on a lattice. We note that this process can be implemented in two distinct ways: (i) randomly pick adjacent pairs of sites, jj', and fill jj' only if both are empty (horizontal transition state); or (ii) randomly pick a single site, j, and if j and at least one neighbor are empty, then fill j and a randomly chosen empty neighbor (vertical transition state). Here it is instructive to consider processes which also include competitive random monomer filling of single sites. We find that although saturation (partial) coverages differ little between the models for pure dimer filling, there is a significant difference for comparable monomer and dimer filling rates. We present exact results for saturation coverage behavior for a linear lattice, and estimates for a square lattice. Ramifications for simple models of CO oxidation on surfaces are indicated.

  2. Optimal Control of Transitions between Nonequilibrium Steady States

    PubMed Central

    Zulkowski, Patrick R.; Sivak, David A.; DeWeese, Michael R.

    2013-01-01

    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. PMID:24386112

  3. Absorbing State Phase Transition with Competing Quantum and Classical Fluctuations.

    PubMed

    Marcuzzi, Matteo; Buchhold, Michael; Diehl, Sebastian; Lesanovsky, Igor

    2016-06-17

    Stochastic processes with absorbing states feature examples of nonequilibrium universal phenomena. While the classical regime has been thoroughly investigated in the past, relatively little is known about the behavior of these nonequilibrium systems in the presence of quantum fluctuations. Here, we theoretically address such a scenario in an open quantum spin model which, in its classical limit, undergoes a directed percolation phase transition. By mapping the problem to a nonequilibrium field theory, we show that the introduction of quantum fluctuations stemming from coherent, rather than statistical, spin flips alters the nature of the transition such that it becomes first order. In the intermediate regime, where classical and quantum dynamics compete on equal terms, we highlight the presence of a bicritical point with universal features different from the directed percolation class in a low dimension. We finally propose how this physics could be explored within gases of interacting atoms excited to Rydberg states.

  4. Absorbing State Phase Transition with Competing Quantum and Classical Fluctuations

    NASA Astrophysics Data System (ADS)

    Marcuzzi, Matteo; Buchhold, Michael; Diehl, Sebastian; Lesanovsky, Igor

    2016-06-01

    Stochastic processes with absorbing states feature examples of nonequilibrium universal phenomena. While the classical regime has been thoroughly investigated in the past, relatively little is known about the behavior of these nonequilibrium systems in the presence of quantum fluctuations. Here, we theoretically address such a scenario in an open quantum spin model which, in its classical limit, undergoes a directed percolation phase transition. By mapping the problem to a nonequilibrium field theory, we show that the introduction of quantum fluctuations stemming from coherent, rather than statistical, spin flips alters the nature of the transition such that it becomes first order. In the intermediate regime, where classical and quantum dynamics compete on equal terms, we highlight the presence of a bicritical point with universal features different from the directed percolation class in a low dimension. We finally propose how this physics could be explored within gases of interacting atoms excited to Rydberg states.

  5. Information content in cortical spike trains during brain state transitions.

    PubMed

    Arnold, Maria M; Szczepanski, Janusz; Montejo, Noelia; Amigó, José M; Wajnryb, Eligiusz; Sanchez-Vives, Maria V

    2013-02-01

    Even in the absence of external stimuli there is ongoing activity in the cerebral cortex as a result of recurrent connectivity. This paper attempts to characterize one aspect of this ongoing activity by examining how the information content carried by specific neurons varies as a function of brain state. We recorded from rats chronically implanted with tetrodes in the primary visual cortex during awake and sleep periods. Electro-encephalogram and spike trains were recorded during 30-min periods, and 2-4 neuronal spikes were isolated per tetrode off-line. All the activity included in the analysis was spontaneous, being recorded from the visual cortex in the absence of visual stimuli. The brain state was determined through a combination of behavior evaluation, electroencephalogram and electromyogram analysis. Information in the spike trains was determined by using Lempel-Ziv Complexity. Complexity was used to estimate the entropy of neural discharges and thus the information content (Amigóet al. Neural Comput., 2004, 16: 717-736). The information content in spike trains (range 4-70 bits s(-1) ) was evaluated during different brain states and particularly during the transition periods. Transitions toward states of deeper sleep coincided with a decrease of information, while transitions to the awake state resulted in an increase in information. Changes in both directions were of the same magnitude, about 30%. Information in spike trains showed a high temporal correlation between neurons, reinforcing the idea of the impact of the brain state in the information content of spike trains.

  6. [Dorsal gliding and functional spaces of the metacarpophalangeal transition].

    PubMed

    Bade, H; Schubert, M; Koebke, J

    1994-09-01

    Although the relevance of capillary and gliding spaces of the back of the hand and the finger located dorsal to the extensor aponeurosis in the metacarpo-phalangeal region between the layers of the subdermal connective tissue is often emphasized clinically in inflammatory and acute traumatic occurrences, hardly any information has been published concerning the morphology of these spaces. By means of plastic-injection techniques, varying configurations of capillary spaces in the distal region of the dorsum manus of cadavers were found. The deep connective tissue spaces located dorsal to the extensor aponeurosis were shown to have proximal connections to the dorsal tendon sheaths of the carpus, whereas superficial gliding spaces tended to vary in their expanse depending on the subcutaneous and epifascial septa. The deep as well as the superficial capillary gliding spaces are adapted as mobilizing and limiting structures for the movements of the metacarpo-phalangeal joints and the various mechanical stresses of the skin of the back of the hand. A high degree of exactness in the reconstruction of the marginal elements of such functional spaces appears to be of special importance with regard to a total restoration of the functional capability of the metacarpo-phalangeal joint region.

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

    PubMed

    Zimmerman, Paul

    2013-07-09

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

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

    PubMed

    Hong, Young Joo; Tantillo, Dean J

    2014-02-01

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

  9. Enhancement of canonical sampling by virtual-state transitions

    NASA Astrophysics Data System (ADS)

    Higo, Junichi; Kasahara, Kota; Dasgupta, Bhaskar; Nakamura, Haruki

    2017-01-01

    A novel method was developed to enhance canonical sampling. A system is divided into virtually introduced sub-states, called "virtual states," which does not exist in reality. The configuration sampling is achieved by a standard canonical sampling method, the Metropolis Monte Carlo method, and confined in a virtual state for a while. In contrast, inter-virtual state motions are controlled by transition probabilities, which can be set arbitrarily. A simple recursive equation was introduced to determine the inter-virtual state transition probabilities, by which the sampling is enhanced considerably. We named this method "virtual-system coupled canonical Monte Carlo (VcMC) sampling." A simple method was proposed to reconstruct a canonical distribution function at a certain temperature from the resultant VcMC sampling data. Two systems, a one-dimensional double-well potential and a three-dimensional ligand-receptor binding/unbinding model, were examined. VcMC produced an accurate canonical distribution much more quickly than a conventional canonical Monte Carlo simulation does.

  10. Excited-state quantum phase transition in the Rabi model

    NASA Astrophysics Data System (ADS)

    Puebla, Ricardo; Hwang, Myung-Joong; Plenio, Martin B.

    2016-08-01

    The Rabi model, a two-level atom coupled to a harmonic oscillator, can undergo a second-order quantum phase transition (QPT) [M.-J. Hwang et al., Phys. Rev. Lett. 115, 180404 (2015), 10.1103/PhysRevLett.115.180404]. Here we show that the Rabi QPT accompanies critical behavior in the higher-energy excited states, i.e., the excited-state QPT (ESQPT). We derive analytic expressions for the semiclassical density of states, which show a logarithmic divergence at a critical energy eigenvalue in the broken symmetry (superradiant) phase. Moreover, we find that the logarithmic singularities in the density of states lead to singularities in the relevant observables in the system such as photon number and atomic polarization. We corroborate our analytical semiclassical prediction of the ESQPT in the Rabi model with its numerically exact quantum mechanical solution.

  11. Space Weather Editors in Transition: Hail and Farewell

    NASA Astrophysics Data System (ADS)

    Knipp, Delores J.

    2017-02-01

    I hope you will join me in welcoming Dr. Daniel Welling of University of Michigan and Dr. T. Paul O'Brien of the Aerospace Corporation to the Space Weather (SWE) editorial team. Dan and Paul have answered the call to fill the shoes of two departing editors: Dr. Howard Singer and Dr. Barbara Giles. Dan brings insight related to space weather model development, while Paul brings expertise in the geospace radiation environment.

  12. MOST Space-based Photometry of the Transiting Exoplanet System HD 209458: Transit Timing to Search for Additional Planets

    NASA Astrophysics Data System (ADS)

    Miller-Ricci, Eliza; Rowe, Jason F.; Sasselov, Dimitar; Matthews, Jaymie M.; Guenther, David B.; Kuschnig, Rainer; Moffat, Anthony F. J.; Rucinski, Slavek M.; Walker, Gordon A. H.; Weiss, Werner W.

    2008-07-01

    We report on the measurement of transit times for the HD 209458 planetary system from photometry obtained with the MOST (Microvariability and Oscillations of Stars) space telescope. Deviations from a constant orbital period can indicate the presence of additional planets in the system that are yet undetected, potentially with masses approaching an Earth mass. The MOST data sets of HD 209458 from 2004 and 2005 represent unprecedented time coverage with nearly continuous observations spanning 14 and 43 days and monitoring three transits and 12 consecutive transits, respectively. The transit times that we obtain show no variations on three scales: (1) no long-term change in P since before 2004 at 25 ms level, (2) no trend in transit timings during the 2005 run, and (3) no individual transit timing deviations above 80 s level. Together with previously published transit times from Agol & Steffen, this allows us to place limits on the presence of additional close-in planets in the system, in some cases down to below an Earth mass. This result, along with previous radial velocity work, now eliminates the possibility that a perturbing planet could be responsible for the additional heat source needed to explain HD 209458b's anomalous low density.

  13. Rangifer management controls a climate-sensitive tundra state transition.

    PubMed

    Bråthen, Kari Anne; Ravolainen, Virve Tuulia; Stien, Audun; Tveraa, Torkild; Ims, Rolf A

    2017-09-04

    Rangifer (caribou/reindeer) management has been suggested to mitigate the temperature-driven transition of arctic tundra into a shrubland state, yet how is uncertain. Here we study this much focused ecosystem state transition in riparian areas, where palatable willows (Salix) are dominant tall shrubs and highly responsive to climate change. For the state transition to take place, small life stages must become tall and abundant. Therefore we predicted that the performance of small life stages (potential recruits) of the tall shrubs were instrumental to the focal transition, where Rangifer managed at high population density would keep the small-stage shrubs in a "browse trap" independent of summer temperature. We used a large-scale quasi-experimental study design that included real management units that spanned a wide range of Rangifer population densities and summer temperatures in order to assess the relative importance of these two driving variables. Ground-surveys provided data on density and height of the small shrub life stages, while the distributional limit (shrubline) of established shrublands (the tall shrub life stage) was derived from aerial photographs. Where Rangifer densities were above a threshold of approximately 5 animals km(-2) we found, in accordance with the expectation of a "browse trap", that the small life stages of shrubs in grasslands were at low height and low abundance. At Rangifer densities below this threshold the small life stages of shrubs were taller and more abundant indicating Rangifer were no longer in control of the grassland state. For the established shrubland state, we found that the shrubline was at a 100 m lower elevation in the management units where Rangifer have been browsing in summer as opposed to the migratory ranges with no browsing in summer. In both seasonal ranges the shrubline increased 100 m per 1°C increment in temperature. Our study supports the proposal that Rangifer management within a sustainable range of

  14. Combining transition state theory with quasiclassical trajectory calculations. III. Applications to the three-dimensional H + H 2(ν) reaction

    NASA Astrophysics Data System (ADS)

    Frost, Robert J.; Smith, Ian W. M.

    1987-11-01

    A new method is described of using quasiclassical trajectories to study the dynamics of elementary reactions in three dimensions. Trajectories are initiated in the phase space of suitably chosen transition state and run forwards and backwards in time from the same starting point to simulate a complete collision. The transition state for a given vibrational level ν is determined by first finding pods (periodic orbiting dividing surfaces) on fixed-angle potential energy surfaces for which the action over one cycle of the pods motion is (ν + 1/2) h. The complete transition is then defined by joining these pods together. Methods are described for pseudo-randomly sampling the phase space of these transition states. Results for collisions of H + H 2(ν) with ν = 0-5 and 9 on the accurate Liu-Siegbahn-Truhlar-Horowitz surface are presented and compared with the results of conventional quasiclassical trajectory studies that have already been reported in the literature. Absolute values of rate constants are obtained using the adiabatic reactive sudden version of the transition state theory. Comparisons of our combined method with conventional techniques are encouraging and there is a considerable saving in computer time resulting from the elimination of trajectories which do not reach the strong interaction zone. Only slight differences are found when the energy of the transition state bending motion is set equal to its zero-point quantum value rather than selected from a classical Boltzmann distribution.

  15. Crossing the dividing surface of transition state theory. III. Once and only once. Selecting reactive trajectories

    SciTech Connect

    Lorquet, J. C.

    2015-09-14

    The purpose of the present work is to determine initial conditions that generate reacting, recrossing-free trajectories that cross the conventional dividing surface of transition state theory (i.e., the plane in configuration space passing through a saddle point of the potential energy surface and perpendicular to the reaction coordinate) without ever returning to it. Local analytical equations of motion valid in the neighborhood of this planar surface have been derived as an expansion in Poisson brackets. We show that the mere presence of a saddle point implies that reactivity criteria can be quite simply formulated in terms of elements of this series, irrespective of the shape of the potential energy function. Some of these elements are demonstrated to be equal to a sum of squares and thus to be necessarily positive, which has a profound impact on the dynamics. The method is then applied to a three-dimensional model describing an atom-diatom interaction. A particular relation between initial conditions is shown to generate a bundle of reactive trajectories that form reactive cylinders (or conduits) in phase space. This relation considerably reduces the phase space volume of initial conditions that generate recrossing-free trajectories. Loci in phase space of reactive initial conditions are presented. Reactivity is influenced by symmetry, as shown by a comparative study of collinear and bent transition states. Finally, it is argued that the rules that have been derived to generate reactive trajectories in classical mechanics are also useful to build up a reactive wave packet.

  16. A review of Bayesian state-space modelling of capture-recapture-recovery data.

    PubMed

    King, Ruth

    2012-04-06

    Traditionally, state-space models are fitted to data where there is uncertainty in the observation or measurement of the system. State-space models are partitioned into an underlying system process describing the transitions of the true states of the system over time and the observation process linking the observations of the system to the true states. Open population capture-recapture-recovery data can be modelled in this framework by regarding the system process as the state of each individual observed within the study in terms of being alive or dead, and the observation process the recapture and/or recovery process. The traditional observation error of a state-space model is incorporated via the recapture/recovery probabilities being less than unity. The models can be fitted using a Bayesian data augmentation approach and in standard BUGS packages. Applying this state-space framework to such data permits additional complexities including individual heterogeneity to be fitted to the data at very little additional programming effort. We consider the efficiency of the state-space model fitting approach by considering a random effects model for capture-recapture data relating to dippers and compare different Bayesian model-fitting algorithms within WinBUGS.

  17. A review of Bayesian state-space modelling of capture–recapture–recovery data

    PubMed Central

    King, Ruth

    2012-01-01

    Traditionally, state-space models are fitted to data where there is uncertainty in the observation or measurement of the system. State-space models are partitioned into an underlying system process describing the transitions of the true states of the system over time and the observation process linking the observations of the system to the true states. Open population capture–recapture–recovery data can be modelled in this framework by regarding the system process as the state of each individual observed within the study in terms of being alive or dead, and the observation process the recapture and/or recovery process. The traditional observation error of a state-space model is incorporated via the recapture/recovery probabilities being less than unity. The models can be fitted using a Bayesian data augmentation approach and in standard BUGS packages. Applying this state-space framework to such data permits additional complexities including individual heterogeneity to be fitted to the data at very little additional programming effort. We consider the efficiency of the state-space model fitting approach by considering a random effects model for capture–recapture data relating to dippers and compare different Bayesian model-fitting algorithms within WinBUGS. PMID:23565333

  18. California's Transition to the Common Core State Standards: The State's Role in Local Capacity Building

    ERIC Educational Resources Information Center

    Warren, Paul; Murphy, Patrick

    2014-01-01

    The Common Core State Standards (CCSS) and the Local Control Funding Formula are introducing major changes to California's K-12 system. Implementation of new curricula and instruction is under way at the district level, but California started its transition relatively late and it has taken a more decentralized approach than most other states.…

  19. California's Transition to the Common Core State Standards: The State's Role in Local Capacity Building

    ERIC Educational Resources Information Center

    Warren, Paul; Murphy, Patrick

    2014-01-01

    The Common Core State Standards (CCSS) and the Local Control Funding Formula are introducing major changes to California's K-12 system. Implementation of new curricula and instruction is under way at the district level, but California started its transition relatively late and it has taken a more decentralized approach than most other states.…

  20. Specificity in transition state binding: the Pauling model revisited.

    PubMed

    Amyes, Tina L; Richard, John P

    2013-03-26

    Linus Pauling proposed that the large rate accelerations for enzymes are caused by the high specificity of the protein catalyst for binding the reaction transition state. The observation that stable analogues of the transition states for enzymatic reactions often act as tight-binding inhibitors provided early support for this simple and elegant proposal. We review experimental results that support the proposal that Pauling's model provides a satisfactory explanation for the rate accelerations for many heterolytic enzymatic reactions through high-energy reaction intermediates, such as proton transfer and decarboxylation. Specificity in transition state binding is obtained when the total intrinsic binding energy of the substrate is significantly larger than the binding energy observed at the Michaelis complex. The results of recent studies that aimed to characterize the specificity in binding of the enolate oxygen at the transition state for the 1,3-isomerization reaction catalyzed by ketosteroid isomerase are reviewed. Interactions between pig heart succinyl-coenzyme A:3-oxoacid coenzyme A transferase (SCOT) and the nonreacting portions of coenzyme A (CoA) are responsible for a rate increase of 3 × 10(12)-fold, which is close to the estimated total 5 × 10(13)-fold enzymatic rate acceleration. Studies that partition the interactions between SCOT and CoA into their contributing parts are reviewed. Interactions of the protein with the substrate phosphodianion group provide an ~12 kcal/mol stabilization of the transition state for the reactions catalyzed by triosephosphate isomerase, orotidine 5'-monophosphate decarboxylase, and α-glycerol phosphate dehydrogenase. The interactions of these enzymes with the substrate piece phosphite dianion provide a 6-8 kcal/mol stabilization of the transition state for reaction of the appropriate truncated substrate. Enzyme activation by phosphite dianion reflects the higher dianion affinity for binding to the enzyme-transition

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

    PubMed

    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.

  2. Lagrangian Descriptors of Thermalized Transition States on Time-Varying Energy Surfaces

    NASA Astrophysics Data System (ADS)

    Craven, Galen T.; Hernandez, Rigoberto

    2015-10-01

    Thermalized chemical reactions driven under dynamical load are characteristic of activated dynamics for arbitrary nonautonomous systems. Recent generalizations of transition state theory to obtain formally exact rates have required the construction of a time-dependent transition state trajectory. Here, we show that Lagrangian descriptors can be used to obtain this structure directly. By developing a phase space separatrix that is void of recrossings, these constructs allow for the principal criterion in the implementation of modern rate theories to be satisfied. Thus, the reactive flux over a time-varying barrier can be determined without ambiguity in chemical reactions. The generality of the formalism suggests that this approach is applicable to any activated system subjected to arbitrary driving and thermal fluctuations.

  3. Wannier function analysis of charge states in transition metal oxides

    NASA Astrophysics Data System (ADS)

    Quan, Yundi; Pickett, Warren

    2015-03-01

    The charge (or oxidation) state of a cation has been a crucial concept in analyzing the electronic and magnetic properties of oxides as well as interpreting ``charge ordering'' metal-insulator transitions. In recent years a few methods have been proposed for the objective identification of charge states, beyond the conventional (and occasionally subjective) use of projected densities of states, weighted band structures (fatbands), and Born effective charges. In the past two decades Wannier functions (WFs) and particularly maximally localized WFs (MLWFs), have become an indispensable tool for several different purposes in electronic structure studies. These developments have motivated us to explore the charge state picture from the perspective of MLWFs. We will illustrate with a few transition metal oxide examples such as AgO and YNiO3 that the shape, extent, and location of the charge centers of the MLWFs provide insights into how cation-oxygen hybridization determines chemical bonding, charge distribution, and ``charge ordering.'' DOE DE-FG02-04ER46111.

  4. Public Pedagogy via PostSecret: A Transitional Space Where Private and Public Coincide

    ERIC Educational Resources Information Center

    Motter, Jennifer L.

    2011-01-01

    PostSecret (www.postsecret.com) is a transitional space where the in-betweenness of public and private exists. Within this space, peer public pedagogy occurs through critical participatory democratic interactions of community participants. Integrating PostSecret into the art education curriculum can offer the potential for generative knowledge…

  5. A Space for Academic Play: Student Learning Journals as Transitional Writing

    ERIC Educational Resources Information Center

    Creme, Phyllis

    2008-01-01

    This article builds on the author's previous research on student learning journals to explore how their use can give students a "space" to engage meaningfully and in their own way with their university work. Drawing on the psychoanalytical concept of transitional space and on notions of narrative, it is argued that the student learning journal can…

  6. Public Pedagogy via PostSecret: A Transitional Space Where Private and Public Coincide

    ERIC Educational Resources Information Center

    Motter, Jennifer L.

    2011-01-01

    PostSecret (www.postsecret.com) is a transitional space where the in-betweenness of public and private exists. Within this space, peer public pedagogy occurs through critical participatory democratic interactions of community participants. Integrating PostSecret into the art education curriculum can offer the potential for generative knowledge…

  7. Inherent Structure versus Geometric Metric for State Space Discretization

    PubMed Central

    Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

    2016-01-01

    Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the micro cluster level, the IS approach and root-mean-square deviation (RMSD) based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the micro clusters are similar. The discrepancy at the micro cluster level leads to different macro clusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macro cluster level. PMID:26915811

  8. Challenges for Transitioning Science Knowledge to an Operational Environment for Space Weather

    NASA Technical Reports Server (NTRS)

    Spann, James

    2012-01-01

    Effectively transitioning science knowledge to an operational environment relevant to space weather is critical to meet the civilian and defense needs, especially considering how technologies are advancing and present evolving susceptibilities to space weather impacts. The effort to transition scientific knowledge to a useful application is not a research task nor is an operational activity, but an effort that bridges the two. Successful transitioning must be an intentional effort that has a clear goal for all parties and measureable outcome and deliverable. This talk will present proven methodologies that have been demonstrated to be effective for terrestrial weather and disaster relief efforts, and how those methodologies can be applied to space weather transition efforts.

  9. Laser induced spin state transition: Spectral and temporal evolution

    NASA Astrophysics Data System (ADS)

    Fouché, O.; Degert, J.; Jonusauskas, G.; Baldé, C.; Desplanche, C.; Létard, J. F.; Freysz, E.

    2009-02-01

    At 150 K, we have recorded the evolution of the energy threshold versus the wavelength and the kinetic of formation and relaxation of the spin state phase transition induced by a single laser pulse in the [Fe(PM-BiA)2(NCS)2] compound. We demonstrate that different absorption bands of the complexes can drive the phase transition. The saturation-energy and the threshold-energy of the laser pulses are not directly related to the absorption cross-section of the sample. Both the switching and the relaxation kinetics are well fitted using two different time-constants. The switching lasts about 50 μs. The relaxation time-constants are independent of the used excitation-wavelength.

  10. Symmetry for the nonadiabatic transition in Floquet states

    SciTech Connect

    Hijii, Keigo; Miyashita, Seiji

    2010-01-15

    The frequency of the Rabi oscillation driven by a periodic external field varies with the parameters of the external field, e.g., frequency and amplitude, and it becomes zero at some points of the parameters, which is called coherent destruction of tunneling. This phenomenon is understood as a degeneracy of the Floquet quasienergies as a function of the parameters. We prove that the time-reversal symmetry of the external field is a necessary condition of the degeneracy. We demonstrate the gap opening in the quasienergy spectrum in asymmetrically periodically driven systems. Moreover, an adiabatic transition of the Floquet states is demonstrated and analyzed in the analogy to the Landau-Zener transition.

  11. Mechanical induction of transitions into mesenchymal and amoeboid states

    NASA Astrophysics Data System (ADS)

    Liphardt, Jan

    One of the fundamental mysteries of biology lies in the ability of cells to convert from one phenotype to another in response to external control inputs. We have been studying the Epithelial-to-Mesenchymal Transition (EMT), which allows organized assemblies of epithelial cells to scatter into lone mesenchymal cells. EMT is critical for normal development and wound healing, and may be important for cancer metastasis. I'll present recent data on disorganizing mammary epithelial structures. We have used CRISPR to insert fluorescent tags directly into eight EMT-related genes (such as E-cadherin and Vimentin), which allows us to monitor the dynamics of the transition in real time, subject only to delays imposed by fluorophore folding/maturation times. With this information, we can begin to order events in time (temporal resolution 30 minutes), starting with external signal inputs and proceeding through a secession of intracellular changes of gene expression on the path to the mesenchymal state.

  12. Phase space flow of particles in squeezed states

    NASA Technical Reports Server (NTRS)

    Ceperley, Peter H.

    1994-01-01

    The manipulation of noise and uncertainty in squeezed states is governed by the wave nature of the quantum mechanical particles in these states. This paper uses a deterministic model of quantum mechanics in which real guiding waves control the flow of localized particles. This model will be used to examine the phase space flow of particles in typical squeezed states.

  13. Excited-state quantum phase transitions in a two-fluid Lipkin model

    NASA Astrophysics Data System (ADS)

    García-Ramos, J. E.; Pérez-Fernández, P.; Arias, J. M.

    2017-05-01

    Background: Composed systems have become of great interest in the framework of ground-state quantum phase transitions (QPTs) and many of their properties have been studied in detail. However, in these systems, the study of the so-called excited-state quantum phase transitions (ESQPTs) has not received so much attention. Purpose: A quantum analysis of the ESQPTs in the two-fluid Lipkin model is presented in this work. The study is performed through the Hamiltonian diagonalization for selected values of the control parameters in order to cover the most interesting regions of the system phase diagram. Method: A Hamiltonian that resembles the consistent-Q Hamiltonian of the interacting boson model (IBM) is diagonalized for selected values of the parameters. Properties such as the density of states, the Peres lattices, the nearest-neighbor spacing distribution, and the participation ratio are analyzed. Results: An overview of the spectrum of the two-fluid Lipkin model for selected positions in the phase diagram has been obtained. The location of the excited-state quantum phase transition can be easily singled out with the Peres lattice, with the nearest-neighbor spacing distribution, with Poincaré sections, or with the participation ratio. Conclusions: This study completes the analysis of QPTs for the two-fluid Lipkin model, extending the previous study to excited states. The ESQPT signatures in composed systems behave in the same way as in single ones, although the evidences of their presence can be sometimes blurred. The Peres lattice turns out to be a convenient tool to look into the position of the ESQPT and to define the concept of phase in the excited states realm.

  14. Transitivity, Space, and Hand: The Spatial Grounding of Syntax

    ERIC Educational Resources Information Center

    Boiteau, Timothy W.; Almor, Amit

    2017-01-01

    Previous research has linked the concept of number and other ordinal series to space via a spatially oriented mental number line. In addition, it has been shown that in visual scene recognition and production, speakers of a language with a left-to-right orthography respond faster to and tend to draw images in which the agent of an action is…

  15. Capturing Transition Paths and Transition States for Conformational Rearrangements in the Ribosome

    NASA Astrophysics Data System (ADS)

    Noel, Jeffrey; Chahine, Jorge; Leite, Vitor; Whitford, Paul

    2015-03-01

    To reveal the molecular determinants of biological function, one seeks to characterize the interactions that are formed in conformational and chemical transition states. In other words, what interactions govern the molecule's energy landscape? To accomplish this, it is necessary to determine which degrees of freedom can unambiguously identify each transition state. Here, we perform simulations of large-scale aminoacyl-tRNA (aa-tRNA) rearrangements during accommodation on the ribosome and project the dynamics along experimentally-accessible atomic distances. From this analysis, we obtain evidence for which coordinates capture the correct number of barrier-crossing events and accurately indicate when the aa-tRNA is on a transition path. While a currently-used coordinate in single-molecule experiments performs poorly, this study implicates alternative coordinates along which rearrangements are accurately described as diffusive movements across a one-dimensional free-energy profile. From this, we provide the theoretical foundation required for single-molecule techniques to uncover the energy landscape governing aa-tRNA selection by the ribosome. More details can be found at doi:10.1529/biophysj.106.090944.

  16. Simulation of space charge effects and transition crossing in the Fermilab Booster

    SciTech Connect

    Lucas, P.; MacLachlan, J.

    1987-03-01

    The longitudinal phase space program ESME, modified for space charge and wall impedance effects, has been used to simulate transition crossing in the Fermilab Booster. The simulations yield results in reasonable quantitative agreement with measured parameters. They further indicate that a transition jump scheme currently under construction will significantly reduce emittance growth, while attempts to alter machine impedance are less obviously beneficial. In addition to presenting results, this paper points out a serious difficulty, related to statistical fluctuations, in the space charge calculation. False indications of emittance growth can appear if care is not taken to minimize this problem.

  17. The transition of ground-based space environmental effects testing to the space environment

    NASA Technical Reports Server (NTRS)

    Zaat, Stephen V.; Schaefer, Glen A.; Wallace, John F.

    1991-01-01

    The goal of the space flight program at the Center for Commercial Development of Space (CCDS)--Materials for Space Structures is to provide environmentally stable structural materials to support the continued humanization and commercialization of the space frontier. Information on environmental stability will be obtained through space exposure, evaluation, documentation, and subsequent return to the supplier of the candidate material for internal investigation. This program provides engineering and scientific service to space systems development firms and also exposes CCDS development candidate materials to space environments representative of in-flight conditions. The maintenance of a technological edge in space for NASA suggests the immediate search for space materials that maintain their structural integrity and remain environmentally stable. The materials being considered for long-lived space structures are complex, high strength/weight ratio composites. In order for these new candidate materials to qualify for use in space structures, they must undergo strenuous testing to determine their reliability and stability when subjected to the space environment. Ultraviolet radiation, atomic oxygen, debris/micrometeoroids, charged particles radiation, and thermal fatigue all influence the design of space structural materials. The investigation of these environmental interactions is the key purpose of this center. Some of the topics discussed with respect to the above information include: the Space Transportation System, mission planning, spaceborne experiments, and space flight payloads.

  18. Deep Space Habitat Concept of Operations for Transit Mission Phases

    NASA Technical Reports Server (NTRS)

    Hoffman, Stephen J.

    2011-01-01

    The National Aeronautics and Space Administration (NASA) has begun evaluating various mission and system components of possible implementations of what the U.S. Human Spaceflight Plans Committee (also known as the Augustine Committee) has named the flexible path (Anon., 2009). As human spaceflight missions expand further into deep space, the duration of these missions increases to the point where a dedicated crew habitat element appears necessary. There are several destinations included in this flexible path a near Earth asteroid (NEA) mission, a Phobos/Deimos (Ph/D) mission, and a Mars surface exploration mission that all include at least a portion of the total mission in which the crew spends significant periods of time (measured in months) in the deep space environment and are thus candidates for a dedicated habitat element. As one facet of a number of studies being conducted by the Human Spaceflight Architecture Team (HAT) a workshop was conducted to consider how best to define and quantify habitable volume for these future deep space missions. One conclusion reached during this workshop was the need for a description of the scope and scale of these missions and the intended uses of a habitat element. A group was set up to prepare a concept of operations document to address this need. This document describes a concept of operations for a habitat element used for these deep space missions. Although it may eventually be determined that there is significant overlap with this concept of operations and that of a habitat destined for use on planetary surfaces, such as the Moon and Mars, no such presumption is made in this document.

  19. Solid state neutron dosimeter for space applications

    NASA Technical Reports Server (NTRS)

    Entine, Gerald; Nagargar, Vivek; Sharif, Daud

    1990-01-01

    Personnel engaged in space flight are exposed to significant flux of high energy neutrons arising from both primary and secondary sources of ionizing radiation. Presently, there exist no compact neutron sensor capable of being integrated in a flight instrument to provide real time measurement of this radiation flux. A proposal was made to construct such an instrument using special PIN silicon diode which has the property of being insensitive to the other forms of ionizing radiation. Studies were performed to determine the design and construction of a better reading system to allow the PIN diode to be read with high precision. The physics of the device was studied, especially with respect to those factors which affect the sensitivity and reproducibility of the neutron response. This information was then used to develop methods to achieve high sensitivity at low neutron doses. The feasibility was shown of enhancing the PIN diode sensitivity to make possible the measurement of the low doses of neutrons encountered in space flights. The new PIN diode will make possible the development of a very compact, accurate, personal neutron dosimeter.

  20. Noise-induced transitions in state-dependent dichotomous processes.

    PubMed

    Laio, Francesco; Ridolfi, Luca; D'Odorico, Paolo

    2008-09-01

    In a number of stochastic systems the random forcing is represented as a dichotomous Markov noise. A common characteristic of these models is that the noise is usually supposed to be independent of the state of the forced dynamical system. However, there are several situations in which positive or negative feedback exist between the system and the random driver. This paper investigates a class of systems characterized by feedback between dichotomous Markov noise and the system's dynamics. The effect of the feedback is accounted for through a state dependency in the transition rates of the dichotomous noise. We study noise-induced transitions in these systems, with special attention to the delicate problem of correctly defining the deterministic counterpart of the stochastic system. We find that (i) if in the absence of any feedback the dynamical system has a single deterministic stable point, the deterministic dynamics remain monostable when a negative feedback is introduced, while they may become bistable in the presence of a positive feedback. (ii) Noise may induce bistability in the presence of a null or negative feedback. (iii) Bistable deterministic dynamics, induced by the positive feedback, may be destroyed by the noise, which tends to stabilize the system around a new intermediate stable state between those of the deterministic dynamics.

  1. Design and Implementation of the Boundary Layer Transition Flight Experiment on Space Shuttle Discovery

    NASA Technical Reports Server (NTRS)

    Spanos, Theodoros A.; Micklos, Ann

    2010-01-01

    In an effort to better the understanding of high speed aerodynamics, a series of flight experiments were installed on Space Shuttle Discovery during the STS-119 and STS-128 missions. This experiment, known as the Boundary Layer Transition Flight Experiment (BLTFE), provided the technical community with actual entry flight data from a known height protuberance at Mach numbers at and above Mach 15. Any such data above Mach 15 is irreproducible in a laboratory setting. Years of effort have been invested in obtaining this valuable data, and many obstacles had to be overcome in order to ensure the success of implementing an Orbiter modification. Many Space Shuttle systems were involved in the installation of appropriate components that revealed 'concurrent engineering' was a key integration tool. This allowed the coordination of all various parts and pieces which had to be sequenced appropriately and installed at the right time. Several issues encountered include Orbiter configuration and access, design requirements versus current layout, implementing the modification versus typical processing timelines, and optimizing the engineering design cycles and changes. Open lines of communication within the entire modification team were essential to project success as the team was spread out across the United States, from NASA Kennedy Space Center in Florida, to NASA Johnson Space Center in Texas, to Boeing Huntington Beach, California among others. The forum permits the discussion of processing concerns from the design phase to the implementation phase, which eventually saw the successful flights and data acquisition on STS-119 in March 2009 and on STS-128 in September 2009.

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

    SciTech Connect

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

    1991-07-30

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

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

    PubMed

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

    1991-07-30

    The primary and secondary 18O isotope effects for the alkaline (KOH) and enzymatic (phosphotriesterase) hydrolysis of two phosphotriesters, O,O-diethyl p-nitrophenyl phosphate (I) and O,O-diethyl O-(4-carbamoylphenyl) phosphate (II), are consistent with an associative mechanism with significant changes in bond order to both the phosphoryl and phenolic leaving group oxygens in the transition state. The synthesis of [15N, phosphoryl-18O]-, [15N, phenolic-18O]-, and [15N]-O,O-diethyl p-nitrophenyl phosphate and O,O-diethyl O-(4-carbamoylphenyl)phosphate is described. The primary and secondary 18O isotope effects for the alkaline hydrolysis of compound I are 1.0060 and 1.0063 +/- 0.0001, whereas for compound II they are 1.027 +/- 0.002 and 1.025 +/- 0.002, respectively. These isotope effects are consistent with the rate-limiting addition of hydroxide and provide evidence for a SN2-like transition state with the absence of a stable phosphorane intermediate. For the enzymatic hydrolysis of compound I, the primary and secondary 18O isotope effects are very small, 1.0020 and 1.0021 +/- 0.0004, respectively, and indicate that the chemical step in the enzymatic mechanism is not rate-limiting. The 18O isotope effects for the enzymatic hydrolysis of compound II are 1.036 +/- 0.001 and 1.0181 +/- 0.0007, respectively, and are comparable in magnitude to the isotope effects for alkaline hydrolysis, suggesting that the chemical step is rate-limiting. The relative magnitude of the primary 18O isotope effects for the alkaline and enzymatic hydrolysis of compound II reflect a transition state that is more progressed for the enzymatic reaction.

  4. Rotational transition states: relative equilibrium points in inelastic molecular collisions

    NASA Astrophysics Data System (ADS)

    Wiesenfeld, L.; Faure, A.; Johann, T.

    2003-04-01

    Transition states (TSs) are a key ingredient in the understanding of many chemical reactions. We present here a generalization of TS theory towards rotational excitation in molecular collisions, in a multi-dimensional classical Hamiltonian framework. The treatment is based on relative equilibrium, where the two colliding molecules behave as a single rotating solid object. We illustrate the theory with the help of a simple, yet meaningful, model potential for collisions between H2O and H2, which is of great importance in the astrophysical context. We show that it is the occurrence of a rotational TS that opens up the possibility of significant angular momentum transfer.

  5. Transition state and ground state properties of the helix–coil transition in peptides deduced from high-pressure studies

    PubMed Central

    Neumaier, Sabine; Büttner, Maren; Bachmann, Annett; Kiefhaber, Thomas

    2013-01-01

    Volume changes associated with protein folding reactions contain valuable information about the folding mechanism and the nature of the transition state. However, meaningful interpretation of such data requires that overall volume changes be deconvoluted into individual contributions from different structural components. Here we focus on one type of structural element, the α-helix, and measure triplet–triplet energy transfer at high pressure to determine volume changes associated with the helix–coil transition. Our results reveal that the volume of a 21-amino-acid alanine-based peptide shrinks upon helix formation. Thus, helices, in contrast with native proteins, become more stable with increasing pressure, explaining the frequently observed helical structures in pressure-unfolded proteins. Both helix folding and unfolding become slower with increasing pressure. The volume changes associated with the addition of a single helical residue to a preexisting helix were obtained by comparing the experimental results with Monte Carlo simulations based on a kinetic linear Ising model. The reaction volume for adding a single residue to a helix is small and negative (−0.23 cm3 per mol = −0.38 Å3 per molecule) implying that intrahelical hydrogen bonds have a smaller volume than peptide-water hydrogen bonds. In contrast, the transition state has a larger volume than either the helical or the coil state, with activation volumes of 2.2 cm3/mol (3.7 Å3 per molecule) for adding and 2.4 cm3/mol (4.0 Å3 per molecule) for removing one residue. Thus, addition or removal of a helical residue proceeds through a transitory high-energy state with a large volume, possibly due to the presence of unsatisfied hydrogen bonds, although steric effects may also contribute. PMID:24324160

  6. E2 transitions between excited single-phonon states: Role of ground-state correlations

    NASA Astrophysics Data System (ADS)

    Kamerdzhiev, S. P.; Voitenkov, D. A.

    2016-11-01

    The probabilities for E2 transitions between low-lying excited 3- and 5- single-phonon states in the 208Pb and 132Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green's functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.

  7. E2 transitions between excited single-phonon states: Role of ground-state correlations

    SciTech Connect

    Kamerdzhiev, S. P.; Voitenkov, D. A.

    2016-11-15

    The probabilities for E2 transitions between low-lying excited 3{sup −} and 5{sup −} single-phonon states in the {sup 208}Pb and {sup 132}Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green’s functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.

  8. Picloram in Spaced Stem Injections to Control Lake States Hardwoods

    Treesearch

    Kenneth A. Brinkman

    1970-01-01

    Picloram (4 amino-3, 5, 6-tri-chloropicolinic acid), manufactured under the name of Tordon, controls most pole-size and smaller hardwoods in the Lake States by stem injections spaced up to 6 incest apart.

  9. 19 CFR 123.42 - Truck shipments transiting the United States.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 19 Customs Duties 1 2011-04-01 2011-04-01 false Truck shipments transiting the United States. 123...; DEPARTMENT OF THE TREASURY CBP RELATIONS WITH CANADA AND MEXICO United States and Canada In-Transit Truck Procedures § 123.42 Truck shipments transiting the United States. (a) Manifest required. Trucks...

  10. 19 CFR 123.42 - Truck shipments transiting the United States.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 19 Customs Duties 1 2014-04-01 2014-04-01 false Truck shipments transiting the United States. 123...; DEPARTMENT OF THE TREASURY CBP RELATIONS WITH CANADA AND MEXICO United States and Canada In-Transit Truck Procedures § 123.42 Truck shipments transiting the United States. (a) Manifest required. Trucks...

  11. 19 CFR 123.42 - Truck shipments transiting the United States.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 19 Customs Duties 1 2013-04-01 2013-04-01 false Truck shipments transiting the United States. 123...; DEPARTMENT OF THE TREASURY CBP RELATIONS WITH CANADA AND MEXICO United States and Canada In-Transit Truck Procedures § 123.42 Truck shipments transiting the United States. (a) Manifest required. Trucks...

  12. 19 CFR 123.42 - Truck shipments transiting the United States.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 19 Customs Duties 1 2012-04-01 2012-04-01 false Truck shipments transiting the United States. 123...; DEPARTMENT OF THE TREASURY CBP RELATIONS WITH CANADA AND MEXICO United States and Canada In-Transit Truck Procedures § 123.42 Truck shipments transiting the United States. (a) Manifest required. Trucks...

  13. 19 CFR 123.42 - Truck shipments transiting the United States.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 19 Customs Duties 1 2010-04-01 2010-04-01 false Truck shipments transiting the United States. 123...; DEPARTMENT OF THE TREASURY CUSTOMS RELATIONS WITH CANADA AND MEXICO United States and Canada In-Transit Truck Procedures § 123.42 Truck shipments transiting the United States. (a) Manifest required. Trucks...

  14. State space analysis of minimal channel flow

    NASA Astrophysics Data System (ADS)

    Acharya Neelavara, Shreyas; Duguet, Yohann; Lusseyran, François

    2017-06-01

    Turbulence and edge states are investigated numerically in a plane Poiseuille flow driven by a fixed pressure gradient. Simulations are carried out within the minimal flow unit, a concept introduced by Jiménez and Moin (1991 J. Fluid Mech. 225 213-40) to unravel the dynamics of near-wall structures in the absence of outer large-scale motions. For both turbulent and edge regimes the activity appears to be localised near only one wall at a time, and the long term dynamics features abrupt reversals. The dynamics along one reversal is structured around the transient visit to a subspace of symmetric flow fields. An exact travelling wave solution is found to exist very close to this subspace. Additionally the self-similarity of the asymmetric states is addressed. Contrary to most studies focusing on symmetric solutions, the present study suggests that edge states, when localised near one wall, do not scale in outer units. The current study suggests a composite scaling.

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

    NASA Astrophysics Data System (ADS)

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

    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. Thus, based on this dynamical feature, we present a novel computational method, i.e., hidden Markov model (HMM), 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.

  16. The Physics of Imaging with Remote Sensors : Photon State Space & Radiative Transfer

    NASA Technical Reports Server (NTRS)

    Davis, Anthony B.

    2012-01-01

    Standard (mono-pixel/steady-source) retrieval methodology is reaching its fundamental limit with access to multi-angle/multi-spectral photo- polarimetry. Next... Two emerging new classes of retrieval algorithm worth nurturing: multi-pixel time-domain Wave-radiometry transition regimes, and more... Cross-fertilization with bio-medical imaging. Physics-based remote sensing: - What is "photon state space?" - What is "radiative transfer?" - Is "the end" in sight? Two wide-open frontiers! center dot Examples (with variations.

  17. The Physics of Imaging with Remote Sensors : Photon State Space & Radiative Transfer

    NASA Technical Reports Server (NTRS)

    Davis, Anthony B.

    2012-01-01

    Standard (mono-pixel/steady-source) retrieval methodology is reaching its fundamental limit with access to multi-angle/multi-spectral photo- polarimetry. Next... Two emerging new classes of retrieval algorithm worth nurturing: multi-pixel time-domain Wave-radiometry transition regimes, and more... Cross-fertilization with bio-medical imaging. Physics-based remote sensing: - What is "photon state space?" - What is "radiative transfer?" - Is "the end" in sight? Two wide-open frontiers! center dot Examples (with variations.

  18. The role of space telescopes in the characterization of transiting exoplanets.

    PubMed

    Hatzes, Artie P

    2014-09-18

    Characterization studies now have a dominant role in the field of exoplanets. Such studies include the measurement of an exoplanet's bulk density, its brightness temperature and the chemical composition of its atmosphere. The use of space telescopes has played a key part in the characterization of transiting exoplanets. These facilities offer astronomers data of exquisite precision and temporal sampling as well as access to wavelength regions of the electromagnetic spectrum that are inaccessible from the ground. Space missions such as the Hubble Space Telescope, Microvariability and Oscillations of Stars (MOST), Spitzer Space Telescope, Convection, Rotation and Planetary Transits (CoRoT), and Kepler have rapidly advanced our knowledge of the physical properties of exoplanets and have blazed a trail for a series of future space missions that will help us to understand the observed diversity of exoplanets.

  19. Substrate ground state binding energy concentration is realized as transition state stabilization in physiological enzyme catalysis.

    PubMed

    Britt, Billy Mark

    2004-09-30

    Previously published kinetic data on the interactions of seventeen different enzymes with their physiological substrates are re-examined in order to understand the connection between ground state binding energy and transition state stabilization of the enzyme-catalyzed reactions. When the substrate ground state binding energies are normalized by the substrate molar volumes, binding of the substrate to the enzyme active site may be thought of as an energy concentration interaction; that is, binding of the substrate ground state brings in a certain concentration of energy. When kinetic data of the enzyme/substrate interactions are analyzed from this point of view, the following relationships are discovered: 1) smaller substrates possess more binding energy concentrations than do larger substrates with the effect dropping off exponentially, 2) larger enzymes (relative to substrate size) bind both the ground and transition states more tightly than smaller enzymes, and 3) high substrate ground state binding energy concentration is associated with greater reaction transition state stabilization. It is proposed that these observations are inconsistent with the conventional (Haldane) view of enzyme catalysis and are better reconciled with the shifting specificity model for enzyme catalysis.

  20. Metal-insulator transitions of bulk and domain-wall states in pyrochlore iridates

    NASA Astrophysics Data System (ADS)

    Ueda, Kentaro

    A family of pyrochlore iridates R2Ir2O7 offers an ideal platform to explore intriguing phases such as topological Mott insulator and Weyl semimetal. Here we report transport and spectroscopic studies on the metal-insulator transition (MIT) induced by the modulations of effective electron correlation and magnetic structures, which is finely tuned by external pressure, chemical substitutions (R = Nd1-x Prx and SmyNd1-y) , and magnetic field. A reentrant insulator-metal-insulator transition is observed near the paramagnetic insulator-metal phase boundary reminiscent of a first-order Mott transition for R = SmyNd1-y compounds (y~0.8). The metallic states on the magnetic domain walls (DWs), which are observed for R = Nd in real space as well as in transport properties, is simultaneously turned into the insulating one. These findings imply that the DW electronic state is intimately linked to the bulk states. For the mixed R = Nd1-x Prx compounds, the divergent behavior of resistivity with antiferromagnetic order is significantly suppressed by applying a magnetic field along [001] direction. It is attributed to the phase transition from the antiferromagnetic insulating state to the novel Weyl (semi-)metal state accompanied by the change of magnetic structure. The present study combined with experiment and theory suggests that there are abundant exotic phases with physical parameters such as electron correlation and Ir-5 d magnetic order pattern. Work performed in collaboration with J. Fujioka, B.-J. Yang, C. Terakura, N. Nagaosa, Y. Tokura (University of Tokyo, RIKEN CEMS), J. Shiogai, A. Tsukazaki, S. Nakamura, S. Awaji (Tohoku University). 1This work was supported by JSPS FIRST Program and Grant-in-Aid for Scientific Research (Grants No. 80609488 and No. 24224009).

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

    PubMed Central

    Meyer, Robert E.

    2015-01-01

    Simple Summary The humaneness, and therefore suitability, of any particular agent or method used to produce unconsciousness in animals, whether for anesthesia, euthanasia, humane slaughter, or depopulation, depends on the experience of pain or distress prior to loss of consciousness. Commonly reported physiologic measures of animal stress, including physical movement and vocalization, heart rate and ECG, electroencephalographic activity, and plasma and neuronal stress markers are discussed within this context. Abstract Determination of the humaneness of methods used to produce unconsciousness in animals, whether for anesthesia, euthanasia, humane slaughter, or depopulation, relies on our ability to assess stress, pain, and consciousness within the contexts of method and application. Determining the subjective experience of animals during transitional states of consciousness, however, can be quite difficult; further, loss of consciousness with different agents or methods may occur at substantially different rates. Stress and distress may manifest behaviorally (e.g., overt escape behaviors, approach-avoidance preferences [aversion]) or physiologically (e.g., movement, vocalization, changes in electroencephalographic activity, heart rate, sympathetic nervous system [SNS] activity, hypothalamic-pituitary axis [HPA] activity), such that a one-size-fits-all approach cannot be easily applied to evaluate methods or determine specific species applications. The purpose of this review is to discuss methods of evaluating stress in animals using physiologic methods, with emphasis on the transition between the conscious and unconscious states. PMID:26479382

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

    PubMed

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

    2017-04-01

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

  3. Thylakoid membrane remodeling during state transitions in Arabidopsis.

    PubMed

    Chuartzman, Silvia G; Nevo, Reinat; Shimoni, Eyal; Charuvi, Dana; Kiss, Vladimir; Ohad, Itzhak; Brumfeld, Vlad; Reich, Ziv

    2008-04-01

    Adaptability of oxygenic photosynthetic organisms to fluctuations in light spectral composition and intensity is conferred by state transitions, short-term regulatory processes that enable the photosynthetic apparatus to rapidly adjust to variations in light quality. In green algae and higher plants, these processes are accompanied by reversible structural rearrangements in the thylakoid membranes. We studied these structural changes in the thylakoid membranes of Arabidopsis thaliana chloroplasts using atomic force microscopy, scanning and transmission electron microscopy, and confocal imaging. Based on our results and on the recently determined three-dimensional structure of higher-plant thylakoids trapped in one of the two major light-adapted states, we propose a model for the transitions in membrane architecture. The model suggests that reorganization of the membranes involves fission and fusion events that occur at the interface between the appressed (granal) and nonappressed (stroma lamellar) domains of the thylakoid membranes. Vertical and lateral displacements of the grana layers presumably follow these localized events, eventually leading to macroscopic rearrangements of the entire membrane network.

  4. Thylakoid Membrane Remodeling during State Transitions in Arabidopsis[W

    PubMed Central

    Chuartzman, Silvia G.; Nevo, Reinat; Shimoni, Eyal; Charuvi, Dana; Kiss, Vladimir; Ohad, Itzhak; Brumfeld, Vlad; Reich, Ziv

    2008-01-01

    Adaptability of oxygenic photosynthetic organisms to fluctuations in light spectral composition and intensity is conferred by state transitions, short-term regulatory processes that enable the photosynthetic apparatus to rapidly adjust to variations in light quality. In green algae and higher plants, these processes are accompanied by reversible structural rearrangements in the thylakoid membranes. We studied these structural changes in the thylakoid membranes of Arabidopsis thaliana chloroplasts using atomic force microscopy, scanning and transmission electron microscopy, and confocal imaging. Based on our results and on the recently determined three-dimensional structure of higher-plant thylakoids trapped in one of the two major light-adapted states, we propose a model for the transitions in membrane architecture. The model suggests that reorganization of the membranes involves fission and fusion events that occur at the interface between the appressed (granal) and nonappressed (stroma lamellar) domains of the thylakoid membranes. Vertical and lateral displacements of the grana layers presumably follow these localized events, eventually leading to macroscopic rearrangements of the entire membrane network. PMID:18398051

  5. Transition states of magnetization reversal in ferromagnetic nanorings

    NASA Astrophysics Data System (ADS)

    Chaves-O'Flynn, Gabriel; Kent, Andrew; Stein, Daniel

    2008-03-01

    Thin ferromagnetic rings are of interest for fundamental studies of magnetization reversal, in part, because they are a rare example of a geometry for which an analytical solution for the rate of thermally induced switching has been determined [1]. The theoretical model predicts the transition state to be either a global magnetization rotation of constant azimuthal angle or a localized fluctuation, denoted the instanton saddle. Numerically we have confirmed that for a range of values of external magnetic field and ring size the instanton saddle is energetically favored [2]. The model takes the annular width to be small compared to the mean radius of the annulus; in which case the main contribution to the magnetization energy comes from the surface magnetostatic energy. We present numerical micromagnetic calculations of the activation energy for thermally induced magnetization reversal for the two different transition states for the case when the annular width is equal in magnitude to the mean radius of the ring. Results of the total and surface magnetostatic energies are compared for different ring sizes. [1] K. Martens, D.L. Stein, A.D. Kent, PRB 73, 054413 (2006) [2] G.D. Chaves-O'Flynn, K. Xiao, D.L. Stein, A. D. Kent, arXiv:0710.2546 (2007)

  6. Space research scientific and educational project of Moscow State University

    NASA Astrophysics Data System (ADS)

    Krasotkin, S. A.; Mjagkova, I. N.; Panasyuk, M. I.; Radchenko, V. V.; Ryazantseva, M. O.

    The scientific and educational project of space research was initiated in Lomonosov Moscow State University in order to incorporate modern space research in the university and high education, to popularize basics of space physics, and to enhance public interest in space exploration. On 20 January, 2005 the First Russian University Satellite UNIVERSITETSKIY was launched into circular polar orbit (inclination 83 deg., altitude 940-980 km). The onboard scientific complex TATYANA as well as the mission control and information receiving center, was designed and developed in Moscow State University. The scientific program of the mission include measurements of space radiation in different energy channels, and Earth UV luminosity and lightening. A multimedia lectures "Life of the Earth in the Solar Atmosphere" containing the basic information and demonstrations of the heliophysics (including Sun structure and solar activity, heliosphere and geophysics, solar-terrestrial connections and solar influence on the Earth's life) was created for upper high-school and junior university students. For the upper-university students there was created a dozen of special computerized lab exercises based on the experimental quasi-realtime data obtained from our satellites. Students specialized in space physics from a few Russian universities are involved in scientific work based. Educational program of the project (both the multimedia lectures and lab exercises) is concentrated to upper high school, middle university and special level for space physics students. The space research scientific and educational activity of Moscow State University is a non-profit project and is open for all interested parties.

  7. Chemical potential driven phase transition of black holes in anti-de Sitter space

    NASA Astrophysics Data System (ADS)

    Galante, Mario; Giribet, Gaston; Goya, Andrés; Oliva, Julio

    2015-11-01

    Einstein-Maxwell theory conformally coupled to a scalar field in D dimensions may exhibit a phase transition at low temperature whose end point is an asymptotically anti-de Sitter black hole with a scalar field profile that is regular everywhere outside and on the horizon. This provides a tractable model to study the phase transition of hairy black holes in anti-de Sitter space in which the backreaction on the geometry can be solved analytically.

  8. Phase transitions of the generalized contact process with two absorbing states.

    PubMed

    Lee, Man Young; Vojta, Thomas

    2010-06-01

    We investigate the generalized contact process with two absorbing states in one space dimension by means of large-scale Monte Carlo simulations. Treating the creation rate of active sites between inactive domains as an independent parameter leads to a rich phase diagram. In addition to the conventional active and inactive phases we find a parameter region where the simple contact process is inactive, but an infinitesimal creation rate at the boundary between inactive domains is sufficient to take the system into the active phase. Thus, the generalized contact process has two different phase transition lines. The point separating them shares some characteristics with a multicritical point. We also study in detail the critical behaviors of these transitions and their universality.

  9. Transition of multidiffusive states in a biased periodic potential

    NASA Astrophysics Data System (ADS)

    Zhang, Jia-Ming; Bao, Jing-Dong

    2017-03-01

    We study a frequency-dependent damping model of hyperdiffusion within the generalized Langevin equation. The model allows for the colored noise defined by its spectral density, assumed to be proportional to ωδ -1 at low frequencies with 0 <δ <1 (sub-Ohmic damping) or 1 <δ <2 (super-Ohmic damping), where the frequency-dependent damping is deduced from the noise by means of the fluctuation-dissipation theorem. It is shown that for super-Ohmic damping and certain parameters, the diffusive process of the particle in a titled periodic potential undergos sequentially four time regimes: thermalization, hyperdiffusion, collapse, and asymptotical restoration. For analyzing transition phenomenon of multidiffusive states, we demonstrate that the first exist time of the particle escaping from the locked state into the running state abides by an exponential distribution. The concept of an equivalent velocity trap is introduced in the present model; moreover, reformation of ballistic diffusive system is also considered as a marginal situation but does not exhibit the collapsed state of diffusion.

  10. Conformational transition of giant DNA in a confined space surrounded by a phospholipid membrane.

    PubMed

    Kato, Ayako; Shindo, Eri; Sakaue, Takahiro; Tsuji, Akihiko; Yoshikawa, Kenichi

    2009-09-16

    It has been established that a long DNA molecule exhibits a large discrete conformational change from a coiled state to a highly folded state in aqueous solution, depending on the presence of various condensing agents such as polyamines. In this study, T4 DNA labeled with fluorescent dyes was encapsulated in a cell-sized microdroplet covered with a phospholipid membrane to investigate the conformational behavior of a DNA molecule in such a confined space. Fluorescence microscopy showed that the presence of Mg(2+) induced the adsorption of DNA onto the membrane inner-surface of a droplet composed of phosphatidylethanolamine, while no adsorption was observed onto a phosphatidylcholine membrane. Under the presence of spermine (tetravalent amine), DNA had a folded conformation in the bulk solution. However, when these molecules were encapsulated in the microdroplet, DNA adsorbed onto the membrane surface accompanied by unfolding of its structure into an extended coil conformation under high concentrations of Mg(2+). In addition, DNA molecules trapped in large droplets tended not to be adsorbed on the membrane, i.e., no conformational transition occurred. A thermodynamic analysis suggests that the translational entropy loss of a DNA molecule that is accompanied by adsorption is a key factor in these phenomena under micrometer-scale confinement.

  11. America's Next Great Ship: Space Launch System Core Stage Transitioning from Design to Manufacturing

    NASA Technical Reports Server (NTRS)

    Birkenstock, Benjamin; Kauer, Roy

    2014-01-01

    The Space Launch System (SLS) Program is essential to achieving the Nation's and NASA's goal of human exploration and scientific investigation of the solar system. As a multi-element program with emphasis on safety, affordability, and sustainability, SLS is becoming America's next great ship of exploration. The SLS Core Stage includes avionics, main propulsion system, pressure vessels, thrust vector control, and structures. Boeing manufactures and assembles the SLS core stage at the Michoud Assembly Facility (MAF) in New Orleans, LA, a historical production center for Saturn V and Space Shuttle programs. As the transition from design to manufacturing progresses, the importance of a well-executed manufacturing, assembly, and operation (MA&O) plan is crucial to meeting performance objectives. Boeing employs classic techniques such as critical path analysis and facility requirements definition as well as innovative approaches such as Constraint Based Scheduling (CBS) and Cirtical Chain Project Management (CCPM) theory to provide a comprehensive suite of project management tools to manage the health of the baseline plan on both a macro (overall project) and micro level (factory areas). These tools coordinate data from multiple business systems and provide a robust network to support Material & Capacity Requirements Planning (MRP/CRP) and priorities. Coupled with these tools and a highly skilled workforce, Boeing is orchestrating the parallel buildup of five major sub assemblies throughout the factory. Boeing and NASA are transforming MAF to host state of the art processes, equipment and tooling, the most prominent of which is the Vertical Assembly Center (VAC), the largest weld tool in the world. In concert, a global supply chain is delivering a range of structural elements and component parts necessary to enable an on-time delivery of the integrated Core Stage. SLS is on plan to launch humanity into the next phase of space exploration.

  12. State-Space Stabilizing Controllers for Descriptor Systems

    NASA Astrophysics Data System (ADS)

    Inoue, Masaki; Wada, Teruyo; Ikeda, Masao; Uezato, Eiho

    This paper considers stabilization of linear time-invariant descriptor systems by dynamic output feedback controllers. We deal with general descriptor systems including those being irregular or impulsive, and derive state-space stabilizing controllers. On the derivation process of the state-space controllers, we first consider descriptor-type controllers. We present a necessary and sufficient condition for the existence of a descriptor-type controller which makes the closed-loop descriptor system regular, impulse-free, and stable. The condition is expressed in terms of linear matrix inequalities (LMIs), and we show that coefficient matrices of any descriptor-type stabilizing controller of the same size as the given descriptor system can be represented by the solution of the LMIs. Then, we present a necessary and sufficient condition for the descriptor-type controller to be transformable to an input-output equivalent state-space controller with the dimension of the dynamic order (the rank of the coefficient matrix for the time-derivative of the descriptor variable) of the given descriptor system, that is, a state-space stabilizing controller. The transformability condition is mild and almost always satisfied by the obtained descriptor-type controller. Furthermore, even if the transformability condition is not satisfied, a slightly modified solution of the LMIs, which always exists, gives a descriptor-type controller being transformable to a state-space controller. The transformation is carried out analytically, thus the coefficient matrices of any such state-space stabilizing controller can be expressed by the solution of the LMIs. We also reveal that if we restrict the classes of descriptor systems or descriptor-type controllers such that their transfer functions are strictly proper, the descriptor-type controllers obtained by the LMI condition are always transformable to state-space controllers.

  13. Transition in the Human Exploration of Space at NASA

    NASA Technical Reports Server (NTRS)

    Koch, Carla A.; Cabana, Robert

    2011-01-01

    NASA is taking the next step in human exploration, beyond low Earth orbit. We have been going to low Earth orbit for the past 50 years and are using this experience to work with commercial companies to perform this function. This will free NASA resources to develop the systems necessary to travel to a Near Earth Asteroid, the Moon, Lagrange Points, and eventually Mars. At KSC, we are positioning ourselves to become a multi-user launch complex and everything we are working on is bringing us closer to achieving this goal. A vibrant multi-use spaceport is to the 21st Century what the airport was to the 20th Century - an invaluable transportation hub that supports government needs while promoting economic development and commercial markets beyond Earth's atmosphere. This past year saw the end of Shuttle, but the announcements of NASA's crew module, Orion, and heavy-lift rocket, the SLS, as well as the establishment of the Commercial Crew Program. We have a busy, but very bright future ahead of us and KSC is looking forward to playing an integral part in the next era of human space exploration. The future is SLS, 21st Century Ground Systems Program, and the Commercial Crew Program; and the future is here.

  14. Intramolecular fluorine migration via four-member cyclic transition states

    PubMed

    Nguyen; Mayer; Morton

    2000-11-17

    Gaseous CF(3)(+) interchanges F(+) for O with simple carbonyl compounds. CF(3)(+) reacts with propionaldehyde in the gas phase to produce (CH(3))(2)CF(+) via two competing pathways. Starting with 1-(13)C-propionaldehyde, the major pathway (80%) produces (CH(3))(2)CF(+) with the carbon label in one of the methyl groups. The minor pathway (20%) produces (CH(3))(2)CF(+) with the carbon label in the central position. The relative proportions of these two pathways are measured by (19)F NMR analysis of the neutral CH(3)CF=CH(2) produced by deprotonation of (CH(3))(2)CF(+) at <10(-)(3) Torr in an electron bombardment flow (EBFlow) reactor. Formation of alkene in which carbon is directly bonded to fluorine means that (in the minor product, at least) an F(+) for O transposition occurs via adduct formation followed by 1,3-atom transfer and then isomerization of CH(3)CH(2)CHF(+) to the more stable (CH(3))(2)CF(+). Use of CF(4) as a chemical ionization (CI) reagent gas leads to CF(3)(+) adduct ions for a variety of ketones, in addition to isoelectronic transposition of F(+) for O. Metastable ion decompositions of the adduct ions yield the metathesis products. Decompositions of fluorocycloalkyl cations formed in this manner give evidence for the same kinds of rearrangements as take place in CH(3)CH(2)CHF(+). Density functional calculations confirm that F(+) for O metathesis takes place via addition of CF(3)(+) to the carbonyl oxygen followed by transposition via a four-member cyclic transition state. A computational survey of the effects of different substituents in a series of aldehydes and acyclic ketones reveals no systematic variation of the energy of the transition state as a function of thermochemistry, but the Hammond postulate does appear to be obeyed in terms of progress along the reaction coordinate. Bond lengths corresponding to the central barrier correlate with overall thermochemistry of the F(+) for O interchange, but in a sense opposite to what might have been

  15. Coherent states on horospheric three-dimensional Lobachevsky space

    NASA Astrophysics Data System (ADS)

    Kurochkin, Yu.; Rybak, I.; Shoukavy, Dz.

    2016-08-01

    In the paper it is shown that due to separation of variables in the Laplace-Beltrami operator (Hamiltonian of a free quantum particle) in horospheric and quasi-Cartesian coordinates of three dimensional Lobachevsky space, it is possible to introduce standard ("conventional" according to Perelomov [Generalized Coherent States and Their Applications (Springer-Verlag, 1986), p. 320]) coherent states. Some problems (oscillator on horosphere, charged particle in analogy of constant uniform magnetic field) where coherent states are suitable for treating were considered.

  16. Validating and Characterizing Transiting Exoplanets from Space with EPOXI, Kepler, and Warm Spitzer

    NASA Astrophysics Data System (ADS)

    Ballard, Sarah

    2012-01-01

    My thesis work comprises analyses of transiting exoplanets with observations from three space-based instruments. The Extrasolar Planet Observation and Characterization (EPOCh) component of the EPOXI mission repurposed the Deep Impact Spacecraft to gather photometry of six known transiting exoplanet systems. I systematically searched the EPOXI light curves for additional transiting planets, and identified one such candidate in the exoplanet system GJ 436. I gathered Warm Spitzer light curves of GJ 436 during a predicted transit of this putative planet: while I ruled out the presence of the hypothesized planet, I developed a novel reduction technique for Warm Spitzer observations and demonstrated the sensitivity of that instrument to sub-Earth-sized transiting planets. I next applied these techniques to a sample of super-Earth-sized planetary candidates identified by the Kepler mission. In the absence of radial velocity confirmation (challenging for such low-mass planets), it is nonetheless possible to make a statistical argument for the planetary nature of the candidate, if the combined likelihood of all false positive scenarios is sufficiently smaller than the planet scenario. An authentic planet will exhibit an achromatic transit depth, as measured in the optical with Kepler and near-infrared with Warm Spitzer. The eclipse from a stellar blend, in contrast, would likely vary with wavelength. I presented the discovery of the Kepler-19 system, applying Warm Spitzer observations toward validation of the transiting 2.2 REarth planet, Kepler-19b. I identified systematic variations in the transit times of Kepler-19b, which led to the first robust detection of a non-transiting planet using the transit timing variation method: Kepler-19c. Support for EPOXI was provided by NASA's Discovery Program via Agreement NNX08AB64A. This work is based on observations made with the Spitzer Space Telescope. Support for Spitzer observations is provided by NASA through an award issued

  17. Vibrational states and optical transitions in hydrogen bonds

    NASA Astrophysics Data System (ADS)

    Johannsen, P. G.

    1998-03-01

    Proton energies in hydrogen bonds are mostly calculated using a double Morse potential (the DMP model). This form, however, does not reproduce the experimentally observed correlation between the proton stretching frequency and the bond length in an extended bond-length region sufficiently well. An alternative potential is proposed in the present paper. The quantum states of this non-symmetric double-well potential are calculated numerically using the Numerov (Fox-Goodwin) algorithm. It is shown that the optical spectra of hydrogen bonds in various substances can be well approximated on the basis of the transition frequencies and intensities predicted by the present model. For weakly interacting OH impurities in 0953-8984/10/10/008/img1, the overtone spectrum and line intensities are well reproduced, whereas the line broadenings and the decrease of the fundamental stretching frequencies in intermediate and strong hydrogen bonds are traced back to the influence of the reduced height of the central barrier. The model is also extrapolated to the range of symmetric hydrogen bonds, and the calculated transition frequencies are discussed with respect to most recent infra-red experiments on ice under strong compression. A possible artificial infra-red signal from strained diamond anvils is thereby noted.

  18. Equations of state and phase transitions in stellar matter

    SciTech Connect

    Raduta, Ad. R.; Gulminelli, F.; Aymard, F.; Oertel, M.; Margueron, J.

    2014-05-09

    Realistic description of core-collapsing supernovae evolution and structure of proto-neutron stars chiefly depends on microphysics input in terms of equations of state, chemical composition and weak interaction rates. At sub-saturation densities the main uncertainty comes from the symmetry energy. Within a nuclear statistical equilibrium (NSE) model with consistent treatment of clusterized and unbound components we investigate the meaning of symmetry energy in the case of dis-homogeneous systems, as the one thought to constitute the neutron star crust, and its sensitivity to the isovector properties of the effective interaction. At supra-saturation densities the situation is much more difficult because of the poor knowledge of nucleon-hyperon and hyperon-hyperon interactions and thermodynamic behavior in terms of phase transitions. Within a simple (npΛ) model we show that compressed baryonic matter with strangeness manifests a complex phase diagram with first and second order phase transitions. The fact that both are explored under strangeness chemical equilibrium and survive Coulomb suggests that they might have sizable consequences on star evolution. An example in this sense is the drastic reduction of the neutrino-mean free path in the vicinity of the critical point obtained within RPA which would lead to a less rapid star cooling.

  19. Estimating state-transition probabilities for unobservable states using capture-recapture/resighting data

    USGS Publications Warehouse

    Kendall, W.L.; Nichols, J.D.

    2002-01-01

    Temporary emigration was identified some time ago as causing potential problems in capture-recapture studies, and in the last five years approaches have been developed for dealing with special cases of this general problem. Temporary emigration can be viewed more generally as involving transitions to and from an unobservable state, and frequently the state itself is one of biological interest (e.g., 'nonbreeder'). Development of models that permit estimation of relevant parameters in the presence of an unobservable state requires either extra information (e.g., as supplied by Pollock's robust design) or the following classes of model constraints: reducing the order of Markovian transition probabilities, imposing a degree of determinism on transition probabilities, removing state specificity of survival probabilities, and imposing temporal constancy of parameters. The objective of the work described in this paper is to investigate estimability of model parameters under a variety of models that include an unobservable state. Beginning with a very general model and no extra information, we used numerical methods to systematically investigate the use of ancillary information and constraints to yield models that are useful for estimation. The result is a catalog of models for which estimation is possible. An example analysis of sea turtle capture-recapture data under two different models showed similar point estimates but increased precision for the model that incorporated ancillary data (the robust design) when compared to the model with deterministic transitions only. This comparison and the results of our numerical investigation of model structures lead to design suggestions for capture-recapture studies in the presence of an unobservable state.

  20. Shell transitions between metastable states of Yukawa balls

    SciTech Connect

    Kaeding, S.; Melzer, A.; Block, D.; Piel, A.; Kaehlert, H.; Ludwig, P.; Bonitz, M.

    2008-07-15

    Spherical dust clusters composed of several concentric shells are experimentally investigated with particular interest on transitions between different configurations and transitions of particles between different shells. Transitions between different ground and metastable configurations are frequently observed. The experimental analysis allows us to derive the energy differences of different configurations from particles traveling between shells. The observed transitions and transition probabilities are compared to molecular dynamics simulations.

  1. Near-optimal energy transitions for energy-state trajectories of hypersonic aircraft

    NASA Technical Reports Server (NTRS)

    Ardema, M. D.; Bowles, J. V.; Terjesen, E. J.; Whittaker, T.

    1992-01-01

    A problem of the instantaneous energy transition that occurs in energy-state approximation is considered. The transitions are modeled as a sequence of two load-factor bounded paths (either climb-dive or dive-climb). The boundary-layer equations associated with the energy-state dynamic model are analyzed to determine the precise location of the transition.

  2. 31 CFR 560.406 - Transshipment or transit through the United States.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 31 Money and Finance:Treasury 3 2013-07-01 2013-07-01 false Transshipment or transit through the... SANCTIONS REGULATIONS Interpretations § 560.406 Transshipment or transit through the United States. (a) The prohibitions in § 560.201 apply to the importation into the United States, for transshipment or transit,...

  3. 31 CFR 560.406 - Transshipment or transit through the United States.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 31 Money and Finance:Treasury 3 2014-07-01 2014-07-01 false Transshipment or transit through the... SANCTIONS REGULATIONS Interpretations § 560.406 Transshipment or transit through the United States. (a) The prohibitions in § 560.201 apply to the importation into the United States, for transshipment or transit,...

  4. Influence of space charge effect in femtosecond electron bunch on coherent transition radiation spectrum

    NASA Astrophysics Data System (ADS)

    Shevelev, M.; Aryshev, A.; Honda, Y.; Terunuma, N.; Urakawa, J.

    2017-07-01

    This paper numerically and experimentally demonstrates the influence of the space charge forces in short electron bunches on the spectrum of coherent transition radiation. To estimate and optimize dimensions of a short electron bunches produced by the KEK LUCX RF gun, ASTRA software was employed. Obtained results indicate that the modification of the femtosecond UV laser pulse transverse profile allows to decrease the space charge forces. The simulation results were confirmed experimentally with the good agreement.

  5. Spin-Orbital Entangled States in Transition Metal Oxides

    NASA Astrophysics Data System (ADS)

    Oleś, Andrzej M.

    The phenomenon of spin-orbital entanglement which occurs in superexchange models for transition metal oxides is introduced and explained. We present its consequences in the RVO_3 Mott insulators, with R=La,Pr,\\cdots ,Yb,Lu, and show that entanglement occurs here in excited states of the spin-orbital d^2 model and determines: (i) the temperature dependence of low-energy optical spectral weight, (ii) the phase diagram of the RVO_3 perovskites, and (iii) the dimerization observed in the magnon excitations in YVO_3. Entangled ground states occur in two other model systems: (i) the bilayer d^9 (Kugel-Khomskii) model, and (ii) the d^1 model on the triangular frustrated lattice. In such cases even the predictions concerning the magnetic exchange constants based on the mean field decoupling of spin and orbital operators are incorrect. On the example of a single hole doped to a Mott insulator with coexisting antiferromagnetic and alternating t_{2g} orbital order we show that transport is hindered by spin-orbital excitations. It is suggested that spin-orbital entanglement in Mott insulators might be controlled by doping, leading to orbital disordered states with possible new opportunities for thermoelectric applications.

  6. Formation of metastable excited states during sputtering of transition metals

    SciTech Connect

    Wucher, A.; Sroubek, Z.

    1997-01-01

    We propose a simple model which treats the formation of metastable excited neutral atoms during sputtering of a transition metal as a two step process. First, the energy deposited into the electronic system of the solid by electronic energy losses of all moving particles in the collision cascade is considered to lead to a locally altered equilibrium electronic state of the solid. It is found that this step is dominated by collective interaction with the conduction band electrons rather than by electron promotion in binary atom-atom collisions. Second, sputtered excited atoms are assumed to be formed by resonant neutralization of excited ions (reflecting the altered equilibrium state) while crossing the surface. It is shown that this model explains the total as well as the velocity dependent excitation probability observed in recent experiments on sputtered neutral silver atoms, which cannot be understood in terms of existing theories describing the formation of excited states in sputtering. {copyright} {ital 1996} {ital The American Physical Society}

  7. Excited states and reduced transition probabilities in 168Os

    NASA Astrophysics Data System (ADS)

    Grahn, T.; Stolze, S.; Joss, D. T.; Page, R. D.; Sayǧı, B.; O'Donnell, D.; Akmali, M.; Andgren, K.; Bianco, L.; Cullen, D. M.; Dewald, A.; Greenlees, P. T.; Heyde, K.; Iwasaki, H.; Jakobsson, U.; Jones, P.; Judson, D. S.; Julin, R.; Juutinen, S.; Ketelhut, S.; Leino, M.; Lumley, N.; Mason, P. J. R.; Möller, O.; Nomura, K.; Nyman, M.; Petts, A.; Peura, P.; Pietralla, N.; Pissulla, Th.; Rahkila, P.; Sapple, P. J.; Sarén, J.; Scholey, C.; Simpson, J.; Sorri, J.; Stevenson, P. D.; Uusitalo, J.; Watkins, H. V.; Wood, J. L.

    2016-10-01

    The level scheme of the neutron-deficient nuclide 168Os has been extended and mean lifetimes of excited states have been measured by the recoil distance Doppler-shift method using the JUROGAM γ -ray spectrometer in conjunction with the IKP Köln plunger device. The 168Osγ rays were measured in delayed coincidence with recoiling fusion-evaporation residues detected at the focal plane of the RITU gas-filled separator. The ratio of reduced transition probabilities B (E 2 ;41+→21+) /B (E 2 ;21+→01+) is measured to be 0.34(18), which is very unusual for collective band structures and cannot be reproduced by interacting boson model (IBM-2) calculations based on the SkM* energy-density functional.

  8. Co-operativity in a nanocrystalline solid-state transition.

    PubMed

    White, Sarah L; Smith, Jeremy G; Behl, Mayank; Jain, Prashant K

    2013-01-01

    Co-operativity is a remarkable phenomenon mostly seen in biology, where initial reaction events significantly alter the propensity of subsequent reaction events, giving rise to a nonlinear tightly regulated synergistic response. Here we have found unique evidence of atomic level co-operativity in an inorganic material. A thousand-atom nanocrystal (NC) of the inorganic solid cadmium selenide exhibits strong positive co-operativity in its reaction with copper ions. A NC doped with a few copper impurities becomes highly prone to be doped even further, driving an abrupt transition of the entire NC to the copper selenide phase, as manifested by a strongly sigmoidal response in optical spectroscopy and electron diffraction measurements. The examples presented here suggest that cooperative phenomena may have an important role in the solid state, especially in the nucleation of new chemical phases, crystal growth, and other materials' transformations.

  9. Co-operativity in a nanocrystalline solid-state transition

    NASA Astrophysics Data System (ADS)

    White, Sarah L.; Smith, Jeremy G.; Behl, Mayank; Jain, Prashant K.

    2013-12-01

    Co-operativity is a remarkable phenomenon mostly seen in biology, where initial reaction events significantly alter the propensity of subsequent reaction events, giving rise to a nonlinear tightly regulated synergistic response. Here we have found unique evidence of atomic level co-operativity in an inorganic material. A thousand-atom nanocrystal (NC) of the inorganic solid cadmium selenide exhibits strong positive co-operativity in its reaction with copper ions. A NC doped with a few copper impurities becomes highly prone to be doped even further, driving an abrupt transition of the entire NC to the copper selenide phase, as manifested by a strongly sigmoidal response in optical spectroscopy and electron diffraction measurements. The examples presented here suggest that cooperative phenomena may have an important role in the solid state, especially in the nucleation of new chemical phases, crystal growth, and other materials’ transformations.

  10. Automated Transition State Theory Calculations for High-Throughput Kinetics.

    PubMed

    Bhoorasingh, Pierre L; Slakman, Belinda L; Seyedzadeh Khanshan, Fariba; Cain, Jason Y; West, Richard H

    2017-09-21

    A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.

  11. State transitions and decoherence in the avian compass.

    PubMed

    Poonia, Vishvendra Singh; Saha, Dipankar; Ganguly, Swaroop

    2015-05-01

    The radical pair model has been successful in explaining behavioral characteristics of the geomagnetic compass believed to underlie the navigation capability of certain avian species. In this study, the spin dynamics of the radical pair model and decoherence therein are interpreted from a microscopic state transition point of view. This helps to elucidate the interplay between the hyperfine and Zeeman interactions that enables the avian compass and clarify the distinctive effects of nuclear and environmental decoherence on it. Three regimes have been identified for the strength of the hyperfine interaction with respect to that of the geomagnetic Zeeman. It is found that the compass is likely to function in the large hyperfine interaction regime. Using a quantum information theoretic quantifier of coherence, we find that nuclear decoherence induces new structure in the spin dynamics for intermediate hyperfine interaction strength. On the other hand, environmental decoherence-modeled by two different noise models-seems to disrupt the compass action.

  12. Detecting nonstationarity and state transitions in a time series

    NASA Astrophysics Data System (ADS)

    Gao, J. B.

    2001-06-01

    One cause of complexity in a time series may be due to nonstationarity and transience. In this paper, we analyze the nonstationarity and transience in a number of dynamical systems. We find that the nonstationarity in the metastable chaotic Lorenz system is due to nonrecurrence. The latter determines a lack of fractal structure in the signal. In 1/fα noise, we find that the associated correlation dimension are local graph dimensions calculated from sojourn points. We also design a transient Lorenz system with a slowly oscillating controlling parameter, and a transient Rossler system with a slowly linearly increasing parameter, with parameter ranges covering a sequence of chaotic dynamics with increased phase incoherence. State transitions, from periodic to chaotic, and vice versa, are identified, together with different facets of nonstationarity in each phase.

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

    NASA Astrophysics Data System (ADS)

    Swain, Nyayabanta; Majumdar, Pinaki

    2017-07-01

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

  14. Profiling base excision repair glycosylases with synthesized transition state analogs.

    PubMed

    Chu, Aurea M; Fettinger, James C; David, Sheila S

    2011-09-01

    Two base excision repair glycosylase (BER) transition state (TS) mimics, (3R,4R)-1-benzyl (hydroxymethyl) pyrrolidin-3-ol (1NBn) and (3R,4R)-(hydroxymethyl) pyrrolidin-3-ol (1N), were synthesized using an improved method. Several BER glycosylases that repair oxidized DNA bases, bacterial formamidopyrimdine glycosylase (Fpg), human OG glycosylase (hOGG1) and human Nei-like glycosylase 1 (hNEIL1) exhibit exceptionally high affinity (K(d)∼pM) with DNA duplexes containing the 1NBn and 1N nucleotide. Notably, comparison of the K(d) values of both TS mimics relative to an abasic analog (THF) in duplex contexts paired opposite C or A suggest that these DNA repair enzymes use distinctly different mechanisms for damaged base recognition and catalysis despite having overlapping substrate specificities.

  15. Topologically insulating states in ternary transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Lin, Xianqing; Ni, Jun

    2017-01-01

    The topological and electronic properties of monolayered monoclinic transition metal dichalcogenide (TMD) alloys (1T '-M1-xNxX2 with M, N = Cr, Mo, W and X = S, Se) have been studied through calculations based on the projected Wannier functions obtained from first-principles calculations. We predict that the ternary compounds 1T '-Mo1-xCrxS2 with x up to 7/12 and all 1T '-Mo1-xWxSe2 host topologically insulating states with band gaps comparable to the pure systems. For Cr contained alloys, the mechanism of sign changing of Berry curvature is proposed to explain the trivial band topology of some configurations. The predicted topologically insulating ternary TMDs may be promising candidates for future realization of topological devices.

  16. Test of the Chevallier-Polarski-Linder parametrization for rapid dark energy equation of state transitions

    SciTech Connect

    Linden, Sebastian; Virey, Jean-Marc

    2008-07-15

    We test the robustness and flexibility of the Chevallier-Polarski-Linder (CPL) parametrization of the dark energy equation of state w(z)=w{sub 0}+w{sub a}(z/1+z) in recovering a four-parameter steplike fiducial model. We constrain the parameter space region of the underlying fiducial model where the CPL parametrization offers a reliable reconstruction. It turns out that non-negligible biases leak into the results for recent (z<2.5) rapid transitions, but that CPL yields a good reconstruction in all other cases. The presented analysis is performed with supernova Ia data as forecasted for a space mission like SNAP/JDEM, combined with future expectations for the cosmic microwave background shift parameter R and the baryonic acoustic oscillation parameter A.

  17. Ab initio transition dipole moments and potential energy curves for the low-lying electronic states of CaH

    NASA Astrophysics Data System (ADS)

    Shayesteh, Alireza; Alavi, S. Fatemeh; Rahman, Moloud; Gharib-Nezhad, Ehsan

    2017-01-01

    Ab initio potential energy curves have been calculated for the X2Σ+, A2Π, B2Σ+, 12Δ, E2Π and D2Σ+ states of CaH using the multi-reference configuration interaction method with large active space and basis sets. Transition dipole moments were calculated at Ca-H distances from 2.0 a0 to 14.0 a0, and excited state lifetimes were obtained. Our theoretical transition dipole moments can be combined with the available experimental data on the X2Σ+, A2Π and B2Σ+ states to calculate Einstein A coefficients for all rovibronic transitions of CaH appearing in solar and stellar spectra.

  18. Outline of a transition-state hydrogen-bond theory

    NASA Astrophysics Data System (ADS)

    Gilli, Paola; Bertolasi, Valerio; Pretto, Loretta; Gilli, Gastone

    2006-06-01

    Though the H-bond is well characterized as a D-H⋯:A three-center-four-electron interaction, the formulation of a general H-bond theory has turned out to be a rather formidable problem because of the extreme variability of the bonds formed (for instance, O-H⋯O energies range from 0.1 to 31 kcal mol -1). This paper surveys our previous contributions to the problem, including: (a) the H-bond chemical leitmotifs (CLs), showing that there are only four classes of strong H-bonds and one of moderately strong ones; (b) the PA/pK a equalization principle , showing that the four CLs forming strong H-bonds are actually molecular devices apt to equalize the acid-base properties (PA or p Ka) of the H-bond donor and acceptor groups; (c) the driving variable of the H-bond strength, which remains so identified as the difference Δp Ka=p KAH(D-H)-p KBH(A-H +) or, alternatively, ΔPA=PA(D -)-PA(A); and, in particular, (d) the transition-state H-bond theory (TSHBT), which interprets the H-bond as a stationary point along the complete proton transfer pathway going from D-H⋯A to D⋯H-A via the D⋯H⋯A transition state. TSHBT is verified in connection with a series of seven 1-(X-phenylazo)-2-naphthols, a class of compounds forming a strong intramolecular resonance-assisted H-bond (RAHB), which is switched from N-H⋯O to N⋯H-O by the decreasing electron-withdrawing properties of the substituent X. The system is studied in terms of: (i) variable-temperature X-ray crystallography; (ii) DFT emulation of stationary points and full PT pathways; (iii) Marcus rate-equilibrium analysis correlated with substituent LFER Hammett parameters.

  19. Ongoing Space Nuclear Systems Development in the United States

    SciTech Connect

    S. Bragg-Sitton; J. Werner; S. Johnson; Michael G. Houts; Donald T. Palac; Lee S. Mason; David I. Poston; A. Lou Qualls

    2011-10-01

    Reliable, long-life power systems are required for ambitious space exploration missions. Nuclear power and propulsion options can enable a bold, new set of missions and introduce propulsion capabilities to achieve access to science destinations that are not possible with more conventional systems. Space nuclear power options can be divided into three main categories: radioisotope power for heating or low power applications; fission power systems for non-terrestrial surface application or for spacecraft power; and fission power systems for electric propulsion or direct thermal propulsion. Each of these areas has been investigated in the United States since the 1950s, achieving various stages of development. While some nuclear systems have achieved flight deployment, others continue to be researched today. This paper will provide a brief overview of historical space nuclear programs in the U.S. and will provide a summary of the ongoing space nuclear systems research, development, and deployment in the United States.

  20. Instantaneous brain dynamics mapped to a continuous state space.

    PubMed

    Billings, Jacob; Medda, Alessio; Shakil, Sadia; Shen, Xiaohong; Kashyap, Amrit; Chen, Shiyang; Abbas, Anzar; Zhang, Xiaodi; Nezafati, Maysam; Pan, Wen-Ju; Berman, Gordon; Keilholz, Shella

    2017-08-17

    Measures of whole-brain activity, from techniques such as functional Magnetic Resonance Imaging, provide a means to observe the brain's dynamical operations. However, interpretation of whole-brain dynamics has been stymied by the inherently high-dimensional structure of brain activity. The present research addresses this challenge through a series of scale transformations in the spectral, spatial, and relational domains. Instantaneous multispectral dynamics are first developed from input data via a wavelet filter bank. Voxel-level signals are then projected onto a representative set of spatially independent components. The correlation distance over the instantaneous wavelet-ICA state vectors is a graph that may be embedded onto a lower-dimensional space to assist the interpretation of state-space dynamics. Applying this procedure to a large sample of resting and task data (acquired through the Human Connectome Project), we segment the empirical state space into a continuum of stimulus-dependent brain states. We also demonstrate that resting brain activity includes brain states that are very similar to those adopted during some tasks, as well as brain states that are distinct from experimentally-defined tasks. Back-projection of segmented brain states onto the brain's surface reveals the patterns of brain activity that support each experimental state. Copyright © 2017. Published by Elsevier Inc.

  1. Space Sciences Education and Outreach Project of Moscow State University

    NASA Astrophysics Data System (ADS)

    Krasotkin, S.

    2006-11-01

    sergekras@mail.ru The space sciences education and outreach project was initiated at Moscow State University in order to incorporate modern space research into the curriculum popularize the basics of space physics, and enhance public interest in space exploration. On 20 January 2005 the first Russian University Satellite “Universitetskiy-Tatyana” was launched into circular polar orbit (inclination 83 deg., altitude 940-980 km). The onboard scientific complex “Tatyana“, as well as the mission control and information receiving centre, was designed and developed at Moscow State University. The scientific programme of the mission includes measurements of space radiation in different energy channels and Earth UV luminosity and lightning. The current education programme consists of basic multimedia lectures “Life of the Earth in the Solar Atmosphere” and computerized practice exercises “Space Practice” (based on the quasi-real-time data obtained from “Universitetskiy-Tatyana” satellite and other Internet resources). A multimedia lectures LIFE OF EARTH IN THE SOLAR ATMOSPHERE containing the basic information and demonstrations of heliophysics (including Sun structure and solar activity, heliosphere and geophysics, solar-terrestrial connections and solar influence on the Earth’s life) was created for upper high-school and junior university students. For the upper-university students there a dozen special computerized hands-on exercises were created based on the experimental quasi-real-time data obtained from our satellites. Students specializing in space physics from a few Russian universities are involved in scientific work. Educational materials focus on upper high school, middle university and special level for space physics students. Moscow State University is now extending its space science education programme by creating multimedia lectures on remote sensing, space factors and materials study, satellite design and development, etc. The space

  2. Stennis Space Center, State of Louisiana Extend Partnerships

    NASA Image and Video Library

    2003-10-07

    NASA Stennis Space Center (SSC) Interim Center Director Michael Rudolphi (second from right) presents Louisiana Gov. Mike Foster (second from left) an image from space of the area that comprised the Louisiana Purchase. Gov. Foster and Rudolphi signed a Memorandum of Understanding (MOU) between SSC and the state of Louisiana to promote technology transfer partnerships. Also pictured are Charles D'Agostino (left), executive director of the Louisiana Business and Technology Center, and Don Hutchison, secretary of the Louisiana Department of Economic Development.

  3. Discrete state space modeling and control of nonlinear unknown systems.

    PubMed

    Savran, Aydogan

    2013-11-01

    A novel procedure for integrating neural networks (NNs) with conventional techniques is proposed to design industrial modeling and control systems for nonlinear unknown systems. In the proposed approach, a new recurrent NN with a special architecture is constructed to obtain discrete-time state-space representations of nonlinear dynamical systems. It is referred as the discrete state-space neural network (DSSNN). In the DSSNN, the outputs of the hidden layer neurons of the DSSNN represent the system's (pseudo) state. The inputs are fed to output neurons and the delayed outputs of the hidden layer neurons are fed to their inputs via adjustable weights. The discrete state space model of the actual system is directly obtained by training the DSSNN with the input-output data. A training procedure based on the back-propagation through time (BPTT) algorithm is developed. The Levenberg-Marquardt (LM) method with a trust region approach is used to update the DSSNN weights. Linear state space models enable to use well developed conventional analysis and design techniques. Thus, building a linear model of a system has primary importance in industrial applications. Thus, a suitable linearization procedure is proposed to derive the linear state space model from the nonlinear DSSNN representation. The controllability, observability and stability properties are examined. The state feedback controllers are designed with both the linear quadratic regulator (LQR) and the pole placement techniques. The regulator and servo control problems are both addressed. A full order observer is also designed to estimate the state variables. The performance of the proposed procedure is demonstrated by applying for both single-input single-output (SISO) and multiple-input multiple-output (MIMO) nonlinear control problems. © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

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

    USGS Publications Warehouse

    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

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

    PubMed

    Zweig, C L; Kitchens, W M

    2009-07-01

    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, U.S.A., 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

  6. The 2004 Transit of Venus as a Space Science Education Opportunity

    NASA Astrophysics Data System (ADS)

    Odenwald, S.; Mayo, L.; Vondrak, R.; Thieman, J.; Hawkins, I.; Schultz, G.

    2003-12-01

    We will present some of the programs and activities that NASA and its missions are preparing in order to support public and K12 education in space science and astronomy using the 2004 transit of Venus as a focal event. The upcoming transit of Venus on June 8 offers a unique opportunity to educate students and the general public about the scale of the solar system and the universe, as well as basic issues in comparative planetology. NASA's Sun-Earth Connection Education Forum is offering a number of programs to take advantage of this rare event. Among these are a live web cast from Spain of the entire transit, a series of radio and TV programs directed at students and the general public, a web cast describing extra-solar planet searches using the transit geometry, and archived observations produced by public observatories and student-operated solar viewers. The NASA/OSS Education Forums will also partner with science museums, planetaria and teachers across the country to bring the transit of Venus 'down to Earth'. In addition to offering enrichment activities in mathematics and space science, we also describe collaborations that have yielded unique historical resources including online archives of newspaper articles from the 1874 and 1882 transits. In addition, in collaboration with the Library of Congress Music Division, we have supported a modern re-orchestration of John Philip Sousa's Transit of Venus March which has not been performed since 1883. We anticipate that the transit of Venus will be a significant event of considerable public interest and curiosity, if the newspaper headlines from the transit seen in 1882 are any indication.

  7. Transition from ring to beam arc distributions of water ions near the Space Shuttle orbiter

    NASA Technical Reports Server (NTRS)

    Cairns, Iver H.

    1990-01-01

    The distribution function of water ions produced near the Space Shuttle by charge exchange between ionospheric oxygen ions and outgassed water molecules is studied. The transition from a ring to a beam arc distribution function is described. The number density of water ions is found to increase monotonically with decreasing distance from the Shuttle.

  8. Predicting Boundary-Layer Transition on Space-Shuttle Re-Entry

    NASA Technical Reports Server (NTRS)

    Berry, Scott; Horvath, Tom; Merski, Ron; Liechty, Derek; Greene, Frank; Bibb, Karen; Buck, Greg; Hamilton, Harris; Weilmuenster, Jim; Campbell, Chuck; hide

    2008-01-01

    The BLT Prediction Tool ("BLT" signifies "Boundary Layer Transition") is provided as part of the Damage Assessment Team analysis package, which is utilized for analyzing local aerothermodynamics environments of damaged or repaired space-shuttle thermal protection tiles. Such analyses are helpful in deciding whether to repair launch-induced damage before re-entering the terrestrial atmosphere.

  9. The Transitional Space of History: Reflections on the Play of Roger Simon's Remembrance Pedagogy

    ERIC Educational Resources Information Center

    Farley, Lisa

    2014-01-01

    This paper reads Roger Simon's concept of "transactional memory" in relationship to D. W. Winnicott's theory of "transitional space" to examine the emotional dimensions of making historical significance. Drawing on a personal memory of archival study with Simon, I suggest that his attention to the ethical qualities of…

  10. Experience Transitioning Models and Data at the NOAA Space Weather Prediction Center

    NASA Astrophysics Data System (ADS)

    Berger, Thomas

    2016-07-01

    The NOAA Space Weather Prediction Center has a long history of transitioning research data and models into operations and with the validation activities required. The first stage in this process involves demonstrating that the capability has sufficient value to customers to justify the cost needed to transition it and to run it continuously and reliably in operations. Once the overall value is demonstrated, a substantial effort is then required to develop the operational software from the research codes. The next stage is to implement and test the software and product generation on the operational computers. Finally, effort must be devoted to establishing long-term measures of performance, maintaining the software, and working with forecasters, customers, and researchers to improve over time the operational capabilities. This multi-stage process of identifying, transitioning, and improving operational space weather capabilities will be discussed using recent examples. Plans for future activities will also be described.

  11. Quantum imaging with N-photon states in position space.

    PubMed

    Brainis, E

    2011-11-21

    We investigate the physics of quantum imaging with N > 2 entangled photons in position space. It is shown that, in paraxial approximation, the space-time propagation of the quantum state can be described by a generalized Huygens-Fresnel principle for the N-photon wave function. The formalism allows the initial conditions to be set on multiple reference planes, which is very convenient to describe the generation of multiple photon pairs in separate thin crystals. Applications involving state shaping and spatial entanglement swapping are developed.

  12. Analysis of physiological signals using state space correlation entropy.

    PubMed

    Tripathy, Rajesh Kumar; Deb, Suman; Dandapat, Samarendra

    2017-02-01

    In this letter, the authors propose a new entropy measure for analysis of time series. This measure is termed as the state space correlation entropy (SSCE). The state space reconstruction is used to evaluate the embedding vectors of a time series. The SSCE is computed from the probability of the correlations of the embedding vectors. The performance of SSCE measure is evaluated using both synthetic and real valued signals. The experimental results reveal that, the proposed SSCE measure along with SVM classifier have sensitivity value of 91.60%, which is higher than the performance of both sample entropy and permutation entropy features for detection of shockable ventricular arrhythmia.

  13. Phase transitions for random states and a semicircle law for the partial transpose

    NASA Astrophysics Data System (ADS)

    Aubrun, Guillaume; Szarek, Stanisław J.; Ye, Deping

    2012-03-01

    For a system of N identical particles in a random pure state, there is a threshold k0=k0(N)˜N/5 such that two subsystems of k particles each typically share entanglement if k>k0, and typically do not share entanglement if kspace. The analogous phase transition for the positive partial transpose (PPT) property can be described even more precisely. For example, for N qubits the two subsystems of size k are typically in a PPT state if kstate if k>k1. Since, for a given state of the entire system, the induced state of a subsystem is given by the partial trace, the above facts can be rephrased as properties of random induced states. An important step in the analysis depends on identifying the asymptotic spectral density of the partial transposes of such random induced states, a result which is interesting in its own right.

  14. Efficient computations of quantum canonical Gibbs state in phase space

    NASA Astrophysics Data System (ADS)

    Bondar, Denys I.; Campos, Andre G.; Cabrera, Renan; Rabitz, Herschel A.

    2016-06-01

    The Gibbs canonical state, as a maximum entropy density matrix, represents a quantum system in equilibrium with a thermostat. This state plays an essential role in thermodynamics and serves as the initial condition for nonequilibrium dynamical simulations. We solve a long standing problem for computing the Gibbs state Wigner function with nearly machine accuracy by solving the Bloch equation directly in the phase space. Furthermore, the algorithms are provided yielding high quality Wigner distributions for pure stationary states as well as for Thomas-Fermi and Bose-Einstein distributions. The developed numerical methods furnish a long-sought efficient computation framework for nonequilibrium quantum simulations directly in the Wigner representation.

  15. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

    SciTech Connect

    Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; Okamoto, Satoshi; Xiao, Di

    2015-06-16

    Layered transition-metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperature of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX3 can be a promising platform to explore two-dimensional magnetic phenomena.

  16. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

    DOE PAGES

    Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; ...

    2015-06-16

    Layered transition-metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperaturemore » of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX3 can be a promising platform to explore two-dimensional magnetic phenomena.« less

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

    NASA Astrophysics Data System (ADS)

    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).

  18. Computing ensembles of transitions from stable states: Dynamic importance sampling.

    PubMed

    Perilla, Juan R; Beckstein, Oliver; Denning, Elizabeth J; Woolf, Thomas B

    2011-01-30

    There is an increasing dataset of solved biomolecular structures in more than one conformation and increasing evidence that large-scale conformational change is critical for biomolecular function. In this article, we present our implementation of a dynamic importance sampling (DIMS) algorithm that is directed toward improving our understanding of important intermediate states between experimentally defined starting and ending points. This complements traditional molecular dynamics methods where most of the sampling time is spent in the stable free energy wells defined by these initial and final points. As such, the algorithm creates a candidate set of transitions that provide insights for the much slower and probably most important, functionally relevant degrees of freedom. The method is implemented in the program CHARMM and is tested on six systems of growing size and complexity. These systems, the folding of Protein A and of Protein G, the conformational changes in the calcium sensor S100A6, the glucose-galactose-binding protein, maltodextrin, and lactoferrin, are also compared against other approaches that have been suggested in the literature. The results suggest good sampling on a diverse set of intermediates for all six systems with an ability to control the bias and thus to sample distributions of trajectories for the analysis of intermediate states.

  19. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

    NASA Astrophysics Data System (ADS)

    Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; Okamoto, Satoshi; Xiao, Di

    2015-06-01

    Layered transition-metal trichalcogenides with the chemical formula A B X3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides. We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperature of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic Néel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. Our study suggests that A B X3 can be a promising platform to explore two-dimensional magnetic phenomena.

  20. Topological phase transition and interface states in hybrid plasmonic-photonic systems

    NASA Astrophysics Data System (ADS)

    Ge, Lixin; Liu, Liang; Xiao, Meng; Du, Guiqiang; Shi, Lei; Han, Dezhuan; Chan, C. T.; Zi, Jian

    2017-06-01

    The geometric phase and topological property for one-dimensional hybrid plasmonic-photonic crystals consisting of a simple lattice of graphene sheets are investigated systematically. For transverse magnetic waves, both plasmonic and photonic modes exist in the momentum space. The accidental degeneracy point of these two kinds of modes is identified to be a diabolic point accompanied with a topological phase transition. For a closed loop around this degeneracy point, the Berry phase is π as a consequence of the discontinuous jump of the geometric Zak phase. The wave impedance is calculated analytically for the semi-infinite system, and the corresponding topological interface states either start from or terminate at the degeneracy point. This type of localized interface state may find potential applications in manipulation of photon emission of quantum dots, optical sensing and enhancement of nonlinear effects, etc.

  1. MOST SPACE TELESCOPE PHOTOMETRY OF THE 2010 JANUARY TRANSIT OF EXTRASOLAR PLANET HD80606b

    SciTech Connect

    Roberts, Jessica E.; Barnes, Jason W.; Rowe, Jason F.

    2013-01-01

    We present observations of the full 2010 January transit of HD80606b from the Canadian microsatellite, Microvariability and Oscillations of Stars. By employing a space-based telescope, we monitor the entire transit, thus limiting systematic errors that result from ground observations. We determine measurements for the planetary radius (R{sub p} = 0.987 {+-} 0.061 R {sub Jup}) and inclination (i = 89. Degree-Sign 283 {+-} 0.024) by constraining our fits with the observed parameters of different groups. Our measured mid-transit time of 2455210.6449 {+-} 0.0034 HJD is consistent with the 2010 Spitzer results and is 20 minutes earlier than predicted by groups who observed the 2009 June transit.

  2. MOST Space Telescope Photometry of the 2010 January Transit of Extrasolar Planet HD80606b

    NASA Astrophysics Data System (ADS)

    Roberts, Jessica E.; Barnes, Jason W.; Rowe, Jason F.; Fortney, Jonathan J.

    2013-01-01

    We present observations of the full 2010 January transit of HD80606b from the Canadian microsatellite, Microvariability and Oscillations of Stars. By employing a space-based telescope, we monitor the entire transit, thus limiting systematic errors that result from ground observations. We determine measurements for the planetary radius (Rp = 0.987 ± 0.061 R Jup) and inclination (i = 89.°283 ± 0.024) by constraining our fits with the observed parameters of different groups. Our measured mid-transit time of 2455210.6449 ± 0.0034 HJD is consistent with the 2010 Spitzer results and is 20 minutes earlier than predicted by groups who observed the 2009 June transit.

  3. Time-dependent evolution of cosmic-ray-modified shock structure: Transition to steady state

    NASA Technical Reports Server (NTRS)

    Donohue, D. J.; Zank, G. P.; Webb, G. M.

    1994-01-01

    Steady state solutions to the two-fluid equations of cosmic-ray-modified shock structure were investigated first by Drury and Volk (1981). Their analysis revealed, among other properties, that there exist regions of upstream parameter space where the equations possess three different downstream solutions for a given upstream state. In this paper we investigate whether or not all these solutions can occur as time-asymptotic states in a physically realistic evolution. To do this, we investigate the time-dependent evolution of the two-fluid cosmic-ray equations in going from a specified initial condition to a steady state. Our results indicate that the time-asymptotic solution is strictly single-valued, and it undergoes a transition from weakly to strongly cosmic-ray-modified at a critical value of the upstream cosmic ray energy density. The expansion of supernova remnant shocks is considered as an example, and it is shown that the strong to weak transition is in fact more likely. The third intermediate solution is shown to influence the time-dependent evolution of the shock, but it is not found to be a stable time-asymptotic state. Timescales for convergence to these states and their implications for the efficiency of shock acceleration are considered. We also investigate the effects of a recently introduced model for the injection of seed particles into the shock accelerated cosmic-ray population. The injection is found to result in a more strongly cosmic-ray-dominated shock, which supports our conclusion that for most classes of intermediate and strong cosmic-ray-modified shocks, the downstream cosmic-ray pressure component is at least as large as the thermal gas pressure, independent of the upstream state. As a result, cosmic rays almost always play a significant role in determining the shock structure and dissipation and they cannot be regarded as test particles.

  4. Universal space-time scaling symmetry in the dynamics of bosons across a quantum phase transition.

    PubMed

    Clark, Logan W; Feng, Lei; Chin, Cheng

    2016-11-04

    The dynamics of many-body systems spanning condensed matter, cosmology, and beyond are hypothesized to be universal when the systems cross continuous phase transitions. The universal dynamics are expected to satisfy a scaling symmetry of space and time with the crossing rate, inspired by the Kibble-Zurek mechanism. We test this symmetry based on Bose condensates in a shaken optical lattice. Shaking the lattice drives condensates across an effectively ferromagnetic quantum phase transition. After crossing the critical point, the condensates manifest delayed growth of spin fluctuations and develop antiferromagnetic spatial correlations resulting from the sub-Poisson distribution of the spacing between topological defects. The fluctuations and correlations are invariant in scaled space-time coordinates, in support of the scaling symmetry of quantum critical dynamics.

  5. Universal space-time scaling symmetry in the dynamics of bosons across a quantum phase transition

    NASA Astrophysics Data System (ADS)

    Clark, Logan W.; Feng, Lei; Chin, Cheng

    2016-11-01

    The dynamics of many-body systems spanning condensed matter, cosmology, and beyond are hypothesized to be universal when the systems cross continuous phase transitions. The universal dynamics are expected to satisfy a scaling symmetry of space and time with the crossing rate, inspired by the Kibble-Zurek mechanism. We test this symmetry based on Bose condensates in a shaken optical lattice. Shaking the lattice drives condensates across an effectively ferromagnetic quantum phase transition. After crossing the critical point, the condensates manifest delayed growth of spin fluctuations and develop antiferromagnetic spatial correlations resulting from the sub-Poisson distribution of the spacing between topological defects. The fluctuations and correlations are invariant in scaled space-time coordinates, in support of the scaling symmetry of quantum critical dynamics.

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

    SciTech Connect

    Metz, R.B.

    1991-12-01

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

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

    SciTech Connect

    Metz, R.B.

    1991-12-01

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

  8. Enabling technologies for transition to utilization of space-based resources and operations

    NASA Technical Reports Server (NTRS)

    Sadin, S. R.; Litty, J. D.

    1985-01-01

    This article explores a potential scenario for the further development of space infrastructure resources and operations management. It is a scenario that transitions from the current ground-based system to an architecture that is predominantly space-based by exploiting key mission systems in an operational support role. If this view is accurate, an examination of the range of potential infrastructure elements and how they might interact in a maximally productive space-based operations complex is needed, innovative technologies beyond the current Shuttle and Space Station legacy need to be identified, and research programs pursued. Development of technologies within the areas of telerobotics, machine autonomy, human autonomy, in-space manufacturing and construction, propulsion and energy is discussed.

  9. Enabling technologies for transition to utilization of space-based resources and operations

    NASA Technical Reports Server (NTRS)

    Sadin, S. R.; Litty, J. D.

    1985-01-01

    This article explores a potential scenario for the further development of space infrastructure resources and operations management. It is a scenario that transitions from the current ground-based system to an architecture that is predominantly space-based by exploiting key mission systems in an operational support role. If this view is accurate, an examination of the range of potential infrastructure elements and how they might interact in a maximally productive space-based operations complex is needed, innovative technologies beyond the current Shuttle and Space Station legacy need to be identified, and research programs pursued. Development of technologies within the areas of telerobotics, machine autonomy, human autonomy, in-space manufacturing and construction, propulsion and energy is discussed.

  10. Tunable frequency stabilization to Zeeman sublevel transitions between an intermediate state and Rydberg states

    NASA Astrophysics Data System (ADS)

    Bao, Shanxia; Zhang, Hao; Zhou, Jian; Zhang, Linjie; Zhao, Jianming; Xiao, Liantuan; Jia, Suotang

    2017-01-01

    We demonstrate a robust method of direct laser frequency locking on the Zeeman sublevel transitions between an intermediate state and Rydberg states, with continuously tunable frequency range from  -35 MHz to  +35 MHz, which is based on electromagnetically induced transparency (EIT) spectra of nondegenerate Zeeman sublevels in a Rydberg cascade system. With a small axial magnetic field, the EIT spectrum will split into two individual sub-peaks due to the Zeeman Effect of three energy levels, including the 133Cs 6S1/2, 6P3/2 and nl Rydberg states which form the cascade system. It is shown that the coupling field, corresponding to the transitions between the Zeeman sublevels of the intermediate state and Rydberg state, can be locked arbitrarily on any one of the two EIT sub-peaks. The frequency stability of locked lasers is bounded by 0.81 MHz. The root of Allan variance of the frequency reaches a minimum of 2.06× {{10}-8} for an averaging time of 512 s.

  11. Implementing Secondary Transition Evidence-Based Practices: A Multi-State Survey of Transition Service Providers

    ERIC Educational Resources Information Center

    Mazzotti, Valerie L.; Plotner, Anthony J.

    2016-01-01

    Inadequate transition outcomes for youth with disabilities have produced a call for enhanced transition service delivery that includes implementation of evidence-based practices (EBPs). However, research indicates transition service providers still lack the knowledge and skills to effectively implement EBPs to ensure youth with disabilities…

  12. Space Cooling in the United States: A Market Deep Dive

    SciTech Connect

    Baxter, Van D.; Sikes, Karen; Khowailed, Gannate

    2016-01-01

    The American space cooling market is experiencing stricter efficiency standards, prosperous economic conditions, a steadily recovering housing market, population migration shift to warmer climates, and declining electricity prices. These factors have yielded a climate conducive to growth in air conditioning (AC) and air source heat pump (HP) shipments in the recent past with total AC and HP shipments in 2015 accounting for 6.8 million units, showing a growth of 32 % relative to 2010. In this article, the authors investigate the impact that regulatory changes and economic changes have had on unit shipments and identify future market influencers, including the introduction of advanced HVAC technologies and transition to more environmentally friendly refrigerants.

  13. Aeroacoustoelasticity in state-space format using CHIEF regularization

    NASA Astrophysics Data System (ADS)

    Gennaretti, M.; Iemma, U.

    2003-06-01

    This paper deals with aeroacoustoelastic modeling for analysis of the acoustic field inside an aircraft cabin. The aim is the identification of a state-space format for aeroacoustoelasticity equations applicable, for instance, for synthesis of an active control law devoted to cabin noise abatement. Specifically, attention is focused on the development of the aeroelastic operator, starting from a boundary integral equation method for the exterior compressible-aerodynamics solution. As is well known, in such a type of application of the boundary integral equation method, singularities occur in the algebraic equations resulting from discretization of the integral operator. Here, the discretized aerodynamic operator is regularized by using the CHIEF technique, that consists of augmenting the algebraic problem with homogeneous conditions at points in the interior domain (the cabin space, in our problem). Then, in order to obtain the state-space format model of the aeroacoustoelastic operator, the resulting trascendental aerodynamic transfer functions between structural Lagrangean variables and generalized aerodynamic forces are approximated through rational polynomials, and the additional aerodynamic states induced by their poles are included in the set of state-space variables.

  14. Parameter redundancy in discrete state-space and integrated models.

    PubMed

    Cole, Diana J; McCrea, Rachel S

    2016-09-01

    Discrete state-space models are used in ecology to describe the dynamics of wild animal populations, with parameters, such as the probability of survival, being of ecological interest. For a particular parametrization of a model it is not always clear which parameters can be estimated. This inability to estimate all parameters is known as parameter redundancy or a model is described as nonidentifiable. In this paper we develop methods that can be used to detect parameter redundancy in discrete state-space models. An exhaustive summary is a combination of parameters that fully specify a model. To use general methods for detecting parameter redundancy a suitable exhaustive summary is required. This paper proposes two methods for the derivation of an exhaustive summary for discrete state-space models using discrete analogues of methods for continuous state-space models. We also demonstrate that combining multiple data sets, through the use of an integrated population model, may result in a model in which all parameters are estimable, even though models fitted to the separate data sets may be parameter redundant. © 2016 The Author. Biometrical Journal published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Transition from Fowler-Nordheim field emission to space charge limited current density

    NASA Astrophysics Data System (ADS)

    Feng, Y.; Verboncoeur, J. P.

    2006-07-01

    The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement β >10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response.

  16. Transition from Fowler-Nordheim field emission to space charge limited current density

    SciTech Connect

    Feng, Y.; Verboncoeur, J. P.

    2006-07-15

    The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement {beta}>10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response.

  17. The Apollo Number: Space Suits, Self-Support, and the Walk-Run Transition

    PubMed Central

    Carr, Christopher E.; McGee, Jeremy

    2009-01-01

    Background How space suits affect the preferred walk-run transition is an open question with relevance to human biomechanics and planetary extravehicular activity. Walking and running energetics differ; in reduced gravity (<0.5 g), running, unlike on Earth, uses less energy per distance than walking. Methodology/Principal Findings The walk-run transition (denoted *) correlates with the Froude Number (Fr = v2/gL, velocity v, gravitational acceleration g, leg length L). Human unsuited Fr* is relatively constant (∼0.5) with gravity but increases substantially with decreasing gravity below ∼0.4 g, rising to 0.9 in 1/6 g; space suits appear to lower Fr*. Because of pressure forces, space suits partially (1 g) or completely (lunar-g) support their own weight. We define the Apollo Number (Ap = Fr/M) as an expected invariant of locomotion under manipulations of M, the ratio of human-supported to total transported mass. We hypothesize that for lunar suited conditions Ap* but not Fr* will be near 0.9, because the Apollo Number captures the effect of space suit self-support. We used the Apollo Lunar Surface Journal and other sources to identify 38 gait events during lunar exploration for which we could determine gait type (walk/lope/run) and calculate Ap. We estimated the binary transition between walk/lope (0) and run (1), yielding Fr* (0.36±0.11, mean±95% CI) and Ap* (0.68±0.20). Conclusions/Significance The Apollo Number explains 60% of the difference between suited and unsuited Fr*, appears to capture in large part the effects of space suits on the walk-run transition, and provides several testable predictions for space suit locomotion and, of increasing relevance here on Earth, exoskeleton locomotion. The knowledge of how space suits affect gait transitions can be used to optimize space suits for use on the Moon and Mars. PMID:19672305

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

    NASA Astrophysics Data System (ADS)

    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. Transiting exoplanets from the CoRoT space mission. XXVI. CoRoT-24: a transiting multiplanet system

    NASA Astrophysics Data System (ADS)

    Alonso, R.; Moutou, C.; Endl, M.; Almenara, J.-M.; Guenther, E. W.; Deleuil, M.; Hatzes, A.; Aigrain, S.; Auvergne, M.; Baglin, A.; Barge, P.; Bonomo, A. S.; Bordé, P.; Bouchy, F.; Cavarroc, C.; Cabrera, J.; Carpano, S.; Csizmadia, Sz.; Cochran, W. D.; Deeg, H. J.; Díaz, R. F.; Dvorak, R.; Erikson, A.; Ferraz-Mello, S.; Fridlund, M.; Fruth, T.; Gandolfi, D.; Gillon, M.; Grziwa, S.; Guillot, T.; Hébrard, G.; Jorda, L.; Léger, A.; Lammer, H.; Lovis, C.; MacQueen, P. J.; Mazeh, T.; Ofir, A.; Ollivier, M.; Pasternacki, T.; Pätzold, M.; Queloz, D.; Rauer, H.; Rouan, D.; Santerne, A.; Schneider, J.; Tadeu dos Santos, M.; Tingley, B.; Titz-Weider, R.; Weingrill, J.; Wuchterl, G.

    2014-07-01

    We present the discovery of a candidate multiply transiting system, the first one found in the CoRoT mission. Two transit-like features with periods of 5.11 and 11.76 d are detected in the CoRoT light curve around a main sequence K1V star of r = 15.1. If the features are due to transiting planets around the same star, these would correspond to objects of 3.7 ± 0.4 and 5.0 ± 0.5 R⊕ , respectively. Several radial velocities serve to provide an upper limit of 5.7 M⊕ for the 5.11 d signal and to tentatively measure a mass of 28+11-11 M⊕ for the object transiting with a 11.76 d period. These measurements imply low density objects, with a significant gaseous envelope. The detailed analysis of the photometric and spectroscopic data serves to estimate the probability that the observations are caused by transiting Neptune-sized planets as much as over 26 times higher than a blend scenario involving only one transiting planet and as much as over 900 times higher than a scenario involving two blends and no planets. The radial velocities show a long-term modulation that might be attributed to a 1.5 MJup planet orbiting at 1.8 AU from the host, but more data are required to determine the precise orbital parameters of this companion. The CoRoT space mission, launched on 27 December 2006, has been developed and is operated by the CNES, with the contribution of Austria, Belgium, Brazil, ESA (RSSD and Science Program), Germany, and Spain. Some of the observations were made with the HARPS spectrograph at ESO La Silla Observatory (184.C-0639) and with the HIRES spectrograph at the Keck Telescope (N035Hr, N143Hr 260 and N095Hr). Partly based on observations obtained at ESO Paranal Observatory, Chile (086.C-0235(A) and B).Tables 2-4 and Fig. 12 are available in electronic form at http://www.aanda.org

  20. Transition-state ensemble in enzyme catalysis: possibility, reality, or necessity?

    PubMed

    Ma, B; Kumar, S; Tsai, C J; Hu, Z; Nussinov, R

    2000-04-21

    Proteins are not rigid structures; they are dynamic entities, with numerous conformational isomers (substates). The dynamic nature of protein structures amplifies the structural variation of the transition state for chemical reactions performed by proteins. This suggests that utilizing a transition state ensemble to describe chemical reactions involving proteins may be a useful representation. Here we re-examine the nature of the transition state of protein chemical reactions (enzyme catalysis), considering both recent developments in chemical reaction theory (Marcus theory for SN2 reactions), and protein dynamics effects. The classical theory of chemical reactions relies on the assumption that a reaction must pass through an obligatory transition-state structure. The widely accepted view of enzymatic catalysis holds that there is tight binding of the substrate to the transition-state structure, lowering the activation energy. This picture, may, however, be oversimplified. The real meaning of a transition state is a surface, not a single saddle point on the potential energy surface. In a reaction with a "loose" transition-state structure, the entire transition-state region, rather than a single saddle point, contributes to reaction kinetics. Consequently, here we explore the validity of such a model, namely, the enzymatic modulation of the transition-state surface. We examine its utility in explaining enzyme catalysis. We analyse the possibility that instead of optimizing binding to a well-defined transition-state structure, enzymes are optimized by evolution to bind efficiently with a transition-state ensemble, with a broad range of activated conformations. For enzyme catalysis, the key issue is still transition state (ensemble) stabilization. The source of the catalytic power is the modulation of the transition state. However, our definition of the transition state is the entire transition-state surface rather just than a single well-defined structure. This view

  1. State Space Identification of Linear Deterministic Rainfall-Runoff Models

    NASA Astrophysics Data System (ADS)

    Ramos, José; Mallants, Dirk; Feyen, Jan

    1995-06-01

    Rainfall-runoff models of the black box type abound in the water resources literature (i.e., transfer function, autoregressive moving average (ARMA), ARMAX, state space, etc.). The corresponding system identification algorithms for such models are known to be numerically efficient and accurate, leading in most cases to good parsimonious representations of the rainfall-runoff process. Alternatively, every model in transfer function, ARMA, and ARMAX form has an equivalent state space representation. However, state space models do not necessarily have simple system identification algorithms, unless the system matrices are restricted to some canonical form. Furthermore, state space system identification algorithms that work with the rainfall/runoff data directly (i.e., covariance free), require initial conditions and are inherently iterative and nonlinear. In this paper we present a state space system identification theory which overcomes these limitations. One advantage of such a theory is that the corresponding algorithms are highly robust to additive noise in the data. They are referred to as "subspace algorithms" due to their ability to separate the signal subspace from the noise subspace. The main advantages of the subspace algorithms are the automatic structure identification (system order), geometrical insights (notions of angle between subspaces), and the fact that they rely on robust numerical procedures (singular value decomposition). In this paper, two algorithms are presented. The first one is a two-step procedure, where the impulse response (unit hydrograph ordinates for the single-input, single-output case) are computed from the input/output data by solving a constrained deconvolution problem. These impulse response ordinates are then used as inputs for identifying the system matrices by means of a Hankel-based realization algorithm. The second approach uses the data directly to identify the system matrices, bypassing the deconvolution step. The

  2. Coherent states on horospheric three-dimensional Lobachevsky space

    SciTech Connect

    Kurochkin, Yu. Shoukavy, Dz.; Rybak, I.

    2016-08-15

    In the paper it is shown that due to separation of variables in the Laplace-Beltrami operator (Hamiltonian of a free quantum particle) in horospheric and quasi-Cartesian coordinates of three dimensional Lobachevsky space, it is possible to introduce standard (“conventional” according to Perelomov [Generalized Coherent States and Their Applications (Springer-Verlag, 1986), p. 320]) coherent states. Some problems (oscillator on horosphere, charged particle in analogy of constant uniform magnetic field) where coherent states are suitable for treating were considered.

  3. Naval Space Surveillance System (NAVSPASUR) solid state transmitter modernization

    NASA Astrophysics Data System (ADS)

    Francoeur, A. R.

    The author describes the design of the modernized solid-state transmitter for the US Naval Space Surveillance System (NAVSPASUR) station transmitters at Jordan Lake, AL, Gila River, AZ, and Lake Kickapoo, TX. The modernized NAVSPASUR is the highest average power solid-state transmitter ever produced. With the antenna gain of the system, it produces an effective radiated average power in excess of 98 dBw. Solid-state modernization of the NAVSPASUR transmitter has produced significant cost and performance improvements, which are expected to extend the operating life of the system into the next century.

  4. Controllable transition from positive space charge to negative space charge in an inverted cylindrical magnetron

    SciTech Connect

    Rane, R. Ranjan, M.; Mukherjee, S.; Bandyopadhyay, M.

    2016-01-15

    The combined effect of magnetic field (B), gas pressure (P), and the corresponding discharge voltage on the discharge properties of argon in inverted cylindrical magnetron has been investigated. In the experiment, anode is biased with continuous 10 ms sinusoidal half wave. It is observed that at a comparatively higher magnetic field (i.e., >200 gauss) and lower operating pressure (i.e., <1 × 10{sup −3} mbar), the discharge extinguishes and demands a high voltage to reignite. Discharge current increases with increase in magnetic field and starts reducing at sufficiently higher magnetic field for a particular discharge voltage due to restricted electron diffusion towards the anode. It is observed that B/P ratio plays an important role in sustaining the discharge and is constant for a discharge voltage. The discharge is transformed to negative space charge regime from positive space charge regime at certain B/P ratio and this ratio varies linearly with the discharge voltage. The space charge reversal is indicated by the radial profile of the floating potential and plasma potential in between two electrodes for different magnetic fields. At a particular higher magnetic field (beyond 100 gauss), the floating potential increases gradually with the radial distance from cathode, whereas it remains almost constant at lower magnetic field.

  5. Controllable transition from positive space charge to negative space charge in an inverted cylindrical magnetron

    NASA Astrophysics Data System (ADS)

    Rane, R.; Bandyopadhyay, M.; Ranjan, M.; Mukherjee, S.

    2016-01-01

    The combined effect of magnetic field (B), gas pressure (P), and the corresponding discharge voltage on the discharge properties of argon in inverted cylindrical magnetron has been investigated. In the experiment, anode is biased with continuous 10 ms sinusoidal half wave. It is observed that at a comparatively higher magnetic field (i.e., >200 gauss) and lower operating pressure (i.e., <1 × 10-3 mbar), the discharge extinguishes and demands a high voltage to reignite. Discharge current increases with increase in magnetic field and starts reducing at sufficiently higher magnetic field for a particular discharge voltage due to restricted electron diffusion towards the anode. It is observed that B/P ratio plays an important role in sustaining the discharge and is constant for a discharge voltage. The discharge is transformed to negative space charge regime from positive space charge regime at certain B/P ratio and this ratio varies linearly with the discharge voltage. The space charge reversal is indicated by the radial profile of the floating potential and plasma potential in between two electrodes for different magnetic fields. At a particular higher magnetic field (beyond 100 gauss), the floating potential increases gradually with the radial distance from cathode, whereas it remains almost constant at lower magnetic field.

  6. Variable-cell double-ended surface walking method for fast transition state location of solid phase transitions.

    PubMed

    Zhang, Xiao-Jie; Liu, Zhi-Pan

    2015-10-13

    To identify the low energy pathway for solid-to-solid phase transition has been a great challenge in physics and material science. This work develops a new theoretical method, namely, variable-cell double-ended surface walking (VC-DESW) to locate the transition state (TS) and deduce the pathway in solid phase transition. Inherited from the DESW method ( J. Chem. Theory Comput. 2013 , 9 , 5745 ) for molecular systems, the VC-DESW method implements an efficient mechanism to couple the lattice and atom degrees of freedom. The method features with fast pseudopathway building and accurate TS location for solid phase transition systems without requiring expensive Hessian computation and iterative pathway optimization. A generalized coordinate, consisting of the lattice vectors and the scaled atomic coordinates, is designed for describing the crystal potential energy surface (PES), which is able to capture the anisotropic behavior in phase transition. By comparing with the existing method for solid phase transition in different systems, we show that the VC-DESW method can be much more efficient for finding the TS in crystal phase transition. With the combination of the recently developed unbiased stochastic surface walking pathway sampling method, the VC-DESW is further utilized to resolve the lowest energy pathway of SiO2 α-quartz to quartz-II phase transition from many likely reaction pathways. These new methods provide a powerful platform for understanding and predicting the solid phase transition mechanism and kinetics.

  7. Quantum state space as a maximal consistent set

    NASA Astrophysics Data System (ADS)

    Tabia, Gelo Noel

    2012-02-01

    Measurement statistics in quantum theory are obtained from the Born rule and the uniqueness of the probability measure it assigns through quantum states is guaranteed by Gleason's theorem. Thus, a possible systematic way of exploring the geometry of quantum state space expresses quantum states in terms of outcome probabilities of a symmetric informationally complete measurement. This specific choice for representing quantum states is motivated by how the associated probability space provides a natural venue for characterizing the set of quantum states as a geometric construct called a maximal consistent set. We define the conditions for consistency and maximality of a set, provide some examples of maximal consistent sets and attempt to deduce the steps for building up a maximal consistent set of probability distributions equivalent to Hilbert space. In particular, we demonstrate how the reconstruction procedure works for qutrits and observe how it reveals an elegant underlying symmetry among five SIC-POVMs and a complete set of mutually unbiased bases, known in finite affine geometry as the Hesse configuration.

  8. Using the International Space Station (ISS) Oxygen Generation Assembly (OGA) Is Not Feasible for Mars Transit

    NASA Technical Reports Server (NTRS)

    Jones, Harry W.

    2016-01-01

    A review of two papers on improving the International Space Station (ISS) Oxygen Generation Assembly (OGA) shows that it would not save substantial mass on a Mars transit. The ISS OGA requires redesign for satisfactory operation, even for the ISS. The planned improvements of the OGA for ISS would not be sufficient to make it suitable for Mars, because Mars transit life support has significantly different requirements than ISS. The OGA for Mars should have lower mass, better reliability and maintainability, greater safety, radiation hardening, and capability for quiescent operation. NASA's methodical, disciplined systems engineering process should be used to develop the appropriate system.

  9. Traffic model with an absorbing-state phase transition.

    PubMed

    Iannini, M L L; Dickman, Ronald

    2017-02-01

    We consider a modified Nagel-Schreckenberg (NS) model in which drivers do not decelerate if their speed is smaller than the headway (number of empty sites to the car ahead). (In the original NS model, such a reduction in speed occurs with probability p, independent of the headway, as long as the current speed is greater than zero.) In the modified model the free-flow state (with all vehicles traveling at the maximum speed, v_{max}) is absorbing for densities ρ smaller than a critical value ρ_{c}=1/(v_{max}+2). The phase diagram in the ρ-p plane is reentrant: for densities in the range ρ_{c,<}<ρ<ρ_{c}, both small and large values of p favor free flow, while for intermediate values, a nonzero fraction of vehicles have speeds transition in the original model. Our results suggest an unexpected connection between traffic models and stochastic sandpiles.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  11. Transition state analogs of 5'-methylthioadenosine nucleosidase disrupt quorum sensing.

    SciTech Connect

    Gutierrez, J.; Crowder, T; Rinaldo-Matthis, A; Ho, M; Almo, S; Schramm, V

    2009-01-01

    5'-Methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) is a bacterial enzyme involved in S-adenosylmethionine-related quorum sensing pathways that induce bacterial pathogenesis factors. Transition state analogs MT-DADMe-Immucillin-A, EtT-DADMe-Immucillin-A and BuT-DADMe-Immucillin-A are slow-onset, tight-binding inhibitors of Vibrio cholerae MTAN (VcMTAN), with equilibrium dissociation constants of 73, 70 and 208 pM, respectively. Structural analysis of VcMTAN with BuT-DADMe-Immucillin-A revealed interactions contributing to the high affinity. We found that in V. cholerae cells, these compounds are potent MTAN inhibitors with IC50 values of 27, 31 and 6 nM for MT-, EtT- and BuT-DADMe-Immucillin-A, respectively; the compounds disrupt autoinducer production in a dose-dependent manner without affecting growth. MT- and BuT-DADMe-Immucillin-A also inhibited autoinducer-2 production in enterohemorrhagic Escherichia coli O157:H7 with IC{sub 50} values of 600 and 125 nM, respectively. BuT-DADMe-Immucillin-A inhibition of autoinducer-2 production in both strains persisted for several generations and caused reduction in biofilm formation. These results support MTAN's role in quorum sensing and its potential as a target for bacterial anti-infective drug design.

  12. Electronic states at transition metal dichalcogenide lateral heterointerfaces

    NASA Astrophysics Data System (ADS)

    Avalos-Ovando, Oscar; Mastrogiuseppe, Diego; Ulloa, Sergio

    Materials with different band gaps are typically used to create heterostructures that enable band sculpting, depending on different shape and boundaries of the systems. These are used in diode lasers and high-speed transistors devices. Potential material candidates for such heterostructures at the monolayer level are the family of transition-metal dichalcogenides, MX2 (with M=Mo,W and X=S,Se), especially interesting materials with strong spin-orbit coupling and valley degrees of freedom. We consider lateral interfaces between pairs of these materials, and study the effect of different boundary geometries, motivated by recent experimental reports of the growth of such interfaces with different geometries. Using an effective 3-orbital tight-binding model, we focus our attention on monolayer ribbons and triangular flakes. We analyze the formation of edge/interface states for different gap nesting materials. We study the spatial distribution and orbital character of the wave functions throughout, as well as their dependence on interface termination. Supported by NSF DMR-1508325.

  13. Classical trajectory simulations of post-transition state dynamics

    NASA Astrophysics Data System (ADS)

    Lourderaj, Upakarasamy; Park, Kyoyeon; Hase, William L.

    Classical chemical dynamics simulations of post-transition state dynamics are reviewed. Most of the simulations involve direct dynamics for which the potential energy and gradient are obtained directly from an electronic structure theory. The chemical reaction attributes and chemical systems presented are product energy partitioning for Cl- ··· CH3Br → ClCH3 + Br- and C2H5F → C2H4 + HF dissociation, non-RRKM dynamics for cyclopropane stereomutation and the Cl- ··· CH3Cl complexes mediating the Cl- + CH3Cl SN2 nucleophilic substitution reaction, and non-IRC dynamics for the OH- + CH3F and F- + CH3OOH chemical reactions. These studies illustrate the important role of chemical dynamics simulations in understanding atomic-level reaction dynamics and interpreting experiments. They also show that widely used paradigms and model theories for interpreting reaction kinetics and dynamics are often inaccurate and are not applicable.

  14. State-Transition Structures in Physics and in Computation

    NASA Astrophysics Data System (ADS)

    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.

  15. Traffic model with an absorbing-state phase transition

    NASA Astrophysics Data System (ADS)

    Iannini, M. L. L.; Dickman, Ronald

    2017-02-01

    We consider a modified Nagel-Schreckenberg (NS) model in which drivers do not decelerate if their speed is smaller than the headway (number of empty sites to the car ahead). (In the original NS model, such a reduction in speed occurs with probability p , independent of the headway, as long as the current speed is greater than zero.) In the modified model the free-flow state (with all vehicles traveling at the maximum speed, vmax) is absorbing for densities ρ smaller than a critical value ρc=1 /(vmax+2 ) . The phase diagram in the ρ -p plane is reentrant: for densities in the range ρc ,<<ρ <ρc , both small and large values of p favor free flow, while for intermediate values, a nonzero fraction of vehicles have speeds transition in the original model. Our results suggest an unexpected connection between traffic models and stochastic sandpiles.

  16. Transition state theory for activated systems with driven anharmonic barriers

    NASA Astrophysics Data System (ADS)

    Revuelta, F.; Craven, Galen T.; Bartsch, Thomas; Borondo, F.; Benito, R. M.; Hernandez, Rigoberto

    2017-08-01

    Classical transition state theory has been extended to address chemical reactions across barriers that are driven and anharmonic. This resolves a challenge to the naive theory that necessarily leads to recrossings and approximate rates because it relies on a fixed dividing surface. We develop both perturbative and numerical methods for the computation of a time-dependent recrossing-free dividing surface for a model anharmonic system in a solvated environment that interacts strongly with an oscillatory external field. We extend our previous work, which relied either on a harmonic approximation or on periodic force driving. We demonstrate that the reaction rate, expressed as the long-time flux of reactive trajectories, can be extracted directly from the stability exponents, namely, Lyapunov exponents, of the moving dividing surface. Comparison to numerical results demonstrates the accuracy and robustness of this approach for the computation of optimal (recrossing-free) dividing surfaces and reaction rates in systems with Markovian solvation forces. The resulting reaction rates are in strong agreement with those determined from the long-time flux of reactive trajectories.

  17. Transition-state theory predicts clogging at the microscale

    NASA Astrophysics Data System (ADS)

    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.

  18. Transition-state theory predicts clogging at the microscale

    PubMed Central

    Laar, T. van de; Klooster, S. ten; Schroën, K.; Sprakel, J.

    2016-01-01

    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. PMID:27328715

  19. Transition state theory for activated systems with driven anharmonic barriers.

    PubMed

    Revuelta, F; Craven, Galen T; Bartsch, Thomas; Borondo, F; Benito, R M; Hernandez, Rigoberto

    2017-08-21

    Classical transition state theory has been extended to address chemical reactions across barriers that are driven and anharmonic. This resolves a challenge to the naive theory that necessarily leads to recrossings and approximate rates because it relies on a fixed dividing surface. We develop both perturbative and numerical methods for the computation of a time-dependent recrossing-free dividing surface for a model anharmonic system in a solvated environment that interacts strongly with an oscillatory external field. We extend our previous work, which relied either on a harmonic approximation or on periodic force driving. We demonstrate that the reaction rate, expressed as the long-time flux of reactive trajectories, can be extracted directly from the stability exponents, namely, Lyapunov exponents, of the moving dividing surface. Comparison to numerical results demonstrates the accuracy and robustness of this approach for the computation of optimal (recrossing-free) dividing surfaces and reaction rates in systems with Markovian solvation forces. The resulting reaction rates are in strong agreement with those determined from the long-time flux of reactive trajectories.

  20. Mantle transition zone discontinuities beneath the contiguous United States

    NASA Astrophysics Data System (ADS)

    Gao, Stephen S.; Liu, Kelly H.

    2014-08-01

    Using over 310,000 high-quality radial receiver functions recorded by the USArray and other seismic stations in the contiguous United States, the depths of the 410 km and 660 km discontinuities (d410 and d660) are mapped in over 1,000 consecutive overlapping circles with a radius of 1°. The average mantle transition zone (MTZ) thickness for both the western and central/eastern U.S. is within 3 km from the global average of 250 km, suggesting an overall normal MTZ temperature beneath both areas. The Pacific Coast Ranges and the southern Basin and Range Province are underlain by a depressed d410, indicating higher-than-normal temperature in the upper MTZ. The proposed Yellowstone and Raton hot spots are not associated with clear undulations of the MTZ discontinuities, but d410 beneath another proposed hot spot, Bermuda, is depressed significantly and d660 has a normal depth. Low-temperature regions are found in the upper MTZ associated with the subducted Juan de Fuca slab beneath the northern Rocky Mountains and in two circular areas beneath the northern Basin and Range Province and the southern Colorado Plateau. Part of the Great Plains is characterized by a depressed d660. This observation, when combined with results from seismic tomography, suggests the existence of a cold region in the lower MTZ, probably associated with subducted Farallon slab segments.

  1. Mott-Hubbard transition and spin-liquid state on the pyrochlore lattice

    NASA Astrophysics Data System (ADS)

    Swain, Nyayabanta; Tiwari, Rajarshi; Majumdar, Pinaki

    2016-10-01

    The pyrochlore lattice involves corner-sharing tetrahedra and the resulting geometric frustration is believed to suppress any antiferromagnetic order for Mott insulators on this structure. There are nevertheless short-range correlations which could be vital near the Mott-Hubbard insulator-metal transition. We use a static auxiliary-field-based Monte Carlo to study this problem in real space on reasonably large lattices. The method reduces to unrestricted Hartree-Fock at zero temperature but captures the key magnetic fluctuations at finite temperature. Our results reveal that increasing interaction drives the nonmagnetic (semi) metal to a "spin disordered" metal with small local moments, at some critical coupling, and then, through a small pseudogap window, to a large moment, gapped, Mott insulating phase at a larger coupling. The spin disordered metal has a finite residual resistivity which grows with interaction strength, diverging at the upper coupling. We present the resistivity, optical conductivity, and density of states across the metal-insulator transition and for varying temperature. These results set the stage for the more complex cases of Mott transition in the pyrochlore iridates and molybdates.

  2. Screened real-space Korringa-Kohn-Rostoker description of the relativistic and magnetic properties of transition metals

    NASA Astrophysics Data System (ADS)

    Petit, L.; Beiden, S. V.; Temmerman, W. M.; Szotek, Z.; Stocks, G. M.; Gehring, G. A.

    2000-10-01

    The use of the relativistic and spin-polarized real-space Korringa-Kohn-Rostoker (KKR) method is limited to small systems (less than 100 atoms). This is due to the prohibitively large CPU times needed for the inversion of the KKR matrix. To study systems of more than a thousand atoms, we have implemented the concept of a screened reference medium, within the fully relativistic spin-polarized version of the real-space locally self-consistent multiple-scattering method (LSMS). The LSMS method makes use of a local interaction zone (LIZ) for solving the quantum mechanical problem, while the Poisson equation is solved in the whole space. The screened reference medium gives rise to sparse KKR matrices and using state-of-the-art sparse matrix technology a substantial reduction in the CPU times is obtained, enabling applications of the method to systems whose LIZ consists of more than a thousand atoms. The method is benchmarked by application to the elemental transition metals, the fcc (face-centred-cubic) Co and Ni, and the bcc (body-centred cubic) Fe, and compared to the results of the conventional k-space methods. The convergence in real space of the magnetic moments, the magnetocrystalline anisotropy energy and the orbital moment anisotropy is discussed in detail.

  3. Dynamics of transitions between capillary stable states under weightlessness

    NASA Astrophysics Data System (ADS)

    Srikanth, Praveen

    The study of two phase systems with one of the phases obstructing the other is of importance in a lot of fields. Liquid droplets in airways and air bubbles in the blood stream both fall under this category of problems. Helium bubbles in hydrazine fuel lines of satellites also have been found to cause frequent thruster shutdown and also seriously affect spacecraft control. Studies have been carried out until now to look at static equilibrium topologies and stability of such two phase systems in straight, bent and laterally compressed capillaries. In this investigation we look at the dynamics of the transitions between the stable topologies identified for a straight cylindrical capillary. The break up of the interface could adversely affect system performance. OpenFOAM is used to compute transitions from a stable droplet to a plug or the reverse by suitably adding or removing the obstructing phase through inlet patches on the wall of the cylinder. The main parameters presented are the non-dimensional energy, non-dimensional transition times, non-dimensional transition volumes and the general dynamics of the transitions itself. Before computing transitions the static equilibrium topologies computed by OpenFOAM are compared with those predicted by Surface Evolver and are found to be within acceptable deviations. The grid dependence of these transitions has also been studied. Transitions are computed for contact angles in the range of 10° to 170°. Different modes of transitions are observed depending on the contact angle of the case for both the types of transitions. The transition volumes are compared to the volume of existence limits for the corresponding initial topology at a particular contact angle for both the transitions.

  4. A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes.

    PubMed

    Ghigo, Giovanni; Roos, Björn O; Stancil, P C; Weck, P F

    2004-11-01

    Ab initio calculations of low-lying electronic states of CrH are presented, including potential energies, dipole and transition dipole moment (TDM) functions, and radiative lifetimes for X (6)Sigma(+), A (6)Sigma(+), 3 (6)Sigma(+), 1 (6)Pi, 2 (6)Pi, 3 (6)Pi, and (6)Delta. Calculation of dynamic correlation effects was performed using the multistate complete active space second-order perturbation method, based on state-averaged complete active space self-consistent-field reference wave functions obtained with seven active electrons in an active space of 16 molecular orbitals. A relativistic atomic natural orbital-type basis set from the MOLCAS library was used for Cr. Good agreement is found between the current calculations and experiment for the lowest two (6)Sigma(+) states, the only states for which spectroscopic data are available. Potential curves for the 3 (6)Sigma(+) and 2 (6)Pi states are complicated by avoided crossings with higher states of the same symmetry, thus resulting in double-well structures for these two states. The measured bandhead T(0)=27 181 cm(-1), previously assigned to a (6)Pi<--X (6)Sigma(+) transition, is close to our value of T(0)=28 434 cm(-1) for the 2 (6)Pi state. We tentatively assign the ultraviolet band found experimentally at 30 386 cm(-1) to the 3 (6)Pi<--X (6)Sigma(+) transition for which the computed value is 29 660 cm(-1). The A (6)Sigma(+)<--X (6)Sigma(+) TDM and A (6)Sigma(+) lifetimes are found to be in reasonable agreement with previous calculations.

  5. Evaluating Russian space nuclear reactor technology for United States applications

    SciTech Connect

    Polansky, G.F.; Schmidt, G.L.; Voss, S.S.; Reynolds, E.L.

    1994-08-01

    Space nuclear power and nuclear electric propulsion are considered important technologies for planetary exploration, as well as selected earth orbit applications. The Nuclear Electric Propulsion Space Test Program (NEPSTP) was intended to provide an early flight demonstration of these technologies at relatively low cost through extensive use of existing Russian technology. The key element of Russian technology employed in the program was the Topaz II reactor. Refocusing of the activities of the Ballistic Missile Defense Organization (BMDO), combined with budgetary pressures, forced the cancellation of the NEPSTP at the end of the 1993 fiscal year. The NEPSTP was faced with many unique flight qualification issues. In general, the launch of a spacecraft employing a nuclear reactor power system complicates many spacecraft qualification activities. However, the NEPSTP activities were further complicated because the reactor power system was a Russian design. Therefore, this program considered not only the unique flight qualification issues associated with space nuclear power, but also with differences between Russian and United States flight qualification procedures. This paper presents an overview of the NEPSTP. The program goals, the proposed mission, the spacecraft, and the Topaz II space nuclear power system are described. The subject of flight qualification is examined and the inherent difficulties of qualifying a space reactor are described. The differences between United States and Russian flight qualification procedures are explored. A plan is then described that was developed to determine an appropriate flight qualification program for the Topaz II reactor to support a possible NEPSTP launch.

  6. Bayesian state space models for dynamic genetic network construction across multiple tissues.

    PubMed

    Liang, Yulan; Kelemen, Arpad

    2016-08-01

    Construction of gene-gene interaction networks and potential pathways is a challenging and important problem in genomic research for complex diseases while estimating the dynamic changes of the temporal correlations and non-stationarity are the keys in this process. In this paper, we develop dynamic state space models with hierarchical Bayesian settings to tackle this challenge for inferring the dynamic profiles and genetic networks associated with disease treatments. We treat both the stochastic transition matrix and the observation matrix time-variant and include temporal correlation structures in the covariance matrix estimations in the multivariate Bayesian state space models. The unevenly spaced short time courses with unseen time points are treated as hidden state variables. Hierarchical Bayesian approaches with various prior and hyper-prior models with Monte Carlo Markov Chain and Gibbs sampling algorithms are used to estimate the model parameters and the hidden state variables. We apply the proposed Hierarchical Bayesian state space models to multiple tissues (liver, skeletal muscle, and kidney) Affymetrix time course data sets following corticosteroid (CS) drug administration. Both simulation and real data analysis results show that the genomic changes over time and gene-gene interaction in response to CS treatment can be well captured by the proposed models. The proposed dynamic Hierarchical Bayesian state space modeling approaches could be expanded and applied to other large scale genomic data, such as next generation sequence (NGS) combined with real time and time varying electronic health record (EHR) for more comprehensive and robust systematic and network based analysis in order to transform big biomedical data into predictions and diagnostics for precision medicine and personalized healthcare with better decision making and patient outcomes.

  7. 31 CFR 593.413 - Transshipment or transit through the United States prohibited.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 31 Money and Finance:Treasury 3 2013-07-01 2013-07-01 false Transshipment or transit through the... LIBERIAN REGIME OF CHARLES TAYLOR SANCTIONS REGULATIONS Interpretations § 593.413 Transshipment or transit... apply to the importation into the United States, for transshipment or transit to third countries, of...

  8. 31 CFR 560.406 - Transshipment or transit through United States prohibited.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 3 2010-07-01 2010-07-01 false Transshipment or transit through... TRANSACTIONS REGULATIONS Interpretations § 560.406 Transshipment or transit through United States prohibited... or transit, of Iranian-origin goods or goods owned or controlled by the Government of Iran which...

  9. 31 CFR 593.413 - Transshipment or transit through the United States prohibited.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 31 Money and Finance:Treasury 3 2012-07-01 2012-07-01 false Transshipment or transit through the... LIBERIAN REGIME OF CHARLES TAYLOR SANCTIONS REGULATIONS Interpretations § 593.413 Transshipment or transit... apply to the importation into the United States, for transshipment or transit to third countries, of...

  10. 31 CFR 560.406 - Transshipment or transit through United States prohibited.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 31 Money and Finance:Treasury 3 2011-07-01 2011-07-01 false Transshipment or transit through... TRANSACTIONS REGULATIONS Interpretations § 560.406 Transshipment or transit through United States prohibited... or transit, of Iranian-origin goods or goods owned or controlled by the Government of Iran which...

  11. 31 CFR 545.404 - Transshipment or transit through the United States prohibited.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 3 2010-07-01 2010-07-01 false Transshipment or transit through the... (AFGHANISTAN) SANCTIONS REGULATIONS Interpretations § 545.404 Transshipment or transit through the United... the importation into the United States, for transshipment or transit, of foreign goods which...

  12. 31 CFR 593.413 - Transshipment or transit through the United States prohibited.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 31 Money and Finance:Treasury 3 2011-07-01 2011-07-01 false Transshipment or transit through the... LIBERIAN REGIME OF CHARLES TAYLOR SANCTIONS REGULATIONS Interpretations § 593.413 Transshipment or transit... apply to the importation into the United States, for transshipment or transit to third countries, of...

  13. 31 CFR 593.413 - Transshipment or transit through the United States prohibited.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 31 Money and Finance:Treasury 3 2014-07-01 2014-07-01 false Transshipment or transit through the... LIBERIAN REGIME OF CHARLES TAYLOR SANCTIONS REGULATIONS Interpretations § 593.413 Transshipment or transit... apply to the importation into the United States, for transshipment or transit to third countries, of...

  14. 31 CFR 593.413 - Transshipment or transit through the United States prohibited.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 3 2010-07-01 2010-07-01 false Transshipment or transit through the... LIBERIAN REGIME OF CHARLES TAYLOR SANCTIONS REGULATIONS Interpretations § 593.413 Transshipment or transit... apply to the importation into the United States, for transshipment or transit to third countries, of...

  15. 31 CFR 560.406 - Transshipment or transit through United States prohibited.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 31 Money and Finance:Treasury 3 2012-07-01 2012-07-01 false Transshipment or transit through... TRANSACTIONS REGULATIONS Interpretations § 560.406 Transshipment or transit through United States prohibited... or transit, of Iranian-origin goods or goods owned or controlled by the Government of Iran which...

  16. The Transition from State Care to Adulthood: International Examples of Best Practices

    ERIC Educational Resources Information Center

    Reid, Carrie

    2007-01-01

    The issue of outcomes for youth who transition from state care to adulthood is not unique to any one country. Youth exiting the child welfare system, or aging out, face a plethora of problems and issues associated with the transition to adulthood. For the majority of youth, the transition to adulthood represents a process that takes place over a…

  17. The Transition from State Care to Adulthood: International Examples of Best Practices

    ERIC Educational Resources Information Center

    Reid, Carrie

    2007-01-01

    The issue of outcomes for youth who transition from state care to adulthood is not unique to any one country. Youth exiting the child welfare system, or aging out, face a plethora of problems and issues associated with the transition to adulthood. For the majority of youth, the transition to adulthood represents a process that takes place over a…

  18. Evaluating transition state structures of vanadium-phosphatase protein complexes using shape analysis.

    PubMed

    Sánchez-Lombardo, Irma; Alvarez, Santiago; McLauchlan, Craig C; Crans, Debbie C

    2015-06-01

    Shape analysis of coordination complexes is well-suited to evaluate the subtle distortions in the trigonal bipyramidal (TBPY-5) geometry of vanadium coordinated in the active site of phosphatases and characterized by X-ray crystallography. Recent studies using the tau (τ) analysis support the assertion that vanadium is best described as a trigonal bipyramid, because this geometry is the ideal transition state geometry of the phosphate ester substrate hydrolysis (C.C. McLauchlan, B.J. Peters, G.R. Willsky, D.C. Crans, Coord. Chem. Rev. http://dx.doi.org/10.1016/j.ccr.2014.12.012 ; D.C. Crans, M.L. Tarlton, C.C. McLauchlan, Eur. J. Inorg. Chem. 2014, 4450-4468). Here we use continuous shape measures (CShM) analysis to investigate the structural space of the five-coordinate vanadium-phosphatase complexes associated with mechanistic transformations between the tetrahedral geometry and the five-coordinate high energy TBPY-5 geometry was discussed focusing on the protein tyrosine phosphatase 1B (PTP1B) enzyme. No evidence for square pyramidal geometries was observed in any vanadium-protein complexes. The shape analysis positioned the metal ion and the ligands in the active site reflecting the mechanism of the cleavage of the organic phosphate in a phosphatase. We identified the umbrella distortions to be directly on the reaction path between tetrahedral phosphate and the TBPY-5-types of high-energy species. The umbrella distortions of the trigonal bipyramid are therefore identified as being the most relevant types of transition state structures for the phosphoryl group transfer reactions for phosphatases and this may be related to the possibility that vanadium is an inhibitor for enzymes that support both exploded and five-coordinate transition states.

  19. Prediction of magnetic substorms using a state space model

    NASA Astrophysics Data System (ADS)

    Unnikrishnan, K.

    2012-02-01

    Nonlinear dynamical models of the magnetosphere derived from observational time series data using phase space reconstruction techniques have yielded new advances in the understanding of its dynamics. Considering the solar wind-magnetosphere interaction to be a natural input-output system its dynamical features can be reconstructed on the storm time scale by using the method of time delay embedding. Here, fourteen magnetic storm intervals belonging to low/moderate and high solar activity periods are considered and a suitable state space model has designed by performing training and validation tests, for which dawn to dusk electric field (VBz) is chosen as the input, and the AL time series as the output. The percentage of the output variations that is reproduced by the model is termed as fit_model and a higher number of fit_model means a better model. The number of components m used in the state space model is varied from 1-9 and the best prediction is obtained when m=4. The fit_model values of time series used for validation are 67.96, 67.2, 72.44, and 70.89, with m=4. In the present study most of the storms considered are having Dstmax in between -100 and -300 nT, and they can be predicted well with this procedure. To reveal the prediction capability of the proposed state space model the 30 steps ahead outputs for the storm events are generated, which reasonably reproduce the observed values.

  20. Transitioning Models and Model Output to Space Weather Operations: Challenges and Opportunities

    NASA Technical Reports Server (NTRS)

    Hesse, Michael; Berrios, David; Chulaki, Anna; Kuznetsova, Maria M.; MacNeice, Peter J.; Maddox, Mario; Rastaetter, Lutz; Taktakishvili, Aleksandre

    2009-01-01

    The transition of space weather models or of information derived from space weather models to space weather forecasting is the last step of the chain from model development to model deployment in forecasting operations. As such, it is an extremely important element of the quest to increase our national capability to forecast and mitigate space weather hazards. It involves establishing customer requirements, and analyses of available models, which are, in principle, capable of delivering the required product. Models will have to be verified and validated prior to a selection of the best performing model. Further considerations include operational hardware, and the availability of data streams to drive the model. The final steps include the education of forecasters, and the implementation on gateway hardware prior to operational use. This presentation will provide a discussion of opportunities for rapid progress from the viewpoint of the Community Coordinated Modeling Center.

  1. Topology of the space of periodic ground states in the antiferromagnetic Ising and Potts models in selected spatial structures

    NASA Astrophysics Data System (ADS)

    Krawczyk, Małgorzata J.

    2010-05-01

    Topology of the space of periodic ground states in the antiferromagnetic Ising and Potts (3-state) models is analysed in selected spatial structures. The states are treated as graph nodes, connected by one-spin-flip transitions. The spatial structures are the triangular lattice, the Archimedean ( 3,12) lattice and the cubic Laves C15 lattice with the periodic boundary conditions. In most cases the ground states are isolated nodes, but for selected systems we obtain connected graphs. The latter means that the magnetisation can vary in time with zero energy cost. The ground states are classified according to their degree and type of neighbours.

  2. Replacement Capability Options for the United States Space Shuttle

    DTIC Science & Technology

    2013-09-01

    first designed for reuse ” (NASA, 2000). 1. United States Space Shuttle Program (1981–2011) The first operational Space Shuttle was Columbia (OV-102...Week article on China’s future plans for their Long March Launch vehicles, “China is developing three basic rocket modules, with diameters of 2.25... wastewater , which will burn up with the spacecraft when it re-enters the Earth’s atmosphere. The Cargo Module can hold 1,000 to 1,700 kilograms (2,205

  3. Bauman Moscow State Technical University Youth Space Centre: Student's Way in Space Technologies

    NASA Astrophysics Data System (ADS)

    Mayorova, Victoria; Zelentsov, Victor

    2002-01-01

    The Youth Space Center (YSC) was established in Bauman Moscow State Technical University (BMSTU) in 1989 to provide primary aerospace education for young people, stimulate youth creative research thinking, promote space science and technology achievements and develop cooperation with other youth organizations in the international aerospace community. The center is staffed by the Dr. Victoria Mayorova, BMSTU Associate Professor, the YSC director, Dr. Boris Kovalev, BMSTU Associate Professor, the YSC scientific director, 5 student consultants and many volunteers. Informally YSC is a community of space enthusiasts, an open club for BMSTU students interested in space science and technology and faculty teaching in this field. YSC educational activities are based on the concept of uninterrupted aerospace education, developed and implemented by the center. The concept includes working with young space interested people both in school and university and then assisting them in getting interesting job in Russian Space Industry. The school level educational activities of the center has got different forms, such as lecturing, summer scientific camps and even Classes from Space given by Mir space station flight crew in Mission Control Center - Moscow and done in cooperation with All- Russian Aerospace Society Soyuz (VAKO Soyuz). This helps to stimulate the young people interest to the fundamental sciences ( physics, mathematics, computer science, etc.) exploiting and developing their interest to space and thus increase the overall educational level in the country. YSC hosts annual Cosmonautics conference for high school students that provides the University with capability to select well-prepared and motivated students for its' rocket and space related departments. For the conference participants it's a good opportunity to be enrolled to the University without entrance examinations. BMSTU students can participate in such YSC activities as annual international workshop for space

  4. Effect of Protuberance Shape and Orientation on Space Shuttle Orbiter Boundary-Layer Transition

    NASA Technical Reports Server (NTRS)

    King, RUdolph A.; Berry, Scott A.; Kegerise, Michael A.

    2008-01-01

    This document describes an experimental study conducted to examine the effects of protuberances on hypersonic boundary-layer transition. The experiment was conducted in the Langley 20-Inch Mach 6 Tunnel on a series of 0.9%-scale Shuttle Orbiter models. The data were acquired to complement the existing ground-based boundary-layer transition database that was used to develop Version 1.0 of the boundary-layer transition RTF (return-to-flight) tool. The existing ground-based data were all acquired on 0.75%-scale Orbiter models using diamond-shaped ( pizza-box ) trips. The larger model scale facilitated in manufacturing higher fidelity protuberances. The end use of this experimental database will be to develop a technical basis (in the form of a boundary-layer transition correlation) to assess representative protrusion shapes, e.g., gap fillers and protrusions resulting from possible tile repair concepts. The primary objective of this study is to investigate the effects of protuberance-trip location and geometry on Shuttle Orbiter boundary-layer transition. Secondary goals are to assess the effects of gap-filler orientation and other protrusion shapes on boundary-layer transition. Global heat-transfer images using phosphor thermography of the Orbiter windward surface and the corresponding streamwise and spanwise heating distributions were used to infer the state of the boundary layer, i.e., laminar, transitional, or turbulent.

  5. Pure state consciousness and its local reduction to neuronal space

    NASA Astrophysics Data System (ADS)

    Duggins, A. J.

    2013-01-01

    The single neuronal state can be represented as a vector in a complex space, spanned by an orthonormal basis of integer spike counts. In this model a scalar element of experience is associated with the instantaneous firing rate of a single sensory neuron over repeated stimulus presentations. Here the model is extended to composite neural systems that are tensor products of single neuronal vector spaces. Depiction of the mental state as a vector on this tensor product space is intended to capture the unity of consciousness. The density operator is introduced as its local reduction to the single neuron level, from which the firing rate can again be derived as the objective correlate of a subjective element. However, the relational structure of perceptual experience only emerges when the non-local mental state is considered. A metric of phenomenal proximity between neuronal elements of experience is proposed, based on the cross-correlation function of neurophysiology, but constrained by the association of theoretical extremes of correlation/anticorrelation in inseparable 2-neuron states with identical and opponent elements respectively.

  6. CHEOPS: a space telescope for ultra-high precision photometry of exoplanet transits

    NASA Astrophysics Data System (ADS)

    Fortier, Andrea; Beck, Thomas; Benz, Willy; Broeg, Christopher; Cessa, Virginie; Ehrenreich, David; Thomas, Nicolas

    2014-08-01

    The CHaracterising ExOPlanet Satellite (CHEOPS) is a joint ESA-Switzerland space mission (expected to launch in 2017) dedicated to search for exoplanet transits by means of ultra-high precision photometry. CHEOPS will provide accurate radii for planets down to Earth size. Targets will mainly come from radial velocity surveys. The CHEOPS instrument is an optical space telescope of 30 cm clear aperture with a single focal plane CCD detector. The tube assembly is passively cooled and thermally controlled to support high precision, low noise photometry. The telescope feeds a re-imaging optic, which supports the straylight suppression concept to achieve the required Signal to Noise.

  7. Mean streamwise spacing of organized structures in transitional and developed bounded turbulent flows

    NASA Technical Reports Server (NTRS)

    Wallace, J. M.; Fleischmann, S. T.

    1984-01-01

    The mean periods of passage of organized structures detected by a wide variety of criteria in all regions of turbulent boundary layers, pipes, and channel flows over a range of two Reynolds number decades are compared to that of the transition 'spike'. When scaled with the local mean velocities and the shear layer thicknesses to form a nondimensional streamwise spacing, they fall within a fairly narrow range of TU/delta = 1.5-3.5. The streamwise spacing shows little variation across most of the shear layer for any particular data set.

  8. Impacts of Transitioning from Firm Fixed Price to Fixed Price Incentive Firm Target Contracts in PEO Missiles and Space

    DTIC Science & Technology

    2016-09-01

    PRICE INCENTIVE FIRM TARGET CONTRACTS IN PEO MISSILES AND SPACE September 2016 By: Suzanne E. Makowski Brandi M. Ricketts Shannon M...SUBTITLE IMPACTS OF TRANSITIONING FROM FIRM FIXED PRICE TO FIXED PRICE INCENTIVE FIRM TARGET CONTRACTS IN PEO MISSILES AND SPACE 5. FUNDING NUMBERS 6...analyze the impacts to major weapon systems programs in Program Executive Office (PEO) Missiles and Space as a result of transitioning from firm fixed

  9. Space Environments and Effects Concept: Transitioning Research to Operations and Applications

    NASA Technical Reports Server (NTRS)

    Edwards, David L.; Spann, James; Burns, Howard D.; Schumacher, Dan

    2012-01-01

    The National Aeronautics and Space Administration (NASA) is embarking on a course to expand human presence beyond Low Earth Orbit (LEO) while expanding its mission to explore the solar system. Destinations such as Near Earth Asteroids (NEA), Mars and its moons, and the outer planets are but a few of the mission targets. NASA has established numerous offices specializing in specific space environments disciplines that will serve to enable these missions. To complement these existing discipline offices, a concept focusing on the development of space environment and effects application is presented. This includes space climate, space weather, and natural and induced space environments. This space environment and effects application is composed of 4 topic areas; characterization and modeling, engineering effects, prediction and operation, and mitigation and avoidance. These topic areas are briefly described below. Characterization and modeling of space environments will primarily focus on utilization during Program mission concept, planning, and design phases. Engineering effects includes materials testing and flight experiments producing data to be used in mission planning and design phases. Prediction and operation pulls data from existing sources into decision-making tools and empirical data sets to be used during the operational phase of a mission. Mitigation and avoidance will develop techniques and strategies used in the design and operations phases of the mission. The goal of this space environment and effects application is to develop decision-making tools and engineering products to support the mission phases of mission concept through operations by focusing on transitioning research to operations. Products generated by this space environments and effects application are suitable for use in anomaly investigations. This paper will outline the four topic areas, describe the need, and discuss an organizational structure for this space environments and effects

  10. Would Current International Space Station (ISS) Recycling Life Support Systems Save Mass on a Mars Transit?

    NASA Technical Reports Server (NTRS)

    Jones, Harry W.

    2017-01-01

    The oxygen and water are recycled on the International Space Station (ISS) to save the cost of launching their mass into orbit. Usually recycling systems are justified by showing that their launch mass would be much lower than the mass of the oxygen or water they produce. Short missions such as Apollo or space shuttle directly provide stored oxygen and water, since the needed total mass of oxygen and water is much less than that of there cycling equipment. Ten year or longer missions such as the ISS or a future moon base easily save mass by recycling while short missions of days or weeks do not. Mars transit and long Mars surface missions have an intermediate duration, typically one to one and a half years. Some of the current ISS recycling systems would save mass if used on a Mars transit but others would not.

  11. Single-Molecule Study of the DNA Denaturation Phase Transition in the Force-Torsion Space

    NASA Astrophysics Data System (ADS)

    Salerno, D.; Tempestini, A.; Mai, I.; Brogioli, D.; Ziano, R.; Cassina, V.; Mantegazza, F.

    2012-09-01

    We use the “magnetic tweezers” technique to show the structural transitions that the DNA undergoes in the force-torsion space. In particular, we focus on the regions corresponding to negative supercoiling. These regions are characterized by the formation of the so-called denaturation bubbles, which play an essential role in the replication and transcription of DNA. We experimentally map the region of the force-torsion space where the denaturation takes place. We observe that large fluctuations in DNA extension occur at one of the boundaries of this region, i.e., when the formation of denaturation bubbles and of plectonemes compete. To describe the experiments, we introduce a suitable extension of the classical model. The model correctly describes the position of the denaturation regions, the transition boundaries, and the measured values of the DNA extension fluctuations.

  12. Quantification of the Uncertainties for the Space Launch System Liftoff/Transition and Ascent Databases

    NASA Technical Reports Server (NTRS)

    Favaregh, Amber L.; Houlden, Heather P.; Pinier, Jeremy T.

    2016-01-01

    A detailed description of the uncertainty quantification process for the Space Launch System Block 1 vehicle configuration liftoff/transition and ascent 6-Degree-of-Freedom (DOF) aerodynamic databases is presented. These databases were constructed from wind tunnel test data acquired in the NASA Langley Research Center 14- by 22-Foot Subsonic Wind Tunnel and the Boeing Polysonic Wind Tunnel in St. Louis, MO, respectively. The major sources of error for these databases were experimental error and database modeling errors.

  13. Charge density wave depinning transition: a real space renormalization group approach

    NASA Astrophysics Data System (ADS)

    Caglioti, E.; Celino, M.

    1993-01-01

    We study analytically and numerically the depinning transition of a pinned charge density wave. We introduce a real space renormalization group approach with the method of decimation, which allows to determine the threshold both in the strong and weak pinning limit. We also perform a numerical renormalization of the system that allows to avoid the difficulties due to the large fluctuations in the weak pinning limit. The analytical results turn out to be in good agreement with the simulations.

  14. Unconventional Topological Phase Transition in Two-Dimensional Systems with Space-Time Inversion Symmetry.

    PubMed

    Ahn, Junyeong; Yang, Bohm-Jung

    2017-04-14

    We study a topological phase transition between a normal insulator and a quantum spin Hall insulator in two-dimensional (2D) systems with time-reversal and twofold rotation symmetries. Contrary to the case of ordinary time-reversal invariant systems, where a direct transition between two insulators is generally predicted, we find that the topological phase transition in systems with an additional twofold rotation symmetry is mediated by an emergent stable 2D Weyl semimetal phase between two insulators. Here the central role is played by the so-called space-time inversion symmetry, the combination of time-reversal and twofold rotation symmetries, which guarantees the quantization of the Berry phase around a 2D Weyl point even in the presence of strong spin-orbit coupling. Pair creation and pair annihilation of Weyl points accompanying partner exchange between different pairs induces a jump of a 2D Z_{2} topological invariant leading to a topological phase transition. According to our theory, the topological phase transition in HgTe/CdTe quantum well structure is mediated by a stable 2D Weyl semimetal phase because the quantum well, lacking inversion symmetry intrinsically, has twofold rotation about the growth direction. Namely, the HgTe/CdTe quantum well can show 2D Weyl semimetallic behavior within a small but finite interval in the thickness of HgTe layers between a normal insulator and a quantum spin Hall insulator. We also propose that few-layer black phosphorus under perpendicular electric field is another candidate system to observe the unconventional topological phase transition mechanism accompanied by the emerging 2D Weyl semimetal phase protected by space-time inversion symmetry.

  15. Unconventional Topological Phase Transition in Two-Dimensional Systems with Space-Time Inversion Symmetry

    NASA Astrophysics Data System (ADS)

    Ahn, Junyeong; Yang, Bohm-Jung

    2017-04-01

    We study a topological phase transition between a normal insulator and a quantum spin Hall insulator in two-dimensional (2D) systems with time-reversal and twofold rotation symmetries. Contrary to the case of ordinary time-reversal invariant systems, where a direct transition between two insulators is generally predicted, we find that the topological phase transition in systems with an additional twofold rotation symmetry is mediated by an emergent stable 2D Weyl semimetal phase between two insulators. Here the central role is played by the so-called space-time inversion symmetry, the combination of time-reversal and twofold rotation symmetries, which guarantees the quantization of the Berry phase around a 2D Weyl point even in the presence of strong spin-orbit coupling. Pair creation and pair annihilation of Weyl points accompanying partner exchange between different pairs induces a jump of a 2D Z2 topological invariant leading to a topological phase transition. According to our theory, the topological phase transition in HgTe /CdTe quantum well structure is mediated by a stable 2D Weyl semimetal phase because the quantum well, lacking inversion symmetry intrinsically, has twofold rotation about the growth direction. Namely, the HgTe /CdTe quantum well can show 2D Weyl semimetallic behavior within a small but finite interval in the thickness of HgTe layers between a normal insulator and a quantum spin Hall insulator. We also propose that few-layer black phosphorus under perpendicular electric field is another candidate system to observe the unconventional topological phase transition mechanism accompanied by the emerging 2D Weyl semimetal phase protected by space-time inversion symmetry.

  16. Fast and Stable Signal Deconvolution via Compressible State-Space Models.

    PubMed

    Kazemipour, Abbas; Liu, Ji; Solarana, Krystyna; Nagode, Daniel; Kanold, Patrick; Wu, Min; Babadi, Behtash

    2017-04-13

    Common biological measurements are in the form of noisy convolutions of signals of interest with possibly unknown and transient blurring kernels. Examples include EEG and calcium imaging data. Thus, signal deconvolution of these measurements is crucial in understanding the underlying biological processes. The objective of this paper is to develop fast and stable solutions for signal deconvolution from noisy, blurred and undersampled data, where the signals are in the form of discrete events distributed in time and space. We introduce compressible state-space models as a framework to model and estimate such discrete events. These state-space models admit abrupt changes in the states and have a convergent transition matrix, and are coupled with compressive linear measurements. We consider a dynamic compressive sensing optimization problem and develop a fast solution, using two nested Expectation Maximization algorithms, to jointly estimate the states as well as their transition matrices. Under suitable sparsity assumptions on the dynamics, we prove optimal stability guarantees for the recovery of the states and present a method for the identification of the underlying discrete events with precise confidence bounds. We present simulation studies as well as application to calcium deconvolution and sleep spindle detection, which verify our theoretical results and show significant improvement over existing techniques. Our results show that by explicitly modeling the dynamics of the underlying signals, it is possible to construct signal deconvolution solutions that are scalable, statistically robust, and achieve high temporal resolution. Our proposed methodology provides a framework for modeling and deconvolution of noisy, blurred, and undersampled measurements in a fast and stable fashion, with potential application to a wide range of biological data.

  17. Entropy, chaos, and excited-state quantum phase transitions in the Dicke model.

    PubMed

    Lóbez, C M; Relaño, A

    2016-07-01

    We study nonequilibrium processes in an isolated quantum system-the Dicke model-focusing on the role played by the transition from integrability to chaos and the presence of excited-state quantum phase transitions. We show that both diagonal and entanglement entropies are abruptly increased by the onset of chaos. Also, this increase ends in both cases just after the system crosses the critical energy of the excited-state quantum phase transition. The link between entropy production, the development of chaos, and the excited-state quantum phase transition is more clear for the entanglement entropy.

  18. Modeling of Cancer Stem Cell State Transitions Predicts Therapeutic Response

    PubMed Central

    Sehl, Mary E.; Shimada, Miki; Landeros, Alfonso; Lange, Kenneth; Wicha, Max S.

    2015-01-01

    Cancer stem cells (CSCs) possess capacity to both self-renew and generate all cells within a tumor, and are thought to drive tumor recurrence. Targeting the stem cell niche to eradicate CSCs represents an important area of therapeutic development. The complex nature of many interacting elements of the stem cell niche, including both intracellular signals and microenvironmental growth factors and cytokines, creates a challenge in choosing which elements to target, alone or in combination. Stochastic stimulation techniques allow for the careful study of complex systems in biology and medicine and are ideal for the investigation of strategies aimed at CSC eradication. We present a mathematical model of the breast cancer stem cell (BCSC) niche to predict population dynamics during carcinogenesis and in response to treatment. Using data from cell line and mouse xenograft experiments, we estimate rates of interconversion between mesenchymal and epithelial states in BCSCs and find that EMT/MET transitions occur frequently. We examine bulk tumor growth dynamics in response to alterations in the rate of symmetric self-renewal of BCSCs and find that small changes in BCSC behavior can give rise to the Gompertzian growth pattern observed in breast tumors. Finally, we examine stochastic reaction kinetic simulations in which elements of the breast cancer stem cell niche are inhibited individually and in combination. We find that slowing self-renewal and disrupting the positive feedback loop between IL-6, Stat3 activation, and NF-κB signaling by simultaneous inhibition of IL-6 and HER2 is the most effective combination to eliminate both mesenchymal and epithelial populations of BCSCs. Predictions from our model and simulations show excellent agreement with experimental data showing the efficacy of combined HER2 and Il-6 blockade in reducing BCSC populations. Our findings will be directly examined in a planned clinical trial of combined HER2 and IL-6 targeted therapy in HER2

  19. Mantle Transition Zone Discontinuities beneath the Contiguous United States

    NASA Astrophysics Data System (ADS)

    Gao, S. S.; Liu, K. H.

    2014-12-01

    The depths of the 410 km (d410) and 660 km (d660) discontinuities are robust indicators of in-situ temperature in the upper and lower boundary, respectively, of the mantle transition zone (MTZ), and thus can provide critical constraints on the depth extent of major tectonic features. Using over 310,000 high-quality radial receiver functions recorded by the USArray and other seismic stations in the contiguous United States, the depths of the d410 and d660 are mapped in over 1000 consecutive overlapping circles with a radius of 1 degree. The average MTZ thickness for both the western and central/eastern US is within 3 km from the global average of 250 km, suggesting an overall normal MTZ temperature beneath both areas. The Pacific Coast Ranges and the southern Basin and Range Province are underlain by a depressed d410, indicating higher-than-normal temperature in the upper MTZ. The proposed Yellowstone and Raton hotspots are not associated with clear undulations of the MTZ discontinuities, but d410 beneath another proposed hotspot, Bermuda, is depressed significantly and d660 has a normal depth. Low-temperature regions are found in the upper MTZ associated with the subducted Juan de Fuca slab beneath the northern Rocky Mountains, and in two circular areas beneath the northern Basin and Range Province and the southern Colorado Plateau. Part of the Great Plains is characterized by a depressed d660. This observation, when combined with results from seismic tomography, suggests the existence of a cold region in the lower MTZ, probably associated with subducted Farallon slab segments.

  20. Latent State-Space Models for Neural Decoding

    PubMed Central

    Truccolo, Wilson

    2014-01-01

    Ensembles of single-neurons in motor cortex can show strong low-dimensional collective dynamics. In this study, we explore an approach where neural decoding is applied to estimated low-dimensional dynamics instead of to the full recorded neuronal population. A latent state-space model (SSM) approach is used to estimate the low-dimensional neural dynamics from the measured spiking activity in population of neurons. A second state-space model representation is then used to decode, via a Kalman filter, from the estimated low-dimensional dynamics. The latent SSM-based decoding approach is illustrated on neuronal activity recorded from primary motor cortex in a monkey performing naturalistic 3-D reach and grasp movements. Our analysis show that 3-D reach decoding performance based on estimated low-dimensional dynamics is comparable to the decoding performance based on the full recorded neuronal population. PMID:25570630

  1. Latent state-space models for neural decoding.

    PubMed

    Aghagolzadeh, Mehdi; Truccolo, Wilson

    2014-01-01

    Ensembles of single-neurons in motor cortex can show strong low-dimensional collective dynamics. In this study, we explore an approach where neural decoding is applied to estimated low-dimensional dynamics instead of to the full recorded neuronal population. A latent state-space model (SSM) approach is used to estimate the low-dimensional neural dynamics from the measured spiking activity in population of neurons. A second state-space model representation is then used to decode kinematics, via a Kalman filter, from the estimated low-dimensional dynamics. The latent SSM-based decoding approach is illustrated on neuronal activity recorded from primary motor cortex in a monkey performing naturalistic 3-D reach and grasp movements. Our analysis show that 3-D reach decoding performance based on estimated low-dimensional dynamics is comparable to the decoding performance based on the full recorded neuronal population.

  2. Semiclassical approximations in phase space with coherent states

    NASA Astrophysics Data System (ADS)

    Baranger, M.; de Aguiar, M. A. M.; Keck, F.; Korsch, H. J.; Schellhaaß, B.

    2001-09-01

    We present a complete derivation of the semiclassical limit of the coherent-state propagator in one dimension, starting from path integrals in phase space. We show that the arbitrariness in the path integral representation, which follows from the overcompleteness of the coherent states, results in many different semiclassical limits. We explicitly derive two possible semiclassical formulae for the propagator, we suggest a third one, and we discuss their relationships. We also derive an initial-value representation for the semiclassical propagator, based on an initial Gaussian wavepacket. It turns out to be related to, but different from, Heller's thawed Gaussian approximation. It is very different from the Herman-Kluk formula, which is not a correct semiclassical limit. We point out errors in two derivations of the latter. Finally we show how the semiclassical coherent-state propagators lead to WKB-type quantization rules and to approximations for the Husimi distributions of stationary states.

  3. Stability and Design Criteria for CICC with a Broad Transition to Normal State

    SciTech Connect

    Martovetsky, N N

    2004-08-04

    Stability in cable-in-conduit conductors (CICC) against perturbations is often associated with transient heat removal of heat generated in the normal zone. Based on this approach, stability criterion requires low current density in the strands. This criterion is often used for design of the magnets for fusion devices like ITER, KSTAR and others. We show that this criterion is not a mandatory requirement for serviceability of CICC and that CICC may work reliably at higher current densities. In conditions of limited and well defined perturbations, sufficient stability is provided not by a large amount of copper and high transient heat transfer, but by a smooth transition to the normal state and easy current redistribution. A strand parameter space in terms of I{sub c} and N-value meeting CICC requirements for stability, limited heat generation, and minimum temperature margin is proposed and discussed. The theory predictions are compared with known experimental data on CICC.

  4. Communication: transition state theory for dissipative systems without a dividing surface.

    PubMed

    Revuelta, F; Bartsch, Thomas; Benito, R M; Borondo, F

    2012-03-07

    Transition state theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when the reactive system is coupled to an environment. The calculations made in this way then overestimate the reaction rate and the results depend critically on the choice of the dividing surface. In this Communication, we study the phase space of a stochastically driven system close to an energetic barrier in order to identify the geometric structure unambiguously determining the reactive trajectories, which is then incorporated in a simple rate formula for reactions in condensed phase that is both independent of the dividing surface and exact.

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

    Treesearch

    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...

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

    USDA-ARS?s Scientific Manuscript database

    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...

  7. Use of the forest vegetation simulator to quantify disturbance activities in state and transition models

    Treesearch

    Reuben Weisz; Don Vandendriesche

    2012-01-01

    The Forest Vegetation Simulator (FVS) has been used to provide rates of natural growth transitions under endemic conditions for use in State and Transition Models (STMs). This process has previously been presented. This paper expands on that work by citing the methods used to capture resultant vegetation states following disturbance activities; be it of natural causes...

  8. State Efforts to Meet the Early Childhood Transition Requirements of IDEA. inForum

    ERIC Educational Resources Information Center

    Muller, Eve; Whaley, Kathy; Rous, Beth

    2009-01-01

    In March 2008, the National Early Childhood Transition Initiative released a document developed collaboratively over several months titled "Designing and Implementing Effective Early Childhood Transition Processes". The document was created as a resource for improving state and local performance on the State Performance Plans (SPP) and…

  9. Transition state analysis of the arsenolytic depyrimidination of thymidine by human thymidine phosphorylase.

    PubMed

    Schwartz, Phillip A; Vetticatt, Mathew J; Schramm, Vern L

    2011-03-01

    Human thymidine phosphorylase (hTP) is responsible for thymidine (dT) homeostasis, promotes angiogenesis, and is involved in metabolic inactivation of antiproliferative agents that inhibit thymidylate synthase. Understanding its transition state structure is on the path to design transition state analogues. Arsenolysis of dT by hTP permits kinetic isotope effect (KIE) analysis of the reaction by forming thymine and the chemically unstable 2-deoxyribose 1-arsenate. The transition state for the arsenolytic reaction was characterized using multiple KIEs and computational analysis. Transition state analysis revealed a concerted bimolecular (A(N)D(N)) mechanism. A transition state constrained to match the intrinsic KIE values was found using density functional theory (B3LYP/6-31G*). An active site histidine is implicated as the catalytic base responsible for activation of the arsenate nucleophile and stabilization of the thymine leaving group during the isotopically sensitive step. At the transition state, the deoxyribose ring exhibits significant oxocarbenium ion character with bond breaking (r(C-N) = 2.45 Å) nearly complete and minimal bond making to the attacking nucleophile (r(C-O) = 2.95 Å). The transition state model predicts a deoxyribose conformation with a 2'-endo ring geometry. Transition state structure for the slow hydrolytic reaction of hTP involves a stepwise mechanism [Schwartz, P. A., Vetticatt, M. J., and Schramm, V. L. (2010) J. Am. Chem. Soc. 132, 13425-13433], in contrast to the concerted mechanism described here for arsenolysis.

  10. State Efforts to Meet the Early Childhood Transition Requirements of IDEA. inForum

    ERIC Educational Resources Information Center

    Muller, Eve; Whaley, Kathy; Rous, Beth

    2009-01-01

    In March 2008, the National Early Childhood Transition Initiative released a document developed collaboratively over several months titled "Designing and Implementing Effective Early Childhood Transition Processes". The document was created as a resource for improving state and local performance on the State Performance Plans (SPP) and…

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

    Treesearch

    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,...

  12. 45 CFR 155.150 - Transition process for existing State health insurance exchanges.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 45 Public Welfare 1 2014-10-01 2014-10-01 false Transition process for existing State health insurance exchanges. 155.150 Section 155.150 Public Welfare Department of Health and Human Services... Transition process for existing State health insurance exchanges. (a) Presumption. Unless an exchange...

  13. 45 CFR 155.150 - Transition process for existing State health insurance exchanges.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 45 Public Welfare 1 2013-10-01 2013-10-01 false Transition process for existing State health insurance exchanges. 155.150 Section 155.150 Public Welfare DEPARTMENT OF HEALTH AND HUMAN SERVICES... Transition process for existing State health insurance exchanges. (a) Presumption. Unless an exchange...

  14. 45 CFR 155.150 - Transition process for existing State health insurance exchanges.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 45 Public Welfare 1 2012-10-01 2012-10-01 false Transition process for existing State health insurance exchanges. 155.150 Section 155.150 Public Welfare DEPARTMENT OF HEALTH AND HUMAN SERVICES... Transition process for existing State health insurance exchanges. (a) Presumption. Unless an exchange...

  15. Attention control learning in the decision space using state estimation

    NASA Astrophysics Data System (ADS)

    Gharaee, Zahra; Fatehi, Alireza; Mirian, Maryam S.; Nili Ahmadabadi, Majid

    2016-05-01

    The main goal of this paper is modelling attention while using it in efficient path planning of mobile robots. The key challenge in concurrently aiming these two goals is how to make an optimal, or near-optimal, decision in spite of time and processing power limitations, which inherently exist in a typical multi-sensor real-world robotic application. To efficiently recognise the environment under these two limitations, attention of an intelligent agent is controlled by employing the reinforcement learning framework. We propose an estimation method using estimated mixture-of-experts task and attention learning in perceptual space. An agent learns how to employ its sensory resources, and when to stop observing, by estimating its perceptual space. In this paper, static estimation of the state space in a learning task problem, which is examined in the WebotsTM simulator, is performed. Simulation results show that a robot learns how to achieve an optimal policy with a controlled cost by estimating the state space instead of continually updating sensory information.

  16. Metastability of the Nonlinear Wave Equation: Insights from Transition State Theory

    NASA Astrophysics Data System (ADS)

    Newhall, Katherine A.; Vanden-Eijnden, Eric

    2017-06-01

    This paper is concerned with the longtime dynamics of the nonlinear wave equation in one-space dimension, u_{tt} - κ ^2 u_{xx} +V'(u) =0 \\quad x\\in [0,1] where κ >0 is a parameter and V( u) is a potential bounded from below and growing at least like u^2 as |u|→ ∞. Infinite energy solutions of this equation preserve a natural Gibbsian invariant measure, and when the potential is double-welled, for example when V(u) = 1/4 (1-u^2)^2, there is a regime such that two small disjoint sets in the system's phase-space concentrate most of the mass of this measure. This suggests that the solutions to the nonlinear wave equation can be metastable over these sets, in the sense that they spend long periods of time in these sets and only rarely transition between them. Here, we quantify this phenomenon by calculating exactly via transition state theory (TST) the mean frequency at which the solutions of the nonlinear wave equation with initial conditions drawn from its invariant measure cross a dividing surface lying in between the metastable sets. We also investigate numerically how the mean TST frequency compares to the rate at which a typical solution crosses this dividing surface. These numerical results suggest that the dynamics of the nonlinear wave equation is ergodic and rapidly mixing with respect to the Gibbs invariant measure when the parameter κ in small enough. In this case, successive transitions between the two regions are roughly uncorrelated and their dynamics can be coarse-grained to jumps in a two-state Markov chain whose rate can be deduced from the mean TST frequency. This is a regime in which the dynamics of the nonlinear wave equation displays a metastable behavior that is not fundamentally different from that observed in its stochastic counterpart in which random noise and damping terms are added to the equation. For larger κ , however, the dynamics either stops being ergodic, or its mixing time becomes larger than the inverse of the TST frequency

  17. Metastability of the Nonlinear Wave Equation: Insights from Transition State Theory

    NASA Astrophysics Data System (ADS)

    Newhall, Katherine A.; Vanden-Eijnden, Eric

    2017-01-01

    This paper is concerned with the longtime dynamics of the nonlinear wave equation in one-space dimension, u_{tt} - κ^2 u_{xx} +V'(u) =0 quad xin [0,1] where κ >0 is a parameter and V(u) is a potential bounded from below and growing at least like u^2 as |u|→ ∞. Infinite energy solutions of this equation preserve a natural Gibbsian invariant measure, and when the potential is double-welled, for example when V(u) = 1/4 (1-u^2)^2 , there is a regime such that two small disjoint sets in the system's phase-space concentrate most of the mass of this measure. This suggests that the solutions to the nonlinear wave equation can be metastable over these sets, in the sense that they spend long periods of time in these sets and only rarely transition between them. Here, we quantify this phenomenon by calculating exactly via transition state theory (TST) the mean frequency at which the solutions of the nonlinear wave equation with initial conditions drawn from its invariant measure cross a dividing surface lying in between the metastable sets. We also investigate numerically how the mean TST frequency compares to the rate at which a typical solution crosses this dividing surface. These numerical results suggest that the dynamics of the nonlinear wave equation is ergodic and rapidly mixing with respect to the Gibbs invariant measure when the parameter κ in small enough. In this case, successive transitions between the two regions are roughly uncorrelated and their dynamics can be coarse-grained to jumps in a two-state Markov chain whose rate can be deduced from the mean TST frequency. This is a regime in which the dynamics of the nonlinear wave equation displays a metastable behavior that is not fundamentally different from that observed in its stochastic counterpart in which random noise and damping terms are added to the equation. For larger κ, however, the dynamics either stops being ergodic, or its mixing time becomes larger than the inverse of the TST frequency

  18. State space approach to mixed boundary value problems.

    NASA Technical Reports Server (NTRS)

    Chen, C. F.; Chen, M. M.

    1973-01-01

    A state-space procedure for the formulation and solution of mixed boundary value problems is established. This procedure is a natural extension of the method used in initial value problems; however, certain special theorems and rules must be developed. The scope of the applications of the approach includes beam, arch, and axisymmetric shell problems in structural analysis, boundary layer problems in fluid mechanics, and eigenvalue problems for deformable bodies. Many classical methods in these fields developed by Holzer, Prohl, Myklestad, Thomson, Love-Meissner, and others can be either simplified or unified under new light shed by the state-variable approach. A beam problem is included as an illustration.

  19. 2-D Signal Generation Using State-Space Formulation.

    DTIC Science & Technology

    1985-12-01

    published that have established nonoptical .~ -~ Iimage processing as a viable area of research. A large portion of this research emphasizes the linear...research and the study of time-discrete linear systems. This thesis develops the discrete model of Roesser [Ref. 5] for linear image processing which... THESIS 2-D SIGNAL GENERATION USING STATE-SPACE FORMULATION - • by (.) Evangelos Theofilou December 1985 • Thesis Advisor: Sydney R. Parker Approved

  20. Advanced Solid State Lighting for AES Deep Space Hab Project

    NASA Technical Reports Server (NTRS)

    Holbert, Eirik

    2015-01-01

    The advanced Solid State Lighting (SSL) assemblies augmented 2nd generation modules under development for the Advanced Exploration Systems Deep Space Habitat in using color therapy to synchronize crew circadian rhythms. Current RGB LED technology does not produce sufficient brightness to adequately address general lighting in addition to color therapy. The intent is to address both through a mix of white and RGB LEDs designing for fully addressable alertness/relaxation levels as well as more dramatic circadian shifts.

  1. State Space Model for Autopilot Design of Aerospace Vehicles

    DTIC Science & Technology

    2007-03-01

    possibly for future application of non-linear analysis and synthesis techniques , particularly for autopilot design of aerospace vehicles executing high g...manoeuvres. This report also considers a locally linearised state space model that lends itself to better known linear techniques of the modern...control theory. A coupled multi-input multi-output (MIMO) model is derived suitable for both the application of the modern control techniques as well

  2. Solid-state Terahertz Sources for Space Applications

    NASA Technical Reports Server (NTRS)

    Maiwald, Frank; Pearson, John C.; Ward, John S.; Schlecht, Erich; Chattopadhyay, Goutam; Gill, John J.; Ferber, R.; Tsang, Raymond; Lin, Robert H.; Peralta, Alejandro; hide

    2004-01-01

    This paper discusses the construction of solid-state frequency multiplier chains utilized far teraherz receiver applications such as the Herschel Space Observatory . Emphasis will he placed on the specific requirements to be met and challenges that were encountered. The availability of high power amplifiers at 100 GHz makes it possible to cascade frequency doublers and triplers with sufficient RF power to pump heterodyne receivers at THz frequencies. The environmental and mechanical constraints will be addressed as well as reliability issues.

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

    PubMed

    Mcelroy, J L; De Albuquerque, K

    1988-01-01

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

  4. News and Views: Transit events and resources; HST to use transit to probe venusian atmosphere; Now, the space weather forecast; Astronomy writing prize

    NASA Astrophysics Data System (ADS)

    2012-06-01

    TRANSIT Early risers in the UK have the opportunity to see the final stages of the last transit of Venus for more than a century. TRANSIT Researchers interested in the atmosphere of Venus will be using the Hubble Space Telescope and the Moon to examine sunlight passing through the atmosphere during the transit of Venus this month. The technique is the same as that used to determine atmospheric constituents of transiting exoplanets. The Met Office is expanding its services to include operational space-weather forecasts for the UK, working with the research community to expand existing climate models. Further collaborative work will apply the enhanced model to extrasolar planets. The ESO and the STFC are organizing a Europe-wide competition for the very best in astronomy journalism in print, online or broadcast. The winner gets a trip to ESO's Very Large Telescope in Chile.

  5. Modeling Bivariate Longitudinal Hormone Profiles by Hierarchical State Space Models.

    PubMed

    Liu, Ziyue; Cappola, Anne R; Crofford, Leslie J; Guo, Wensheng

    2014-01-01

    The hypothalamic-pituitary-adrenal (HPA) axis is crucial in coping with stress and maintaining homeostasis. Hormones produced by the HPA axis exhibit both complex univariate longitudinal profiles and complex relationships among different hormones. Consequently, modeling these multivariate longitudinal hormone profiles is a challenging task. In this paper, we propose a bivariate hierarchical state space model, in which each hormone profile is modeled by a hierarchical state space model, with both population-average and subject-specific components. The bivariate model is constructed by concatenating the univariate models based on the hypothesized relationship. Because of the flexible framework of state space form, the resultant models not only can handle complex individual profiles, but also can incorporate complex relationships between two hormones, including both concurrent and feedback relationship. Estimation and inference are based on marginal likelihood and posterior means and variances. Computationally efficient Kalman filtering and smoothing algorithms are used for implementation. Application of the proposed method to a study of chronic fatigue syndrome and fibromyalgia reveals that the relationships between adrenocorticotropic hormone and cortisol in the patient group are weaker than in healthy controls.

  6. First detection of the 448 GHz H2O transition in space

    NASA Astrophysics Data System (ADS)

    Pereira-Santaella, M.; González-Alfonso, E.; Usero, A.; García-Burillo, S.; Martín-Pintado, J.; Colina, L.; Alonso-Herrero, A.; Arribas, S.; Cazzoli, S.; Rico, F.; Rigopoulou, D.; Storchi Bergmann, T.

    2017-05-01

    We present the first detection of the ortho-H2O 423 - 330 transition at 448 GHz in space. We observed this transition in the local (z = 0.010) luminous infrared (IR) galaxy ESO 320-G030 (IRAS F11506-3851) using the Atacama Large Millimeter/submillimeter Array (ALMA). The water 423 - 330 emission, which originates in the highly obscured nucleus of this galaxy, is spatially resolved over a region of 65 pc in diameter and shows a regular rotation pattern compatible with the global molecular and ionized gas kinematics. The line profile is symmetric and well fitted by a Gaussian with an integrated flux of 37.0 ± 0.7 Jy km s-1. Models predict this water transition as a potential collisionally excited maser transition. On the contrary, in this galaxy, we find that the 423 - 330 emission is primarily excited by the intense far-IR radiation field present in its nucleus. According to our modeling, this transition is a probe of deeply buried galaxy nuclei thanks to the high dust optical depths (τ100μm> 1, NH> 1024 cm-2) required to efficiently excite it.

  7. The Ebb and Flow of Filipino First-Time Fatherhood Transition Space: A Grounded Theory Study.

    PubMed

    Villamor, Neil Jupiter E; de Guzman, Allan B; Matienzo, Evangeline T

    2016-11-01

    Fatherhood, as a developmental process, is both a human experience and a text that needs to be read. For developing nations like the Philippines, little is known about the process undergone by first-time fathers on their transition to fatherhood, and how nurses can play a significant role in assisting them. This grounded theory study purported to conceptualize the multifaceted process of transition from the lens of Filipino first-time fathers' lived experiences. A total of 20 first-time fathers from Metro Manila, Philippines, were purposively selected to take part in an individual, semistructured, and in-depth interview. The Glaserian (classical) method of analysis was specifically used, and field texts were inductively analyzed using a repertory grid. Member checking and correspondence were done to validate the findings of the study. Six surfacing stages emerged relative to the process of transition. Interestingly, The B.R.I.D.G.E. Theory of First-Time Fatherhood Transition Space describes how these fathers progress from the beholding, reorganizing, inhibiting, delivering, grasping, and embracing phases toward successful transition. This emerged theoretical model can be used in framing health care programs where the needs of fathers during this period are met and addressed. Finally, it can also be used in guiding nurses in their provision of a more empathetic care for first-time fathers.

  8. Transitive and intransitive gesture execution and observation compared to resting state: the hemodynamic measures (fNIRS).

    PubMed

    Balconi, Michela; Vanutelli, Maria Elide; Bartolo, Angela; Cortesi, Livia

    2015-09-01

    The present study explored cortical correlates of gesture execution and observation in peripersonal space, using functional near-infrared spectroscopy (fNIRS). Moreover, a direct comparison was realized between resting state condition and execution/observation. Meaningful gestures produced in the presence (transitive action) or in the absence (intransitive action) of the object were considered in a real context (situated representation of gestures). Subjects were required to execute or observe transitive versus intransitive gestures during fNIRS registration. Gesture execution was related to higher brain activity (increased oxygenated hemoglobin levels) with respect to observation in motor areas (premotor cortex, PMC; supplementary motor cortex, SM1). In contrast, the posterior parietal cortex was similarly activated in case of both execution and observation task. Moreover, both tasks showed increased brain activity within these areas compared to resting state. Finally, it was shown that action execution and observation of transitive gestures was supported by similar parietal posterior areas. These findings support the hypothesis of a partial common network for observation and execution of gestures within peripersonal space, mainly in transitive condition.

  9. Transitions.

    ERIC Educational Resources Information Center

    Agnew, Jeanne L.; Choike, James R.

    1987-01-01

    Mathematical observations are made about some continuous curves, called transitions, encountered in well-known experiences. The transition parabola, the transition spiral, and the sidestep maneuver are presented. (MNS)

  10. Combining transition state theory with quasiclassical trajectory calculations: application to the nitrogen exchange reaction N+N 2( v)

    NASA Astrophysics Data System (ADS)

    Frost, Robert J.; Smith, Ian W. M.

    1987-10-01

    The dynamics of collisions between N atoms and vibrationally excited N 2( v⩽ 15) have been studied using a new method in which quasiclassical trajectories are initiated at suitably chosen transition states. The transition state for a particular vibrational level v is determined by first finding PODSs (periodic orbiting dividing surfaces) on fixed-angle potential energy surfaces for which the action over one cycle of the PODS motion is ( v+ 1/2) h. The complete transition state is defined by joining these PODSs together and its phase space is sampled pseudorandomly to select starting points for quasiclassical trajectories. The results of the calculations are compared with those from conventional quasiclassical trajectory calculations on the same LEPS potential energy surface, using the adiabatic reactive sudden version of transition state theory to estimate absolute rate constants from our results. The agreement is good and the combined method brings about a great saving in computing time by eliminating trajectories which do not reach the strong interaction zone.

  11. Identification and characterization of the unfolding transition state of chymotrypsin inhibitor 2 by molecular dynamics simulations.

    PubMed

    Li, A; Daggett, V

    1996-03-29

    Temperature-induced unfolding of chymotrypsin inhibitor 2 (CI2) in water has been investigated using molecular dynamics simulations. One simulation (2.2 ns) has been analyzed in detail and three additional simulations (each > or = 1 ns) were performed to check the generality of the results. Concurrent loss of secondary and tertiary structure during unfolding was observed in all the simulations. For each simulation, the major transition state of unfolding was identified based on conformational analysis of protein structures along the unfolding trajectory. The transition state has a considerably weakened hydrophobic core and disrupted secondary structure. Nevertheless, the overall structure of the transition state is closer to the native state than to the unfolded state. The disruption of the hydrophobic core appears to be rate limiting. However, other energy barriers have to be overcome before reaching the major transition state. A method is described to quantitatively compare the structure of the simulated transition state with that characterized by protein engineering experiments. Good agreement with the experimental data is obtained for all four transition state models (the correlation coefficient R = 0.80 to 0.93) and the average over all four models gives the best correlation (R = 0.94). These simulations provide the first comprehensive atomic-level view of what the unfolding transition state of C12 may look like.

  12. Transition probabilities for non self-adjoint Hamiltonians in infinite dimensional Hilbert spaces

    SciTech Connect

    Bagarello, F.

    2015-11-15

    In a recent paper we have introduced several possible inequivalent descriptions of the dynamics and of the transition probabilities of a quantum system when its Hamiltonian is not self-adjoint. Our analysis was carried out in finite dimensional Hilbert spaces. This is useful, but quite restrictive since many physically relevant quantum systems live in infinite dimensional Hilbert spaces. In this paper we consider this situation, and we discuss some applications to well known models, introduced in the literature in recent years: the extended harmonic oscillator, the Swanson model and a generalized version of the Landau levels Hamiltonian. Not surprisingly we will find new interesting features not previously found in finite dimensional Hilbert spaces, useful for a deeper comprehension of this kind of physical systems.

  13. The Marker State Space (MSS) method for classifying clinical samples.

    PubMed

    Fallon, Brian P; Curnutte, Bryan; Maupin, Kevin A; Partyka, Katie; Choi, Sunguk; Brand, Randall E; Langmead, Christopher J; Tembe, Waibhav; Haab, Brian B

    2013-01-01

    The development of accurate clinical biomarkers has been challenging in part due to the diversity between patients and diseases. One approach to account for the diversity is to use multiple markers to classify patients, based on the concept that each individual marker contributes information from its respective subclass of patients. Here we present a new strategy for developing biomarker panels that accounts for completely distinct patient subclasses. Marker State Space (MSS) defines "marker states" based on all possible patterns of high and low values among a panel of markers. Each marker state is defined as either a case state or a control state, and a sample is classified as case or control based on the state it occupies. MSS was used to define multi-marker panels that were robust in cross validation and training-set/test-set analyses and that yielded similar classification accuracy to several other classification algorithms. A three-marker panel for discriminating pancreatic cancer patients from control subjects revealed subclasses of patients based on distinct marker states. MSS provides a straightforward approach for modeling highly divergent subclasses of patients, which may be adaptable for diverse applications.

  14. Space Cooling in the United States: A Market Deep Dive

    DOE PAGES

    Baxter, Van D.; Sikes, Karen; Khowailed, Gannate

    2016-01-01

    The American space cooling market is experiencing stricter efficiency standards, prosperous economic conditions, a steadily recovering housing market, population migration shift to warmer climates, and declining electricity prices. These factors have yielded a climate conducive to growth in air conditioning (AC) and air source heat pump (HP) shipments in the recent past with total AC and HP shipments in 2015 accounting for 6.8 million units, showing a growth of 32 % relative to 2010. In this article, the authors investigate the impact that regulatory changes and economic changes have had on unit shipments and identify future market influencers, including themore » introduction of advanced HVAC technologies and transition to more environmentally friendly refrigerants.« less

  15. 14 CFR 1217.106 - Articles brought into the United States by NASA from space.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... NASA from space. 1217.106 Section 1217.106 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION DUTY-FREE ENTRY OF SPACE ARTICLES § 1217.106 Articles brought into the United States by NASA from... territory of the United States by NASA from space shall not be considered an importation, and...

  16. 14 CFR 1217.106 - Articles brought into the United States by NASA from space.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... NASA from space. 1217.106 Section 1217.106 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION DUTY-FREE ENTRY OF SPACE ARTICLES § 1217.106 Articles brought into the United States by NASA from... territory of the United States by NASA from space shall not be considered an importation, and no...

  17. 14 CFR § 1217.106 - Articles brought into the United States by NASA from space.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... NASA from space. § 1217.106 Section § 1217.106 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION DUTY-FREE ENTRY OF SPACE ARTICLES § 1217.106 Articles brought into the United States by NASA from... territory of the United States by NASA from space shall not be considered an importation, and no...

  18. 14 CFR 1217.106 - Articles brought into the United States by NASA from space.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... NASA from space. 1217.106 Section 1217.106 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION DUTY-FREE ENTRY OF SPACE ARTICLES § 1217.106 Articles brought into the United States by NASA from... territory of the United States by NASA from space shall not be considered an importation, and no...

  19. Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory.

    PubMed

    Hele, Timothy J H; Althorpe, Stuart C

    2013-02-28

    Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero t → 0+ limit and thus yields a rigorous quantum generalization of classical transition-state theory (TST). In this Part I of two articles, we introduce the new time-correlation function and derive its t → 0+ limit. The new ingredient is a generalized Kubo transform which allows the flux and side dividing surfaces to be the same function of path-integral space. Choosing this function to be a single point gives a t → 0+ limit which is identical to an expression introduced on heuristic grounds by Wigner in 1932; however, this expression does not give positive-definite quantum statistics, causing it to fail while still in the shallow-tunnelling regime. Positive-definite quantum statistics is obtained only if the dividing surface is invariant to imaginary-time translation, in which case the t → 0+ limit is identical to ring-polymer molecular dynamics (RPMD) TST. The RPMD-TST rate is not a strict upper bound to the exact quantum rate, but is a good approximation to one if real-time coherence effects are small. Part II will show that the RPMD-TST rate is equal to the exact quantum rate in the absence of recrossing.

  20. Bayesian state space models for inferring and predicting temporal gene expression profiles.

    PubMed

    Liang, Yulan; Kelemen, Arpad

    2007-12-01

    Prediction of gene dynamic behavior is a challenging and important problem in genomic research while estimating the temporal correlations and non-stationarity are the keys in this process. Unfortunately, most existing techniques used for the inclusion of the temporal correlations treat the time course as evenly distributed time intervals and use stationary models with time-invariant settings. This is an assumption that is often violated in microarray time course data since the time course expression data are at unequal time points, where the difference in sampling times varies from minutes to days. Furthermore, the unevenly spaced short time courses with sudden changes make the prediction of genetic dynamics difficult. In this paper, we develop two types of Bayesian state space models to tackle this challenge for inferring and predicting the gene expression profiles associated with diseases. In the univariate time-varying Bayesian state space models we treat both the stochastic transition matrix and the observation matrix time-variant with linear setting and point out that this can easily be extended to nonlinear setting. In the multivariate Bayesian state space model we include temporal correlation structures in the covariance matrix estimations. In both models, the unevenly spaced short time courses with unseen time points are treated as hidden state variables. Bayesian approaches with various prior and hyper-prior models with MCMC algorithms are used to estimate the model parameters and hidden variables. We apply our models to multiple tissue polygenetic affymetrix data sets. Results show that the predictions of the genomic dynamic behavior can be well captured by the proposed models. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  1. Attractor states and quantum instabilities in de Sitter space

    SciTech Connect

    Anderson, P. R.; Eaker, W.; Habib, S.; Molina-Paris, Carmen; Mottola, E.

    2001-01-01

    The asymptotic behavior of the energy-momentum tensor for a free quantized scalar field with mass m and curvature coupling {zeta} in de Sitter space is investigated. It is shown that for an arbitrary, homogeneous and isotropic, fourth order adiabatic state for which the two-point function is infrared finite, approaches the Bunch-Davies de Sitter invariant value at late times if m{sup 2} + {zeta}R > 0. In the case m = {zeta} = 0, the energy-momentum tensor approaches the de Sitter invariant Allen-Folacci value for such a state. For m{sup 2} + {zeta}R = 0, but m and {zeta} not separately zero it is shown that at late times grows linearly in terms of cosmic time leading to an instability of de Sitter space. The asymptotic behavior is again independent of the state of the field. For m{sup 2} + {zeta}R < 0, it is shown that, for most values of m and {zeta}, grows exponentially in terms of cosmic time at late times in a state dependent manner.

  2. Solar Pumped High Power Solid State Laser for Space Applications

    NASA Technical Reports Server (NTRS)

    Fork, Richard L.; Laycock, Rustin L.; Green, Jason J. A.; Walker, Wesley W.; Cole, Spencer T.; Frederick, Kevin B.; Phillips, Dane J.

    2004-01-01

    Highly coherent laser light provides a nearly optimal means of transmitting power in space. The simplest most direct means of converting sunlight to coherent laser light is a solar pumped laser oscillator. A key need for broadly useful space solar power is a robust solid state laser oscillator capable of operating efficiently in near Earth space at output powers in the multi hundred kilowatt range. The principal challenges in realizing such solar pumped laser oscillators are: (1) the need to remove heat from the solid state laser material without introducing unacceptable thermal shock, thermal lensing, or thermal stress induced birefringence to a degree that improves on current removal rates by several orders of magnitude and (2) to introduce sunlight at an effective concentration (kW/sq cm of laser cross sectional area) that is several orders of magnitude higher than currently available while tolerating a pointing error of the spacecraft of several degrees. We discuss strategies for addressing these challenges. The need to remove the high densities of heat, e.g., 30 kW/cu cm, while keeping the thermal shock, thermal lensing and thermal stress induced birefringence loss sufficiently low is addressed in terms of a novel use of diamond integrated with the laser material, such as Ti:sapphire in a manner such that the waste heat is removed from the laser medium in an axial direction and in the diamond in a radial direction. We discuss means for concentrating sunlight to an effective areal density of the order of 30 kW/sq cm. The method integrates conventional imaging optics, non-imaging optics and nonlinear optics. In effect we use a method that combines some of the methods of optical pumping solid state materials and optical fiber, but also address laser media having areas sufficiently large, e.g., 1 cm diameter to handle the multi-hundred kilowatt level powers needed for space solar power.

  3. Space Monitoring Data Center at Moscow State University

    NASA Astrophysics Data System (ADS)

    Kalegaev, Vladimir; Bobrovnikov, Sergey; Barinova, Vera; Myagkova, Irina; Shugay, Yulia; Barinov, Oleg; Dolenko, Sergey; Mukhametdinova, Ludmila; Shiroky, Vladimir

    Space monitoring data center of Moscow State University provides operational information on radiation state of the near-Earth space. Internet portal http://swx.sinp.msu.ru/ gives access to the actual data characterizing the level of solar activity, geomagnetic and radiation conditions in the magnetosphere and heliosphere in the real time mode. Operational data coming from space missions (ACE, GOES, ELECTRO-L1, Meteor-M1) at L1, LEO and GEO and from the Earth’s surface are used to represent geomagnetic and radiation state of near-Earth environment. On-line database of measurements is also maintained to allow quick comparison between current conditions and conditions experienced in the past. The models of space environment working in autonomous mode are used to generalize the information obtained from observations on the whole magnetosphere. Interactive applications and operational forecasting services are created on the base of these models. They automatically generate alerts on particle fluxes enhancements above the threshold values, both for SEP and relativistic electrons using data from LEO orbits. Special forecasting services give short-term forecast of SEP penetration to the Earth magnetosphere at low altitudes, as well as relativistic electron fluxes at GEO. Velocities of recurrent high speed solar wind streams on the Earth orbit are predicted with advance time of 3-4 days on the basis of automatic estimation of the coronal hole areas detected on the images of the Sun received from the SDO satellite. By means of neural network approach, Dst and Kp indices online forecasting 0.5-1.5 hours ahead, depending on solar wind and the interplanetary magnetic field, measured by ACE satellite, is carried out. Visualization system allows representing experimental and modeling data in 2D and 3D.

  4. Employment Outcomes of Transition-Aged Adults with Autism Spectrum Disorders: A State of the States Report

    ERIC Educational Resources Information Center

    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…

  5. Employment Outcomes of Transition-Aged Adults with Autism Spectrum Disorders: A State of the States Report

    ERIC Educational Resources Information Center

    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…

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

    PubMed

    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

  7. Lithuanian health care in transitional state: ethical problems

    PubMed Central

    Jakušovaitė, Irayda; Darulis, Žilvinas; Žekas, Romualdas

    2005-01-01

    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 in Lithuania should be

  8. Distortional binding of transition state analogs to human purine nucleoside phosphorylase probed by magic angle spinning solid-state NMR

    PubMed Central

    Vetticatt, Mathew J.; Itin, Boris; Evans, Gary B.; Schramm, Vern L.

    2013-01-01

    Transition state analogs mimic the geometry and electronics of the transition state of enzymatic reactions. These molecules bind to the active site of the enzyme much tighter than substrate and are powerful noncovalent inhibitors. Immucillin-H (ImmH) and 4′-deaza-1′-aza-2′-deoxy-9-methylene Immucillin-H (DADMe-ImmH) are picomolar inhibitors of human purine nucleoside phosphorylase (hPNP). Although both molecules are electronically similar to the oxocarbenium-like dissociative hPNP transition state, DADMe-ImmH is more potent than ImmH. DADMe-ImmH captures more of the transition state binding energy by virtue of being a closer geometric match to the hPNP transition state than ImmH. A consequence of these similarities is that the active site of hPNP exerts greater distortional forces on ImmH than on DADMe-ImmH to “achieve” the hPNP transition state geometry. By using magic angle spinning solid-state NMR to investigate stable isotope-labeled ImmH and DADMe-ImmH, we have explored the difference in distortional binding of these two inhibitors to hPNP. High-precision determinations of internuclear distances from NMR recoupling techniques, rotational echo double resonance, and rotational resonance, have provided unprecedented atomistic insight into the geometric changes that occur upon binding of transition state analogs. We conclude that hPNP stabilizes conformations of these chemically distinct analogs having distances between the cation and leaving groups resembling those of the known transition state. PMID:24043827

  9. On the Space-Time and State-Space Geometries of Random Processes in Geometric Quantum Mechanics

    SciTech Connect

    Rapoport, Diego L.

    2007-02-21

    We present the space-time and Hilbert-state space quantum geometries and their associated Brownian motions. We discuss the problem of the reduction of the wave function associated to these geometries and their Brownian motions.

  10. Continuity of states between the cholesteric → line hexatic transition and the condensation transition in DNA solutions

    DOE PAGES

    Yasar, Selcuk; Podgornik, Rudolf; Valle-Orero, Jessica; ...

    2014-11-05

    A new method of finely temperature-tuning osmotic pressure allows one to identify the cholesteric → line hexatic transition of oriented or unoriented long-fragment DNA bundles in monovalent salt solutions as first order, with a small but finite volume discontinuity. This transition is similar to the osmotic pressure-induced expanded → condensed DNA transition in polyvalent salt solutions at small enough polyvalent salt concentrations. Therefore there exists a continuity of states between the two. This finding with the corresponding empirical equation of state, effectively relates the phase diagram of DNA solutions for monovalent salts to that for polyvalent salts and sheds somemore » light on the complicated interactions between DNA molecules at high densities.« less

  11. Continuity of states between the cholesteric → line hexatic transition and the condensation transition in DNA solutions

    SciTech Connect

    Yasar, Selcuk; Podgornik, Rudolf; Valle-Orero, Jessica; Johnson, Mark R.; Parsegian, V. Adrian

    2014-11-05

    A new method of finely temperature-tuning osmotic pressure allows one to identify the cholesteric → line hexatic transition of oriented or unoriented long-fragment DNA bundles in monovalent salt solutions as first order, with a small but finite volume discontinuity. This transition is similar to the osmotic pressure-induced expanded → condensed DNA transition in polyvalent salt solutions at small enough polyvalent salt concentrations. Therefore there exists a continuity of states between the two. This finding with the corresponding empirical equation of state, effectively relates the phase diagram of DNA solutions for monovalent salts to that for polyvalent salts and sheds some light on the complicated interactions between DNA molecules at high densities.

  12. Continuity of states between the cholesteric → line hexatic transition and the condensation transition in DNA solutions

    PubMed Central

    Yasar, Selcuk; Podgornik, Rudolf; Valle-Orero, Jessica; Johnson, Mark R.; Parsegian, V. Adrian

    2014-01-01

    A new method of finely temperature-tuning osmotic pressure allows one to identify the cholesteric → line hexatic transition of oriented or unoriented long-fragment DNA bundles in monovalent salt solutions as first order, with a small but finite volume discontinuity. This transition is similar to the osmotic pressure-induced expanded → condensed DNA transition in polyvalent salt solutions at small enough polyvalent salt concentrations. Therefore there exists a continuity of states between the two. This finding, together with the corresponding empirical equation of state, effectively relates the phase diagram of DNA solutions for monovalent salts to that for polyvalent salts and sheds some light on the complicated interactions between DNA molecules at high densities. PMID:25371012

  13. Continuity of states between the cholesteric → line hexatic transition and the condensation transition in DNA solutions

    NASA Astrophysics Data System (ADS)

    Yasar, Selcuk; Podgornik, Rudolf; Valle-Orero, Jessica; Johnson, Mark R.; Parsegian, V. Adrian

    2014-11-01

    A new method of finely temperature-tuning osmotic pressure allows one to identify the cholesteric --> line hexatic transition of oriented or unoriented long-fragment DNA bundles in monovalent salt solutions as first order, with a small but finite volume discontinuity. This transition is similar to the osmotic pressure-induced expanded --> condensed DNA transition in polyvalent salt solutions at small enough polyvalent salt concentrations. Therefore there exists a continuity of states between the two. This finding, together with the corresponding empirical equation of state, effectively relates the phase diagram of DNA solutions for monovalent salts to that for polyvalent salts and sheds some light on the complicated interactions between DNA molecules at high densities.

  14. An automated transition state search and its application to diverse types of organic reactions.

    PubMed

    Jacobson, Leif D; Bochevarov, Art D; Watson, Mark A; Hughes, Thomas F; Rinaldo, David; Ehrlich, Stephan; Steinbrecher, Thomas B; Vaitheeswaran, S; Philipp, Dean M; Halls, Mathew D; Friesner, Richard A

    2017-09-28

    Transition state search is at the center of multiple types of computational chemical predictions related to mechanistic investigations, reactivity and regioselectivity predictions, and catalyst design. The process of finding transition states in practice is however a laborious multistep operation that requires significant user involvement. Here we report a highly automated workflow designed to locate transition states for a given elementary reaction with a minimal setup overhead. The only essential inputs required from the user are the structures of the separated reactants and products. The seamless workflow combining computational technologies from the fields of cheminformatics, molecular mechanics, and quantum chemistry automatically finds the most probable correspondence between the atoms in the reactants and the products, generates a transition state guess, launches a transition state search through a combined approach involving the relaxing string method and the quadratic synchronous transit, and finally validates the transition state via the analysis of the reactive chemical bonds and imaginary vibrational frequencies as well as by the intrinsic reaction coordinate method. Our approach does not target any specific reaction type nor does it depend on training data; instead, it is meant to be of general applicability for a wide variety of reaction types. The workflow is highly flexible, permitting modifications such as a choice of accuracy, level of theory, basis set, or solvation treatment. Successfully located transition states can be used for setting up transition state guesses in related reactions, saving computational time and increasing the probability of success. The utility and performance of the method are demonstrated in applications to transition state searches in reactions typical for organic chemistry, medicinal chemistry, and homogeneous catalysis research. In particular, applications of our code to Michael additions, hydrogen abstractions, Diels

  15. Unified Fock space representation of fractional quantum Hall states

    NASA Astrophysics Data System (ADS)

    Di Gioacchino, Andrea; Molinari, Luca Guido; Erba, Vittorio; Rotondo, Pietro

    2017-06-01

    Many bosonic (fermionic) fractional quantum Hall states, such as Laughlin, Moore-Read, and Read-Rezayi wave functions, belong to a special class of orthogonal polynomials: the Jack polynomials (times a Vandermonde determinant). This fundamental observation allows one to point out two different recurrence relations for the coefficients of the permanent (Slater) decomposition of the bosonic (fermionic) states. Here we provide an explicit Fock space representation for these wave functions by introducing a two-body squeezing operator which represents them as a Jastrow operator applied to reference states, which are, in general, simple periodic one-dimensional patterns. Remarkably, this operator representation is the same for bosons and fermions, and the different nature of the two recurrence relations is an outcome of particle statistics.

  16. Stability of multifinger action in different state spaces.

    PubMed

    Reschechtko, Sasha; Zatsiorsky, Vladimir M; Latash, Mark L

    2014-12-15

    We investigated stability of action by a multifinger system with three methods: analysis of intertrial variance, application of transient perturbations, and analysis of the system's motion in different state spaces. The "inverse piano" device was used to apply transient (lifting-and-lowering) perturbations to individual fingers during single- and two-finger accurate force production tasks. In each trial, the perturbation was applied either to a finger explicitly involved in the task or one that was not. We hypothesized that, in one-finger tasks, task-specific stability would be observed in the redundant space of finger forces but not in the nonredundant space of finger modes (commands to explicitly involved fingers). In two-finger tasks, we expected that perturbations applied to a nontask finger would not contribute to task-specific stability in mode space. In contrast to our expectations, analyses in both force and mode spaces showed lower stability in directions that did not change total force output compared with directions that did cause changes in total force. In addition, the transient perturbations led to a significant increase in the enslaving index. We consider these results within a theoretical scheme of control with referent body configurations organized hierarchically, using multiple few-to-many mappings organized in a synergic way. The observed volatility of enslaving, greater equifinality of total force compared with elemental variables, and large magnitude of motor equivalent motion in both force and mode spaces provide support for the concept of task-specific stability of performance and the existence of multiple neural loops, which ensure this stability. Copyright © 2014 the American Physiological Society.

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

    NASA Astrophysics Data System (ADS)

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

    PubMed

    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 β_{m} of the order parameter is 1/2 under general conditions, while the value of the exponent γ_{m} 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, β_{a} and γ_{a}. These two critical behaviors are coupled by a scaling law: 1-β_{m}=γ_{a}.

  19. The Applied Meteorology Unit: Nineteen Years Successfully Transitioning Research into Operations for America's Space Program

    NASA Technical Reports Server (NTRS)

    Madura, John T.; Bauman, William H.; Merceret, Francis J.; Roeder, William P.; Brody, Frank C.; Hagemeyer, Bartlett C.

    2010-01-01

    The Applied Meteorology Unit (AMU) provides technology transition and technique development to improve operational weather support to the Space Shuttle and the entire American space program. The AMU is funded and managed by NASA and operated by a contractor that provides five meteorologists with a diverse mix of advanced degrees, operational experience, and associated skills including data processing, statistics, and the development of graphical user interfaces. The AMU's primary customers are the U.S. Air Force 45th Weather Squadron at Patrick Air Force Base, the National Weather Service Spaceflight Meteorology Group at NASA Johnson Space Center, and the National Weather Service Melbourne FL Forecast Office. The AMU has transitioned research into operations for nineteen years and worked on a wide range of topics, including new forecasting techniques for lightning probability, synoptic peak winds,.convective winds, and summer severe weather; satellite tools to predict anvil cloud trajectories and evaluate camera line of sight for Space Shuttle launch; optimized radar scan strategies; evaluated and implemented local numerical models; evaluated weather sensors; and many more. The AMU has completed 113 projects with 5 more scheduled to be completed by the end of 2010. During this rich history, the AMU and its customers have learned many lessons on how to effectively transition research into operations. Some of these lessons learned include collocating with the operational customer and periodically visiting geographically separated customers, operator submitted projects, consensus tasking process, use of operator primary advocates for each project, customer AMU liaisons with experience in both operations and research, flexibility in adapting the project plan based on lessons learned during the project, and incorporating training and other transition assistance into the project plans. Operator involvement has been critical to the AMU's remarkable success and many awards

  20. The Applied Meteorology Unit: Nineteen Years Successfully Transitioning Research into Operations for America's Space Program

    NASA Technical Reports Server (NTRS)

    Madura, John T.; Bauman, William H.; Merceret, Francis J.; Roeder, William P.; Brody, Frank C.; Hagemeyer, Bartlett C.

    2010-01-01

    The Applied Meteorology Unit (AMU) provides technology transition and technique development to improve operational weather support to the Space Shuttle and the entire American space program. The AMU is funded and managed by NASA and operated by a contractor that provides five meteorologists with a diverse mix of advanced degrees, operational experience, and associated skills including data processing, statistics, and the development of graphical user interfaces. The AMU's primary customers are the U.S. Air Force 45th Weather Squadron at Patrick Air Force Base, the National Weather Service Spaceflight Meteorology Group at NASA Johnson Space Center, and the National Weather Service Melbourne FL Forecast Office. The AMU has transitioned research into operations for nineteen years and worked on a wide range of topics, including new forecasting techniques for lightning probability, synoptic peak winds,.convective winds, and summer severe weather; satellite tools to predict anvil cloud trajectories and evaluate camera line of sight for Space Shuttle launch; optimized radar scan strategies; evaluated and implemented local numerical models; evaluated weather sensors; and many more. The AMU has completed 113 projects with 5 more scheduled to be completed by the end of 2010. During this rich history, the AMU and its customers have learned many lessons on how to effectively transition research into operations. Some of these lessons learned include collocating with the operational customer and periodically visiting geographically separated customers, operator submitted projects, consensus tasking process, use of operator primary advocates for each project, customer AMU liaisons with experience in both operations and research, flexibility in adapting the project plan based on lessons learned during the project, and incorporating training and other transition assistance into the project plans. Operator involvement has been critical to the AMU's remarkable success and many awards