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Sample records for diffusive transition paths

  1. Nonadiabatic transition path sampling

    International Nuclear Information System (INIS)

    Sherman, M. C.; Corcelli, S. A.

    2016-01-01

    Fewest-switches surface hopping (FSSH) is combined with transition path sampling (TPS) to produce a new method called nonadiabatic path sampling (NAPS). The NAPS method is validated on a model electron transfer system coupled to a Langevin bath. Numerically exact rate constants are computed using the reactive flux (RF) method over a broad range of solvent frictions that span from the energy diffusion (low friction) regime to the spatial diffusion (high friction) regime. The NAPS method is shown to quantitatively reproduce the RF benchmark rate constants over the full range of solvent friction. Integrating FSSH within the TPS framework expands the applicability of both approaches and creates a new method that will be helpful in determining detailed mechanisms for nonadiabatic reactions in the condensed-phase.

  2. Transition paths in single-molecule force spectroscopy.

    Science.gov (United States)

    Cossio, Pilar; Hummer, Gerhard; Szabo, Attila

    2018-03-28

    In a typical single-molecule force spectroscopy experiment, the ends of the molecule of interest are connected by long polymer linkers to a pair of mesoscopic beads trapped in the focus of two laser beams. At constant force load, the total extension, i.e., the end-to-end distance of the molecule plus linkers, is measured as a function of time. In the simplest systems, the measured extension fluctuates about two values characteristic of folded and unfolded states, with occasional transitions between them. We have recently shown that molecular (un)folding rates can be recovered from such trajectories, with a small linker correction, as long as the characteristic time of the bead fluctuations is shorter than the residence time in the unfolded (folded) state. Here, we show that accurate measurements of the molecular transition path times require an even faster apparatus response. Transition paths, the trajectory segments in which the molecule (un)folds, are properly resolved only if the beads fluctuate more rapidly than the end-to-end distance of the molecule. Therefore, over a wide regime, the measured rates may be meaningful but not the transition path times. Analytic expressions for the measured mean transition path times are obtained for systems diffusing anisotropically on a two-dimensional free energy surface. The transition path times depend on the properties both of the molecule and of the pulling device.

  3. First-principles study of hydrogen diffusion in transition metal Rhodium

    International Nuclear Information System (INIS)

    Bao, Wulijibilige; Cui, Xin; Wang, Zhi-Ping

    2015-01-01

    In this study, the diffuse pattern and path of hydrogen in transition metal rhodium are investigated by the first-principles calculations. Density functional theory is used to calculate the system energies of hydrogen atom occupying different positions in rhodium crystal lattice. The results indicate that the most stable position of hydrogen atom in rhodium crystal lattice locates at the octahedral interstice, and the tetrahedral interstice is the second stable site. The activation barrier energy for the diffusion of atomic hydrogen in transition metal rhodium is quantified by determining the most favorable path, i.e., the minimum-energy pathway for diffusion, that is the indirect octahedral-tetrahedral-octahedral (O-T-O) pathway, and the activation energy is 0.8345eV

  4. Diffusion in periodic potentials with path integral hyperdynamics.

    Science.gov (United States)

    Ikonen, T; Khandkar, M D; Chen, L Y; Ying, S C; Ala-Nissila, T

    2011-08-01

    We consider the diffusion of brownian particles in one-dimensional periodic potentials as a test bench for the recently proposed stochastic path integral hyperdynamics (PIHD) scheme [Chen and Horing, J. Chem. Phys. 126, 224103 (2007)]. First, we consider the case where PIHD is used to enhance the transition rate of activated rare events. To this end, we study the diffusion of a single brownian particle moving in a spatially periodic potential in the high-friction limit at low temperature. We demonstrate that the boost factor as compared to straight molecular dynamics (MD) has nontrivial behavior as a function of the bias force. Instead of growing monotonically with the bias, the boost attains an optimal maximum value due to increased error in the finite path sampling induced by the bias. We also observe that the PIHD method can be sensitive to the choice of numerical integration algorithm. As the second case, we consider parallel resampling of multiple bias force values in the case of a brownian particle in a periodic potential subject to an external ac driving force. We confirm that there is no stochastic resonance in this system. However, while the PIHD method allows one to obtain data for multiple values of the ac bias, the boost with respect to MD remains modest due to the simplicity of the equation of motion in this case.

  5. Path Integral Formulation of Anomalous Diffusion Processes

    OpenAIRE

    Friedrich, Rudolf; Eule, Stephan

    2011-01-01

    We present the path integral formulation of a broad class of generalized diffusion processes. Employing the path integral we derive exact expressions for the path probability densities and joint probability distributions for the class of processes under consideration. We show that Continuous Time Random Walks (CTRWs) are included in our framework. A closed expression for the path probability distribution of CTRWs is found in terms of their waiting time distribution as the solution of a Dyson ...

  6. Diffusion paths in Ti-Zr-Nb system

    International Nuclear Information System (INIS)

    Omasheva, G.Sh.; Gryzunov, V.I.; Sokolovskaya, E.M.

    1992-01-01

    Mutual diffusion at the temperature of 1273 K was studied. Diffusional paths were plotted and matrix of mutual diffusion coefficients D ij k for 26 points of concentrational triangle was calculated. It is ascertained that all diffusion coefficients are concentration-depending values, they wary by three orders with the change in the composition, corresponding to titanium angle, to niobium one

  7. Bifurcation of transition paths induced by coupled bistable systems.

    Science.gov (United States)

    Tian, Chengzhe; Mitarai, Namiko

    2016-06-07

    We discuss the transition paths in a coupled bistable system consisting of interacting multiple identical bistable motifs. We propose a simple model of coupled bistable gene circuits as an example and show that its transition paths are bifurcating. We then derive a criterion to predict the bifurcation of transition paths in a generalized coupled bistable system. We confirm the validity of the theory for the example system by numerical simulation. We also demonstrate in the example system that, if the steady states of individual gene circuits are not changed by the coupling, the bifurcation pattern is not dependent on the number of gene circuits. We further show that the transition rate exponentially decreases with the number of gene circuits when the transition path does not bifurcate, while a bifurcation facilitates the transition by lowering the quasi-potential energy barrier.

  8. Modeling the Liquid Water Transport in the Gas Diffusion Layer for Polymer Electrolyte Membrane Fuel Cells Using a Water Path Network

    Directory of Open Access Journals (Sweden)

    Dietmar Gerteisen

    2013-09-01

    Full Text Available In order to model the liquid water transport in the porous materials used in polymer electrolyte membrane (PEM fuel cells, the pore network models are often applied. The presented model is a novel approach to further develop these models towards a percolation model that is based on the fiber structure rather than the pore structure. The developed algorithm determines the stable liquid water paths in the gas diffusion layer (GDL structure and the transitions from the paths to the subsequent paths. The obtained water path network represents the basis for the calculation of the percolation process with low calculation efforts. A good agreement with experimental capillary pressure-saturation curves and synchrotron liquid water visualization data from other literature sources is found. The oxygen diffusivity for the GDL with liquid water saturation at breakthrough reveals that the porosity is not a crucial factor for the limiting current density. An algorithm for condensation is included into the model, which shows that condensing water is redirecting the water path in the GDL, leading to an improved oxygen diffusion by a decreased breakthrough pressure and changed saturation distribution at breakthrough.

  9. A numerical scheme for optimal transition paths of stochastic chemical kinetic systems

    International Nuclear Information System (INIS)

    Liu Di

    2008-01-01

    We present a new framework for finding the optimal transition paths of metastable stochastic chemical kinetic systems with large system size. The optimal transition paths are identified to be the most probable paths according to the Large Deviation Theory of stochastic processes. Dynamical equations for the optimal transition paths are derived using the variational principle. A modified Minimum Action Method (MAM) is proposed as a numerical scheme to solve the optimal transition paths. Applications to Gene Regulatory Networks such as the toggle switch model and the Lactose Operon Model in Escherichia coli are presented as numerical examples

  10. Self-diffusion on copper surfaces

    DEFF Research Database (Denmark)

    Hansen, L.; Stoltze, Per; Jacobsen, Karsten Wedel

    1991-01-01

    The diffusion paths and activation energies of a Cu adatom on Cu(100), Cu(111), and Cu(110) are studied using the effective-medium theory to calculate the energetics. For the (100) and (110) faces, diffusion via an exchange mechanism is found to be important. The transition state for these paths ...

  11. Explore Stochastic Instabilities of Periodic Points by Transition Path Theory

    Science.gov (United States)

    Cao, Yu; Lin, Ling; Zhou, Xiang

    2016-06-01

    We consider the noise-induced transitions from a linearly stable periodic orbit consisting of T periodic points in randomly perturbed discrete logistic map. Traditional large deviation theory and asymptotic analysis at small noise limit cannot distinguish the quantitative difference in noise-induced stochastic instabilities among the T periodic points. To attack this problem, we generalize the transition path theory to the discrete-time continuous-space stochastic process. In our first criterion to quantify the relative instability among T periodic points, we use the distribution of the last passage location related to the transitions from the whole periodic orbit to a prescribed disjoint set. This distribution is related to individual contributions to the transition rate from each periodic points. The second criterion is based on the competency of the transition paths associated with each periodic point. Both criteria utilize the reactive probability current in the transition path theory. Our numerical results for the logistic map reveal the transition mechanism of escaping from the stable periodic orbit and identify which periodic point is more prone to lose stability so as to make successful transitions under random perturbations.

  12. Transition from normal to ballistic diffusion in a one-dimensional impact system

    Science.gov (United States)

    Livorati, André L. P.; Kroetz, Tiago; Dettmann, Carl P.; Caldas, Iberê L.; Leonel, Edson D.

    2018-03-01

    We characterize a transition from normal to ballistic diffusion in a bouncing ball dynamics. The system is composed of a particle, or an ensemble of noninteracting particles, experiencing elastic collisions with a heavy and periodically moving wall under the influence of a constant gravitational field. The dynamics lead to a mixed phase space where chaotic orbits have a free path to move along the velocity axis, presenting a normal diffusion behavior. Depending on the control parameter, one can observe the presence of featured resonances, known as accelerator modes, that lead to a ballistic growth of velocity. Through statistical and numerical analysis of the velocity of the particle, we are able to characterize a transition between the two regimes, where transport properties were used to characterize the scenario of the ballistic regime. Also, in an analysis of the probability of an orbit to reach an accelerator mode as a function of the velocity, we observe a competition between the normal and ballistic transport in the midrange velocity.

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

    International Nuclear Information System (INIS)

    Picciani, M.

    2012-01-01

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

  14. Visualization of diffusion mixing in a micro-mixer with flow paths fabricated by photolithography

    Science.gov (United States)

    Horiuchi, Toshiyuki; Morizane, Yuta

    2017-09-01

    Mixing processes of two liquids were investigated by visualizing the mixing when they were simultaneously injected in a micro-mixer with lithographically fabricated Y-shape flow paths, and the mixing phenomena was analyzed in detail. To visualize the mixing, flows were observed by an optical microscope, and a clearly detectable chemical reaction was utilized. As the two liquids, a transparent aqueous solution of a strong alkali and a phenolphthalein ethanol solution were used. When they were simultaneously injected in Y-shape flow paths of a micro-mixer, they flowed at first in parallel along the joined path as laminar flows. This is because the Reynolds' number became very small caused by the narrow flow-path widths of 50-100 μm. However, because two liquids were always contacted at the boundary, they were gradually mixed by diffusion, and the color of the mixed parts changed to vivid red. For this reason, it was able to measure the diffusion distance from the flow path center. Because the flow speeds were much faster than the diffusion speeds, the area colored in red did not depend on the time but depended on the distance from the joint point. It was known that the distance from the joint point corresponded to the time for mixing the liquids by the diffusion. It was clarified that the diffusion distance x was proportional to the square root of the diffusion time t or the distance from the joint point. The calculated diffusion coefficient D was (0.87-1.00)×10-9 m2/s.

  15. Counting paths with Schur transitions

    Energy Technology Data Exchange (ETDEWEB)

    Díaz, Pablo [Department of Physics and Astronomy, University of Lethbridge, Lethbridge, Alberta, T1K 3M4 (Canada); Kemp, Garreth [Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006 (South Africa); Véliz-Osorio, Alvaro, E-mail: aveliz@gmail.com [Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, WITS 2050, Johannesburg (South Africa); School of Physics and Astronomy, Queen Mary, University of London, Mile End Road, London E1 4NS (United Kingdom)

    2016-10-15

    In this work we explore the structure of the branching graph of the unitary group using Schur transitions. We find that these transitions suggest a new combinatorial expression for counting paths in the branching graph. This formula, which is valid for any rank of the unitary group, reproduces known asymptotic results. We proceed to establish the general validity of this expression by a formal proof. The form of this equation strongly hints towards a quantum generalization. Thus, we introduce a notion of quantum relative dimension and subject it to the appropriate consistency tests. This new quantity finds its natural environment in the context of RCFTs and fractional statistics; where the already established notion of quantum dimension has proven to be of great physical importance.

  16. Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium.

    Energy Technology Data Exchange (ETDEWEB)

    Shulenburger, Luke [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mattsson, Thomas Kjell Rene [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Desjarlais, Michael Paul [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-01-01

    Motivated by the disagreement between recent diffusion Monte Carlo calculations of the phase transition pressure between the ambient and beta-Sn phases of silicon and experiments, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an opportunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation and after removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

  17. An ab initio study on the transition paths from graphite to diamond under pressure

    International Nuclear Information System (INIS)

    Dong Xiao; Zhou Xiangfeng; Wang Huitian; Qian Guangrui; Zhao Zhisheng; Tian Yongjun

    2013-01-01

    We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. For the phase transition from graphite to cubic diamond, we analyze in detail how the π bonds transit to the σ bonds in an electronic structure. Meanwhile, a new transition path with a lower energy barrier for the transformation from graphite to hexagonal diamond is discovered. The path has its own peculiar sp 2 –sp 3 bonding configurations, serving as a transition state. Further calculation suggests that the sp 2 –sp 3 transition state represents an expected general phenomenon for cold-compressed graphite. (paper)

  18. The time-varying shortest path problem with fuzzy transit costs and speedup

    Directory of Open Access Journals (Sweden)

    Rezapour Hassan

    2016-08-01

    Full Text Available In this paper, we focus on the time-varying shortest path problem, where the transit costs are fuzzy numbers. Moreover, we consider this problem in which the transit time can be shortened at a fuzzy speedup cost. Speedup may also be a better decision to find the shortest path from a source vertex to a specified vertex.

  19. Unified path integral approach to theories of diffusion-influenced reactions

    Science.gov (United States)

    Prüstel, Thorsten; Meier-Schellersheim, Martin

    2017-08-01

    Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.

  20. Inward Cationic Diffusion and Percolation Transition in Glass-Ceramics

    DEFF Research Database (Denmark)

    Smedsklaer, Morten Mattrup; Yue, Yuanzheng; Mørup, Steen

    2010-01-01

    We show the quantitative correlation between the degree of crystallization and the cationic diffusion extent in iron-containing diopside glass–ceramics at the glass transition temperature. We find a critical degree of crystallization, above which the diffusion extent sharply drops with the degree...... of crystallization. Below the critical value, the diffusion extent decreases only slightly with the degree of crystallization. No cationic diffusion is observed in the fully crystalline materials. The critical value might be associated with a percolation transition from an interconnected to a disconnected glass...

  1. Equipartition terms in transition path ensemble: Insights from molecular dynamics simulations of alanine dipeptide

    Science.gov (United States)

    Li, Wenjin

    2018-02-01

    Transition path ensemble consists of reactive trajectories and possesses all the information necessary for the understanding of the mechanism and dynamics of important condensed phase processes. However, quantitative description of the properties of the transition path ensemble is far from being established. Here, with numerical calculations on a model system, the equipartition terms defined in thermal equilibrium were for the first time estimated in the transition path ensemble. It was not surprising to observe that the energy was not equally distributed among all the coordinates. However, the energies distributed on a pair of conjugated coordinates remained equal. Higher energies were observed to be distributed on several coordinates, which are highly coupled to the reaction coordinate, while the rest were almost equally distributed. In addition, the ensemble-averaged energy on each coordinate as a function of time was also quantified. These quantitative analyses on energy distributions provided new insights into the transition path ensemble.

  2. Conformational transition paths harbor structures useful for aiding drug discovery and understanding enzymatic mechanisms in protein kinases.

    Science.gov (United States)

    Wong, Chung F

    2016-01-01

    This short article examines the usefulness of fast simulations of conformational transition paths in elucidating enzymatic mechanisms and guiding drug discovery for protein kinases. It applies the transition path method in the MOIL software package to simulate the paths of conformational transitions between six pairs of structures from the Protein Data Bank. The structures along the transition paths were found to resemble experimental structures that mimic transient structures believed to form during enzymatic catalysis or conformational transitions, or structures that have drug candidates bound. These findings suggest that such simulations could provide quick initial insights into the enzymatic mechanisms or pathways of conformational transitions of proteins kinases, or could provide structures useful for aiding structure-based drug design. © 2015 The Protein Society.

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

    OpenAIRE

    Kalaji, AS; Hierons, RM; Swift, S

    2009-01-01

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

  4. Transition Analysis and Its Application to Global Path Determination for a Biped Climbing Robot

    Directory of Open Access Journals (Sweden)

    Haifei Zhu

    2018-01-01

    Full Text Available Biped climbing robots are considered good assistants and (or substitutes for human workers carrying out high-rise truss-associated routine tasks. Flexible locomotion on three-dimensional complex trusses is a fundamental skill for these robots. In particular, the capability to transit from one structural member to another is paramount for switching objects to be climbed upon. In this paper, we study member-to-member transition and its utility in global path searching for biped climbing robots. To compute operational regions for transition, hierarchical inspection of safety, reachability, and accessibility of grips is taken into account. A novel global path rapid determination approach is subsequently proposed based on the transition analysis. This scheme is efficient for finding feasible routes with respect to the overall structural environment, which also benefits the subsequent grip and motion planning. Simulations are conducted with Climbot, our self-developed biped climbing robot, to verify the efficiency of the presented method. Results show that our proposed method is able to accurately determine the operational region for transition within tens of milliseconds and can obtain global paths within seconds in general.

  5. Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional study

    International Nuclear Information System (INIS)

    Colleoni, Davide; Pasquarello, Alfredo

    2016-01-01

    The minimum-energy paths for the diffusion of an interstitial O atom in silicon and germanium are studied through the nudged-elastic-band method and hybrid functional calculations. The reconsideration of the diffusion of O in silicon primarily serves the purpose of validating the procedure for studying the O diffusion in germanium. Our calculations show that the minimum energy path goes through an asymmetric transition state in both silicon and germanium. The stability of these transition states is found to be enhanced by the generation of unpaired electrons in the highest occupied single-particle states. Calculated energy barriers are 2.54 and 2.14 eV for Si and Ge, in very good agreement with corresponding experimental values of 2.53 and 2.08 eV, respectively. (paper)

  6. Characteristics of transitional and turbulent jet diffusion flames in microgravity

    Science.gov (United States)

    Bahadori, Yousef M.; Small, James F., Jr.; Hegde, Uday G.; Zhou, Liming; Stocker, Dennis P.

    1995-01-01

    This paper presents the ground-based results obtained to date in preparation of a proposed space experiment to study the role of large-scale structures in microgravity transitional and turbulent gas-jet diffusion flames by investigating the dynamics of vortex/flame interactions and their influence on flame characteristics. The overall objective is to gain an understanding of the fundamental characteristics of transitional and turbulent gas-jet diffusion flames. Understanding of the role of large-scale structures on the characteristics of microgravity transitional and turbulent flames will ultimately lead to improved understanding of normal-gravity turbulent combustion.

  7. First-principles investigation of indium diffusion in a silicon substrate

    International Nuclear Information System (INIS)

    Yoon, Kwan-Sun; Hwang, Chi-Ok; Yoo, Jae-Hyun; Won, Tae-Young

    2006-01-01

    In this paper, we report the total energy, the minimum energy path, and the migration energy of indium in a silicon substrate by using ab-initio calculations. Stable configurations during indium diffusion were obtained from the calculation of the total energy, and we estimated the minimum energy path (MEP) with the nudged elastic band (NEB) method. After finding the MEP, we found the energy barrier for the diffusion of indium to be 0.8 eV from an exact calculation of the total energies at the minimum and the transition state.

  8. Tracer diffusion in an ordered alloy: application of the path probability and Monte Carlo methods

    International Nuclear Information System (INIS)

    Sato, Hiroshi; Akbar, S.A.; Murch, G.E.

    1984-01-01

    Tracer diffusion technique has been extensively utilized to investigate diffusion phenomena and has contributed a great deal to the understanding of the phenomena. However, except for self diffusion and impurity diffusion, the meaning of tracer diffusion is not yet satisfactorily understood. Here we try to extend the understanding to concentrated alloys. Our major interest here is directed towards understanding the physical factors which control diffusion through the comparison of results obtained by the Path Probability Method (PPM) and those by the Monte Carlo simulation method (MCSM). Both the PPM and the MCSM are basically in the same category of statistical mechanical approaches applicable to random processes. The advantage of the Path Probability method in dealing with phenomena which occur in crystalline systems has been well established. However, the approximations which are inevitably introduced to make the analytical treatment tractable, although their meaning may be well-established in equilibrium statistical mechanics, sometimes introduce unwarranted consequences the origin of which is often hard to trace. On the other hand, the MCSM which can be carried out in a parallel fashion to the PPM provides, with care, numerically exact results. Thus a side-by-side comparison can give insight into the effect of approximations in the PPM. It was found that in the pair approximation of the CVM, the distribution in the completely random state is regarded as homogeneous (without fluctuations), and hence, the fluctuation in distribution is not well represented in the PPM. These examples thus show clearly how the comparison of analytical results with carefully carried out calculations by the MCSM guides the progress of theoretical treatments and gives insights into the mechanism of diffusion

  9. Cultural Diffusion Was the Main Driving Mechanism of the Neolithic Transition in Southern Africa

    Science.gov (United States)

    Jerardino, Antonieta; Fort, Joaquim; Isern, Neus; Rondelli, Bernardo

    2014-01-01

    It is well known that the Neolithic transition spread across Europe at a speed of about 1 km/yr. This result has been previously interpreted as a range expansion of the Neolithic driven mainly by demic diffusion (whereas cultural diffusion played a secondary role). However, a long-standing problem is whether this value (1 km/yr) and its interpretation (mainly demic diffusion) are characteristic only of Europe or universal (i.e. intrinsic features of Neolithic transitions all over the world). So far Neolithic spread rates outside Europe have been barely measured, and Neolithic spread rates substantially faster than 1 km/yr have not been previously reported. Here we show that the transition from hunting and gathering into herding in southern Africa spread at a rate of about 2.4 km/yr, i.e. about twice faster than the European Neolithic transition. Thus the value 1 km/yr is not a universal feature of Neolithic transitions in the world. Resorting to a recent demic-cultural wave-of-advance model, we also find that the main mechanism at work in the southern African Neolithic spread was cultural diffusion (whereas demic diffusion played a secondary role). This is in sharp contrast to the European Neolithic. Our results further suggest that Neolithic spread rates could be mainly driven by cultural diffusion in cases where the final state of this transition is herding/pastoralism (such as in southern Africa) rather than farming and stockbreeding (as in Europe). PMID:25517968

  10. Random path formulation of nonrelativistic quantum mechanics

    International Nuclear Information System (INIS)

    Roncadelli, M.

    1993-01-01

    Quantum amplitudes satisfy (almost) the same calculus that probabilities obey in the theory of classical stochastic diffusion processes. As a consequence of this structural analogy, a new formulation of (nonrelativistic) quantum mechanics naturally arises as the quantum counterpart of the Langevin description of (classical) stochastic diffusion processes. Quantum fluctuations are simulated here by a Fresnel white noise (FWN), which is a (real) white noise with imaginary diffusion constant, whose functional (pseudo) measure yields the amplitude distribution for its configurations. Central to this approach is the idea that classical dynamical trajectories in configuration space are perturbed by the FWN. Hence, a single (arbitrary) classical dynamical path gets replaced by a family of quantum random paths (QRPs) - one for each FWN sample - all originating from the same space-time point (x', t'). The QRPs are the basic objects of the present formulation and are given by a Langevin equation with the FWN, whose drift is controlled by a (arbitrary) solution to the classical Hamilton-Jacobi equation. So, our approach is manifestly based on classical dynamics. Now, a transition amplitude is associated with each QRP: it gives the amplitude that a particle starting from (x', t') will reach (x'', t'') by travelling just along the considered QRP. The quantum mechanical propagator (x'', t'' modul x', t') then emerges as the FWN average of the transition amplitude along a QRP. Thus, quantum mechanics looks like classical mechanics as perturbed by the FWN. The general structure of this formulation is discussed in detail, along with some practical and conceptual implications. (author). 14 refs

  11. Modelling cointegration and Granger causality network to detect long-term equilibrium and diffusion paths in the financial system.

    Science.gov (United States)

    Gao, Xiangyun; Huang, Shupei; Sun, Xiaoqi; Hao, Xiaoqing; An, Feng

    2018-03-01

    Microscopic factors are the basis of macroscopic phenomena. We proposed a network analysis paradigm to study the macroscopic financial system from a microstructure perspective. We built the cointegration network model and the Granger causality network model based on econometrics and complex network theory and chose stock price time series of the real estate industry and its upstream and downstream industries as empirical sample data. Then, we analysed the cointegration network for understanding the steady long-term equilibrium relationships and analysed the Granger causality network for identifying the diffusion paths of the potential risks in the system. The results showed that the influence from a few key stocks can spread conveniently in the system. The cointegration network and Granger causality network are helpful to detect the diffusion path between the industries. We can also identify and intervene in the transmission medium to curb risk diffusion.

  12. Flow Through a Rectangular-to-Semiannular Diffusing Transition Duct

    Science.gov (United States)

    Foster, Jeff; Wendt, Bruce J.; Reichert, Bruce A.; Okiishi, Theodore H.

    1997-01-01

    Rectangular-to-semiannular diffusing transition ducts are critical inlet components on supersonic airplanes having bifucated engine inlets. This paper documents measured details of the flow through a rectangular-to-semiannular transition duct having an expansion area ratio of 1.53. Three-dimensional velocity vectors and total pressures at the exit plane of the diffuser are presented. Surface oil-flow visualization and surface static pressure data are shown. The tests were conducted with an inlet Mach number of 0.786 and a Reynolds number based on the inlet centerline velocity and exit diameter of 3.2 x 10(exp 6). The measured data are compared with previously published computational results. The ability of vortex generators to reduce circumferential total pressure distortion is demonstrated.

  13. Water evaporation: a transition path sampling study.

    Science.gov (United States)

    Varilly, Patrick; Chandler, David

    2013-02-07

    We use transition path sampling to study evaporation in the SPC/E model of liquid water. On the basis of thousands of evaporation trajectories, we characterize the members of the transition state ensemble (TSE), which exhibit a liquid-vapor interface with predominantly negative mean curvature at the site of evaporation. We also find that after evaporation is complete, the distributions of translational and angular momenta of the evaporated water are Maxwellian with a temperature equal to that of the liquid. To characterize the evaporation trajectories in their entirety, we find that it suffices to project them onto just two coordinates: the distance of the evaporating molecule to the instantaneous liquid-vapor interface and the velocity of the water along the average interface normal. In this projected space, we find that the TSE is well-captured by a simple model of ballistic escape from a deep potential well, with no additional barrier to evaporation beyond the cohesive strength of the liquid. Equivalently, they are consistent with a near-unity probability for a water molecule impinging upon a liquid droplet to condense. These results agree with previous simulations and with some, but not all, recent experiments.

  14. Reaction phases and diffusion paths in SiC/metal systems

    Energy Technology Data Exchange (ETDEWEB)

    Naka, M.; Fukai, T. [Osaka Univ., Osaka (Japan); Schuster, J.C. [Vienna Univ., Vienna (Austria)

    2004-07-01

    The interface structures between SiC and metal are reviewed at SiC/metal systems. Metal groups are divided to carbide forming metals and non-carbide forming metals. Carbide forming metals form metal carbide granular or zone at metal side, and metal silicide zone at SiC side. The further diffusion of Si and C from SiC causes the formation of T ternary phase depending metal. Non-carbide forming metals form silicide zone containing graphite or the layered structure of metal silicide and metal silicide containing graphite. The diffusion path between SiC and metal are formed along tie-lines connecting SiC and metal on the corresponding ternary Si-C-M system. The reactivity of metals is dominated by the forming ability of carbide or silicide. Te reactivity tendency of elements are discussed on the periodical table of elements, and Ti among elements shows the highest reactivity among carbide forming metals. For non-carbide forming metals the reactivity sequence of metals is Fe>Ni>Co. (orig.)

  15. Reaction-diffusion path planning in a hybrid chemical and cellular-automaton processor

    International Nuclear Information System (INIS)

    Adamatzky, Andrew; Lacy Costello, Benjamin de

    2003-01-01

    To find the shortest collision-free path in a room containing obstacles we designed a chemical processor and coupled it with a cellular-automaton processor. In the chemical processor obstacles are represented by sites of high concentration of potassium iodide and a planar substrate is saturated with palladium chloride. Potassium iodide diffuses into the substrate and reacts with palladium chloride. A dark coloured precipitate of palladium iodide is formed almost everywhere except sites where two or more diffusion wavefronts collide. The less coloured sites are situated at the furthest distance from obstacles. Thus, the chemical processor develops a repulsive field, generated by obstacles. A snapshot of the chemical processor is inputted to a cellular automaton. The automaton behaves like a discrete excitable media; also, every cell of the automaton is supplied with a pointer that shows an origin of the cell's excitation. The excitation spreads along the cells corresponding to precipitate depleted sites of the chemical processor. When the destination-site is excited, waves travel on the lattice and update the orientations of the pointers. Thus, the automaton constructs a spanning tree, made of pointers, that guides a traveler towards the destination point. Thus, the automaton medium generates an attractive field and combination of this attractive field with the repulsive field, generated by the chemical processor, provides us with a solution of the collision-free path problem

  16. Machine Learning Based Dimensionality Reduction Facilitates Ligand Diffusion Paths Assessment: A Case of Cytochrome P450cam.

    Science.gov (United States)

    Rydzewski, J; Nowak, W

    2016-04-12

    In this work we propose an application of a nonlinear dimensionality reduction method to represent the high-dimensional configuration space of the ligand-protein dissociation process in a manner facilitating interpretation. Rugged ligand expulsion paths are mapped into 2-dimensional space. The mapping retains the main structural changes occurring during the dissociation. The topological similarity of the reduced paths may be easily studied using the Fréchet distances, and we show that this measure facilitates machine learning classification of the diffusion pathways. Further, low-dimensional configuration space allows for identification of residues active in transport during the ligand diffusion from a protein. The utility of this approach is illustrated by examination of the configuration space of cytochrome P450cam involved in expulsing camphor by means of enhanced all-atom molecular dynamics simulations. The expulsion trajectories are sampled and constructed on-the-fly during molecular dynamics simulations using the recently developed memetic algorithms [ Rydzewski, J.; Nowak, W. J. Chem. Phys. 2015 , 143 ( 12 ), 124101 ]. We show that the memetic algorithms are effective for enforcing the ligand diffusion and cavity exploration in the P450cam-camphor complex. Furthermore, we demonstrate that machine learning techniques are helpful in inspecting ligand diffusion landscapes and provide useful tools to examine structural changes accompanying rare events.

  17. Diffuse mode and diffuse-to-filamentary transition in a high pressure nanosecond scale corona discharge under high voltage

    International Nuclear Information System (INIS)

    Tardiveau, P; Moreau, N; Bentaleb, S; Postel, C; Pasquiers, S

    2009-01-01

    The dynamics of a point-to-plane corona discharge induced in high pressure air under nanosecond scale high overvoltage is investigated. The electrical and optical properties of the discharge can be described in space and time with fast and precise current measurements coupled to gated and intensified imaging. Under atmospheric pressure, the discharge exhibits a diffuse pattern like a multielectron avalanche propagating through a direct field ionization mechanism. The diffuse regime can exist since the voltage rise time is much shorter than the characteristic time of the field screening effects, and as long as the local field is higher than the critical ionization field in air. As one of these conditions is not fulfilled, the discharge turns into a multi-channel regime and the diffuse-to-filamentary transition strongly depends on the overvoltage, the point-to-plane gap length and the pressure. When pressure is increased above atmospheric pressure, the diffuse stage and its transition to streamers seem to satisfy similarity rules as the key parameter is the reduced critical ionization field only. However, above 3 bar, neither diffuse avalanche nor streamer filaments are observed but a kind of streamer-leader regime, due to the fact that mechanisms such as photoionization and heat diffusion are not similar to pressure.

  18. Low carbon transition and sustainable development path of tourism industry

    Science.gov (United States)

    Zhu, Hongbing; Zhang, Jing; Zhao, Lei; Jin, Shenglang

    2017-05-01

    The low carbon transition is as much a transformative technology shift as it represents a response to global environment challenges. The low carbon paradigm presents a new direction of change for tourism industry. However, the lack of theoretical frameworks on low carbon transformation in tourism industry context provides a significant knowledge gap. This paper firstly investigates the relationships between low carbon and sustainable development, followed by exploring the existing challenges of tourism sustainable development. At last, this paper presents a sustainable development path framework for low carbon transition of tourism industry, which include accelerating deployment of renewable energy, energy-saving green building construction, improving green growth investment, and adopting a sustainable consumption and production system, in order to promote energy and water efficiency, waste management, GHG emissions mitigation and eventually enhance its sustainability.

  19. Path coupling and aggregate path coupling

    CERN Document Server

    Kovchegov, Yevgeniy

    2018-01-01

    This book describes and characterizes an extension to the classical path coupling method applied to statistical mechanical models, referred to as aggregate path coupling. In conjunction with large deviations estimates, the aggregate path coupling method is used to prove rapid mixing of Glauber dynamics for a large class of statistical mechanical models, including models that exhibit discontinuous phase transitions which have traditionally been more difficult to analyze rigorously. The book shows how the parameter regions for rapid mixing for several classes of statistical mechanical models are derived using the aggregate path coupling method.

  20. A quaternary lead based perovskite structured materials with diffuse phase transition behavior

    International Nuclear Information System (INIS)

    Puli, Venkata Sreenivas; Martínez, R.; Kumar, Ashok; Scott, J.F.; Katiyar, Ram S.

    2011-01-01

    Graphical abstract: (a) Curie–Weiss plot for the inverse of the relative dielectric permittivity and (b) log (1/ε − 1/ε m ) as function of log (T − T m ) for ceramics at 1 kHz. Highlights: ► Retaining phase pure structure with quaternary complex stoichiometric compositions. ► P–E loops with good saturation polarization (P s ∼ 30.7 μC/cm 2 ). ► Diffused relaxor phase transition behavior with γ estimated is ∼1.65. -- Abstract: A lead based quaternary compound composed of 0.25(PbZr 0.52 Ti 0.48 O 3 ) + 0.25(PbFe 0.5 Ta 0.5 O 3 ) + 0.25 (PbF 0.67 W 0.33 O 3 ) + 0.25(PbFe 0.5 Nb 0.5 O 3 ) – (PZT–PFT–PFW–PFN) was synthesized by conventional solid-state reaction techniques. It showed moderate high dielectric constant, low dielectric loss, and two diffuse phase transitions, one below the room temperature ∼261 K and other above ∼410 K. X-ray diffraction (XRD) patterns revealed a tetragonal crystal structure at room temperature where as scanning electron micrograph (SEM) indicates inhomogeneous surface with an average grain size of 500 nm–3 μm. Well saturated ferroelectric hysteresis loops with good saturation polarization (spontaneous polarization, P s ∼ 30.68 μC/cm 2 ) were observed. Temperature-dependent ac conductivity displayed low conductivity with kink in spectra near the phase transition. In continuing search for developing new ferroelectric materials, in the present study we report stoichiometric compositions of complex perovskite ceramic materials: (PZT–PFT–PFW–PFN) with diffuse phase transition behavior. The crystal structure, dielectric properties, and ferroelectric properties were characterized by XRD, SEM, dielectric spectroscopy, and polarization. 1/ε versus (T) plots revealed diffuse relaxor phase transition (DPT) behavior. The compositional variation on the phase transition temperature, dielectric constant, and ferroelectric to paraelectric phase transitions are discussed.

  1. A quaternary lead based perovskite structured materials with diffuse phase transition behavior

    Energy Technology Data Exchange (ETDEWEB)

    Puli, Venkata Sreenivas, E-mail: pvsri123@gmail.com [Department of Physics and Institute for Functional Nano Materials, University of Puerto Rico, San Juan, PR 00936 (United States); Martinez, R.; Kumar, Ashok [Department of Physics and Institute for Functional Nano Materials, University of Puerto Rico, San Juan, PR 00936 (United States); Scott, J.F. [Department of Physics and Institute for Functional Nano Materials, University of Puerto Rico, San Juan, PR 00936 (United States); Cavendish Laboratory, Dept. Physics, University of Cambridge, Cambridge CB0 3HE (United Kingdom); Katiyar, Ram S., E-mail: rkatiyar@uprrp.edu [Department of Physics and Institute for Functional Nano Materials, University of Puerto Rico, San Juan, PR 00936 (United States)

    2011-12-15

    Graphical abstract: (a) Curie-Weiss plot for the inverse of the relative dielectric permittivity and (b) log (1/{epsilon} - 1/{epsilon}{sub m}) as function of log (T - T{sub m}) for ceramics at 1 kHz. Highlights: Black-Right-Pointing-Pointer Retaining phase pure structure with quaternary complex stoichiometric compositions. Black-Right-Pointing-Pointer P-E loops with good saturation polarization (P{sub s} {approx} 30.7 {mu}C/cm{sup 2}). Black-Right-Pointing-Pointer Diffused relaxor phase transition behavior with {gamma} estimated is {approx}1.65. -- Abstract: A lead based quaternary compound composed of 0.25(PbZr{sub 0.52}Ti{sub 0.48}O{sub 3}) + 0.25(PbFe{sub 0.5}Ta{sub 0.5}O{sub 3}) + 0.25 (PbF{sub 0.67}W{sub 0.33}O{sub 3}) + 0.25(PbFe{sub 0.5}Nb{sub 0.5}O{sub 3}) - (PZT-PFT-PFW-PFN) was synthesized by conventional solid-state reaction techniques. It showed moderate high dielectric constant, low dielectric loss, and two diffuse phase transitions, one below the room temperature {approx}261 K and other above {approx}410 K. X-ray diffraction (XRD) patterns revealed a tetragonal crystal structure at room temperature where as scanning electron micrograph (SEM) indicates inhomogeneous surface with an average grain size of 500 nm-3 {mu}m. Well saturated ferroelectric hysteresis loops with good saturation polarization (spontaneous polarization, P{sub s} {approx} 30.68 {mu}C/cm{sup 2}) were observed. Temperature-dependent ac conductivity displayed low conductivity with kink in spectra near the phase transition. In continuing search for developing new ferroelectric materials, in the present study we report stoichiometric compositions of complex perovskite ceramic materials: (PZT-PFT-PFW-PFN) with diffuse phase transition behavior. The crystal structure, dielectric properties, and ferroelectric properties were characterized by XRD, SEM, dielectric spectroscopy, and polarization. 1/{epsilon} versus (T) plots revealed diffuse relaxor phase transition (DPT) behavior. The

  2. Transition Process from Diffuser Stall to Stage Stall in a Centrifugal Compressor with a Vaned Diffuser

    Directory of Open Access Journals (Sweden)

    Nobumichi Fujisawa

    2017-01-01

    Full Text Available The transition process from a diffuser rotating stall to a stage stall in a centrifugal compressor with a vaned diffuser was investigated by experimental and numerical analyses. From the velocity measurements, it was found that the rotating stall existed on the shroud side of the diffuser passage in the off-design flow condition. The numerical results revealed the typical vortical structure of the diffuser stall. The diffuser stall cell was caused by the systematic vortical structure which consisted of the tornado-type vortex, the longitudinal vortex at the shroud/suction surface corner (i.e., leading edge vortex (LEV, and the vortex in the throat area of the diffuser passages. Furthermore, the stage stall, which rotated within both the impeller and diffuser passages, occurred instead of the diffuser stall as the mass flow rate was decreased. According to the velocity measurements at the diffuser inlet, the diffuser stall which rotated on the shroud side was shifted to the hub side. Then, the diffuser stall moved into the impeller passages and formed the stage stall. Therefore, the stage stall was caused by the development of the diffuser stall, which transferred from the shroud side to the hub side in the vaneless space and expanded to the impeller passages.

  3. Gaseous diffusion plant transition from DOE to external regulation

    International Nuclear Information System (INIS)

    Dann, R.K.; Crites, T.R.; Rahm-Crites, L.K.

    1997-01-01

    After many years of operation as government-owned/contractor-operated facilities, large portions of the gaseous diffusion plants (GDPs) at Portsmouth, Ohio, and Paducah, Kentucky, were leased to the United States Enrichment Corporation (USEC). These facilities are now certified by the U.S. Nuclear Regulatory Commission (NRC) and subject to oversight by the Occupational Safety and Health Administration (OSHA). The transition from DOE to NRC regulation was more difficult than expected. The original commitment was to achieve NRC certification in October 1995; however, considerably more time was required and transition-related costs escalated. The Oak Ridge Operations Office originally estimated the cost of transition at $60 million; $240 million has been spent to date. The DOE's experience in transitioning the GDPs to USEC operation with NRC oversight provides valuable lessons (both positive and negative) that could be applied to future transitions

  4. Mnemonic discrimination relates to perforant path integrity: An ultra-high resolution diffusion tensor imaging study.

    Science.gov (United States)

    Bennett, Ilana J; Stark, Craig E L

    2016-03-01

    Pattern separation describes the orthogonalization of similar inputs into unique, non-overlapping representations. This computational process is thought to serve memory by reducing interference and to be mediated by the dentate gyrus of the hippocampus. Using ultra-high in-plane resolution diffusion tensor imaging (hrDTI) in older adults, we previously demonstrated that integrity of the perforant path, which provides input to the dentate gyrus from entorhinal cortex, was associated with mnemonic discrimination, a behavioral outcome designed to load on pattern separation. The current hrDTI study assessed the specificity of this perforant path integrity-mnemonic discrimination relationship relative to other cognitive constructs (identified using a factor analysis) and white matter tracts (hippocampal cingulum, fornix, corpus callosum) in 112 healthy adults (20-87 years). Results revealed age-related declines in integrity of the perforant path and other medial temporal lobe (MTL) tracts (hippocampal cingulum, fornix). Controlling for global effects of brain aging, perforant path integrity related only to the factor that captured mnemonic discrimination performance. Comparable integrity-mnemonic discrimination relationships were also observed for the hippocampal cingulum and fornix. Thus, whereas perforant path integrity specifically relates to mnemonic discrimination, mnemonic discrimination may be mediated by a broader MTL network. Copyright © 2015 Elsevier Inc. All rights reserved.

  5. Feynman path integral application on deriving black-scholes diffusion equation for european option pricing

    International Nuclear Information System (INIS)

    Utama, Briandhika; Purqon, Acep

    2016-01-01

    Path Integral is a method to transform a function from its initial condition to final condition through multiplying its initial condition with the transition probability function, known as propagator. At the early development, several studies focused to apply this method for solving problems only in Quantum Mechanics. Nevertheless, Path Integral could also apply to other subjects with some modifications in the propagator function. In this study, we investigate the application of Path Integral method in financial derivatives, stock options. Black-Scholes Model (Nobel 1997) was a beginning anchor in Option Pricing study. Though this model did not successfully predict option price perfectly, especially because its sensitivity for the major changing on market, Black-Scholes Model still is a legitimate equation in pricing an option. The derivation of Black-Scholes has a high difficulty level because it is a stochastic partial differential equation. Black-Scholes equation has a similar principle with Path Integral, where in Black-Scholes the share's initial price is transformed to its final price. The Black-Scholes propagator function then derived by introducing a modified Lagrange based on Black-Scholes equation. Furthermore, we study the correlation between path integral analytical solution and Monte-Carlo numeric solution to find the similarity between this two methods. (paper)

  6. Diffusion of interstitials in metallic systems, illustration of a complex study case: aluminum

    Science.gov (United States)

    David, Matthieu; Connétable, Damien

    2017-11-01

    While diffusion mechanisms of interstitial elements in fcc systems are generally well-known, especially in the case of H atoms, we show in this work that even in the case of a simple metallic system (aluminum), the diffusion of interstitials exhibits a wide variety of paths and mechanisms that depend on the specie. We used an approach based on first-principles calculations associated with kinetic Monte-Carlo simulations and a multi-state diffusion formalism to compute the diffusion coefficients of five interstitial elements: hydrogen, boron, carbon, nitrogen and oxygen. For instance, at the atomic scale, whilst we find that C atoms prefer to be located in octahedral sites (labeled o) rather than in tetrahedral positions (labeled t), we find one additional stable position in the lattice (M). The diffusion through these three stable positions are thus studied in detail. In the case of B atoms, for which the tetrahedral site is found unstable, the diffusion path is between o-o sites. Similarly, in the case of oxygen, t positions are found to be the only stable positions (o are unstable) and the path of migration, along t-t direction, is found through a twice degenerated asymmetric transition state. In the case of H and N atoms for which t and o sites are stable, we explain why the only path is along the t-o direction. Finally, we discuss explicit formulas to compute coefficients of diffusion of interstitials in fcc structures.

  7. Field theory of absorbing phase transitions with a non-diffusive conserved field

    International Nuclear Information System (INIS)

    Pastor-Satorras, R.; Vespignani, A.

    2000-04-01

    We investigate the critical behavior of a reaction-diffusion system exhibiting a continuous absorbing-state phase transition. The reaction-diffusion system strictly conserves the total density of particles, represented as a non-diffusive conserved field, and allows an infinite number of absorbing configurations. Numerical results show that it belongs to a wide universality class that also includes stochastic sandpile models. We derive microscopically the field theory representing this universality class. (author)

  8. Effect of measurement on the ballistic-diffusive transition in turbid media.

    Science.gov (United States)

    Glasser, Ziv; Yaroshevsky, Andre; Barak, Bavat; Granot, Er'el; Sternklar, Shmuel

    2013-10-01

    The dependence of the transition between the ballistic and the diffusive regimes of turbid media on the experimental solid angle of the detection system is analyzed theoretically and experimentally. A simple model is developed which shows the significance of experimental conditions on the location of the ballistic-diffusive transition. It is demonstrated that decreasing the solid angle expands the ballistic regime; however, this benefit is bounded by the initial Gaussian beam diffraction. In addition, choosing the appropriate wavelength according to the model's principles provides another means of expanding the ballistic regime. Consequently, by optimizing the experimental conditions, it should be possible to extract the ballistic image of a tissue with a thickness of 1 cm.

  9. Diffusive dynamics during the high-to-low density transition in amorphous ice

    Science.gov (United States)

    Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix; Sprung, Michael; Mariedahl, Daniel; Sellberg, Jonas A.; Pathak, Harshad; Späh, Alexander; Cavalca, Filippo; Schlesinger, Daniel; Ricci, Alessandro; Jain, Avni; Massani, Bernhard; Aubree, Flora; Benmore, Chris J.; Loerting, Thomas; Grübel, Gerhard; Pettersson, Lars G. M.; Nilsson, Anders

    2017-08-01

    Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distribution function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. The diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid-liquid transition in the ultraviscous regime.

  10. Complex Nonlinearity Chaos, Phase Transitions, Topology Change and Path Integrals

    CERN Document Server

    Ivancevic, Vladimir G

    2008-01-01

    Complex Nonlinearity: Chaos, Phase Transitions, Topology Change and Path Integrals is a book about prediction & control of general nonlinear and chaotic dynamics of high-dimensional complex systems of various physical and non-physical nature and their underpinning geometro-topological change. The book starts with a textbook-like expose on nonlinear dynamics, attractors and chaos, both temporal and spatio-temporal, including modern techniques of chaos–control. Chapter 2 turns to the edge of chaos, in the form of phase transitions (equilibrium and non-equilibrium, oscillatory, fractal and noise-induced), as well as the related field of synergetics. While the natural stage for linear dynamics comprises of flat, Euclidean geometry (with the corresponding calculation tools from linear algebra and analysis), the natural stage for nonlinear dynamics is curved, Riemannian geometry (with the corresponding tools from nonlinear, tensor algebra and analysis). The extreme nonlinearity – chaos – corresponds to th...

  11. Migration mechanisms and diffusion barriers of vacancies in Ga2O3

    Science.gov (United States)

    Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

    2017-06-01

    We employ the nudged elastic band and the dimer methods within the standard density functional theory (DFT) formalism to study the migration of the oxygen and gallium vacancies in the monoclinic structure of β -Ga2O3 . We identify all the first nearest neighbor paths and calculate the migration barriers for the diffusion of the oxygen and gallium vacancies. We also identify the metastable sites of the gallium vacancies which are critical for the diffusion of the gallium atoms. The migration barriers for the diffusion of the gallium vacancies are lower than the migration barriers for oxygen vacancies by 1 eV on average, suggesting that the gallium vacancies are mobile at lower temperatures. Using the calculated migration barriers we estimate the annealing temperature of these defects within the harmonic transition state theory formalism, finding excellent agreement with the observed experimental annealing temperatures. Finally, we suggest the existence of percolation paths which enable the migration of the species without utilizing all the migration paths of the crystal.

  12. Diffusion-induced periodic transition between oscillatory modes in amplitude-modulated patterns

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Xiaodong; He, Yuxiu; Wang, Shaorong; Gao, Qingyu, E-mail: gaoqy@cumt.edu.cn [College of Chemical Engineering, China University of Mining and Technology, Xuzhou 221008 (China); Epstein, Irving R., E-mail: epstein@brandeis.edu [Department of Chemistry and Volen Center for Complex Systems, MS 015, Brandeis University, Waltham, Massachusetts 02454-9110 (United States); Wang, Qun [School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China)

    2014-06-15

    We study amplitude-modulated waves, e.g., wave packets in one dimension, overtarget spirals and superspirals in two dimensions, under mixed-mode oscillatory conditions in a three-variable reaction-diffusion model. New transition zones, not seen in the homogeneous system, are found, in which periodic transitions occur between local 1{sup N−1} and 1{sup N} oscillations. Amplitude-modulated complex patterns result from periodic transition between (N − 1)-armed and N-armed waves. Spatial recurrence rates provide a useful guide to the stability of these modulated patterns.

  13. Diffusion effects on the line intensities of He I and He II in the solar transition region

    International Nuclear Information System (INIS)

    Shine, R.; Gerola, H.; Linsky, J.L.

    1975-01-01

    A heuristic treatment of diffusion in the solar chromosphere-corona transition region is developed. Diffusion becomes increasingly important with steeper temperature gradients, in active and quiet regions relative to coronal holes, and with increasing excitation potential. Numerical calculations are made for the resonance lines of He i and He ii and show that diffusion can enhance these lines. Thus the helium lines may appear relatively weak in coronal holes due to a weakening of the enhancement mechanism. Most transition region lines will be less affected by diffusion than He i or He ii

  14. Dynamic phase transition in diffusion-limited reactions

    International Nuclear Information System (INIS)

    Tauber, U.C.

    2002-01-01

    Many non-equilibrium systems display dynamic phase transitions from active to absorbing states, where fluctuations cease entirely. Based on a field theory representation of the master equation, the critical behavior can be analyzed by means of the renormalization group. The resulting universality classes for single-species systems are reviewed here. Generically, the critical exponents are those of directed percolation (Reggeon field theory), with critical dimension d c = 4. Yet local particle number parity conservation in even-offspring branching and annihilating random walks implies an inactive phase (emerging below d c = 4/3) that is characterized by the power laws of the pair annihilation reaction, and leads to different critical exponents at the transition. For local processes without memory, the pair contact process with diffusion represents the only other non-trivial universality class. The consistent treatment of restricted site occupations and quenched random reaction rates are important open issues (Author)

  15. Survey of Retired Military Pharmacist's Transition to a Civilian Pharmacy Career Path.

    Science.gov (United States)

    Bennett, David; Wellman, Greg; Mahmood, Maysaa; Freye, Ryan; Remund, Daniel; Samples, Phil L

    2015-12-01

    To explore variables relevant to transition to civilian pharmacy career path for retiring military pharmacists. A cross-sectional survey was designed to collect information from retired military pharmacists including demographics, military service information, postretirement employment and perceptions of transition, satisfaction, level of responsibility, work environment, rewards (level of financial compensation, opportunities for professional development and career advancement, health benefits), and level of supervisory support. The questionnaire also included additional items asking about their perception of their military experience, transition to civilian work and the impact the military career had on their personal and family life. Respondents included 140 retired pharmacists from the U.S. Army, Navy, Air Force, or Coast Guard. Factors found to be significant predictors of transition to civilian career included: bureaucracy in current job, time elapsed since retirement, extent to which an individual misses military structure and chain of command, access to military facilities and Veterans Administration benefits, and reporting little or no stress in committed long-term personal relationship while in the military. Findings suggest that the majority of retired military pharmacists perceived the transition to civilian professional sector was about what they expected or easier than expected. Reprint & Copyright © 2015 Association of Military Surgeons of the U.S.

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

    NARCIS (Netherlands)

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

    2007-01-01

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

  17. Diffusion-weighted magnetic resonance imaging in the prostate transition zone: histopathological validation using magnetic resonance-guided biopsy specimens

    NARCIS (Netherlands)

    Hoeks, C.M.A.; Vos, E.K.; Bomers, J.G.R.; Barentsz, J.O.; Kaa, C.A. van de; Scheenen, T.W.J.

    2013-01-01

    OBJECTIVES: The objective of this study was to evaluate the apparent diffusion coefficient (ADC) of diffusion-weighted magnetic resonance (MR) imaging for the differentiation of transition zone cancer from non-cancerous transition zone with and without prostatitis and for the differentiation of

  18. Market transition or path dependency? Changing effects of income determinants in the Czech Republic, Hungary, Poland, Russia, and Slovakia, 1991–2002

    NARCIS (Netherlands)

    Verhoeven, Willem-Jan; Dessens, Jos; Jansen, Wim

    2008-01-01

    A major issue in the market transition debate on transitional societies is the extent to which changing economic institutions are responsible for the changing stratification order in post-Communist societies, as assumed by the Market Transition Theory (MTT). Advocates of path dependent

  19. Soft Energy Paths Revisited: Politics and Practice in Energy Technology Transitions

    Directory of Open Access Journals (Sweden)

    Chelsea Schelly

    2016-10-01

    Full Text Available This paper argues that current efforts to study and advocate for a change in energy technologies to reduce their climate and other environmental impacts often ignore the political, social, and bodily implications of energy technology choices. Framing renewable energy technologies exclusively in terms of their environmental benefits dismisses important questions about how energy infrastructures can be designed to correspond to democratic forms of socio-politics, forms of social organization that involve independence in terms of meeting energy needs, resilience in terms of adapting to change, participatory decision making and control, equitable distribution of knowledge and efficacy, and just distribution of ownership. Recognizing technological choices as political choices brings explicit attention to the kinds of socio-political restructuring that could be precipitated through a renewable energy technology transition. This paper argues that research on energy transitions should consider the political implications of technological choices, not just the environmental consequences. Further, emerging scholarship on energy practices suggests that social habits of energy usage are themselves political, in that they correspond to and reinforce particular arrangements of power. Acknowledging the embedded politics of technology, as the decades’ old concept of soft path technologies encourages, and integrating insights on the politics of technology with insights on technological practices, can improve future research on energy policy and public perceptions of energy systems. This paper extends insights regarding the socio-political implications of energy paths to consider how understandings of energy technologies as constellations of embedded bodily practices can help further develop our understanding of the consequences of energy technologies, consequences that move beyond environmental implications to the very habits and behaviors of patterned energy

  20. Characteristics of micro transfer paths and diffusion phenomena in the matrix of deep crystalline rock

    International Nuclear Information System (INIS)

    Ishibashi, Masayuki; Sasao, Eiji; Hama, Katsuhiro

    2016-01-01

    Matrix diffusion is one of the important phenomena for evaluating the safety of the geological disposal of high level waste because it has an effect of retarding mass transport in crystalline rocks. Previous studies indicated that the altered granitic rocks have high retardation functions due to the micropore formation associated with hydrothermal alteration; however, there has not been enough knowledge on the matrix diffusion in weakly unaltered rocks (macroscopically unaltered rocks). Since the macroscopically altered granitic rocks in Japan are likely to be affected by deuteric alteration due to hydrothermal flu resulting from crystallization of granitic magma, it is important to understand the effect of deuteric alteration on the matrix diffusion. Therefore, detailed observations were carried out to clarify the effects of deuteric alteration focused on the macroscopically unaltered granite sampled from 300 m and 500 m below ground levels at the Mizunami Underground Research Laboratory, central Japan. The results provide that the micropores are selectively formed in plagioclases due to deuteric alteration and they have the potential of acting as matrix diffusion paths. This is indicating the possibility that deuteric alteration can retard the mass transport in crystalline rocks in Japan. That plays a significant role in enforcing the barrier function of crystalline rocks. (author)

  1. Mixed-order phase transition in a minimal, diffusion-based spin model.

    Science.gov (United States)

    Fronczak, Agata; Fronczak, Piotr

    2016-07-01

    In this paper we exactly solve, within the grand canonical ensemble, a minimal spin model with the hybrid phase transition. We call the model diffusion based because its Hamiltonian can be recovered from a simple dynamic procedure, which can be seen as an equilibrium statistical mechanics representation of a biased random walk. We outline the derivation of the phase diagram of the model, in which the triple point has the hallmarks of the hybrid transition: discontinuity in the average magnetization and algebraically diverging susceptibilities. At this point, two second-order transition curves meet in equilibrium with the first-order curve, resulting in a prototypical mixed-order behavior.

  2. A Comparison of Energy Transition Governance in Germany, The Netherlands and the United Kingdom

    OpenAIRE

    Laes, Erik; Gorissen, Leen; Nevens, Frank

    2014-01-01

    This paper reviews and analyzes the challenges of energy transition governance towards a low-carbon society as a political achievement. The main research question is how specific “transition governance approaches” (as advocated by transition theory) can be embedded/anchored in the policy-making logics and practices. We analyze three country cases, known for their path-breaking efforts in the area: Germany (due to its pioneering role in the development and diffusion of renewable energy technol...

  3. Integral transforms of the quantum mechanical path integral: Hit function and path-averaged potential

    Science.gov (United States)

    Edwards, James P.; Gerber, Urs; Schubert, Christian; Trejo, Maria Anabel; Weber, Axel

    2018-04-01

    We introduce two integral transforms of the quantum mechanical transition kernel that represent physical information about the path integral. These transforms can be interpreted as probability distributions on particle trajectories measuring respectively the relative contribution to the path integral from paths crossing a given spatial point (the hit function) and the likelihood of values of the line integral of the potential along a path in the ensemble (the path-averaged potential).

  4. Establishing the kinetics of ballistic-to-diffusive transition using directional statistics

    Science.gov (United States)

    Liu, Pai; Heinson, William R.; Sumlin, Benjamin J.; Shen, Kuan-Yu; Chakrabarty, Rajan K.

    2018-04-01

    We establish the kinetics of ballistic-to-diffusive (BD) transition observed in two-dimensional random walk using directional statistics. Directional correlation is parameterized using the walker's turning angle distribution, which follows the commonly adopted wrapped Cauchy distribution (WCD) function. During the BD transition, the concentration factor (ρ) governing the WCD shape is observed to decrease from its initial value. We next analytically derive the relationship between effective ρ and time, which essentially quantifies the BD transition rate. The prediction of our kinetic expression agrees well with the empirical datasets obtained from correlated random walk simulation. We further connect our formulation with the conventionally used scaling relationship between the walker's mean-square displacement and time.

  5. Structural and diffusion effects in the Dutch fertility transition, 1870-1940

    Directory of Open Access Journals (Sweden)

    Hilde Bras

    2014-01-01

    Full Text Available Background: Ever since the Princeton European Fertility Project, structural and diffusion effects on fertility behavior have been juxtaposed. However, we still hardly know what the relative effects were of shifting socio-economic conditions and shifts in sociability in explaining the historical fertility decline. Objective: To what extent and how did structural and diffusion effects play a role in the adoption of fertility control in the Dutch historical fertility transition? Methods: A national data set was used with more than 3,000 maternity histories of married Dutch women aged 15-50, whose reproductive careers took place between 1870 and 1940. Apart from husbands' occupations, characteristics of the set of couples' marriage witnesses were included to measure their social networks. Cox regression analyses of age at last birth and negative binomial regressions of net family size were conducted. Results: Results indicate that unskilled laborers and farm laborers were laggards in the practice of fertility control during the Dutch fertility transition. Besides SES differentials, differences in couples' social networks were important in explaining fertility behavior. Those who had networks consisting of lateral kin, age peers, and people of urban background stopped childbearing earlier and had smaller families than other couples did. Particularly the presence of lateral kin of the bride and of female witnesses was strongly associated with smaller family size. Conclusions: The evidence lends support for so-called "blended diffusion models" and suggests that the fertility transition must be understood as much from the viewpoint of changed cost-benefit calculations related to structural changes, as from shifting patterns of sociability associated with the decline of patriarchy and the increasing lateralization and age homophily of people's social networks.

  6. First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0 0 0 1) surfaces

    International Nuclear Information System (INIS)

    Wang, Zhiwen; Guo, Xinjun; Wu, Mingyi; Sun, Qiang; Jia, Yu

    2014-01-01

    First-principles calculations within the density functional theory (DFT) have been carried out to study hydrogen molecules dissociation and diffusion on clean and transition metals (TMs) doped Mg(0 0 0 1) surfaces following Pozzo et al. work. Firstly, the stability of Mg(0 0 0 1) surface doped with transition metals atom has been studied. The results showed that transition metals on the left of the table tend to substitute Mg in the second layer, while the other transition metals prefer to substitute Mg in the first layer. Secondly, we studied hydrogen molecules dissociation and diffusion on clean and Mg(0 0 0 1) surfaces which the transition metal atoms substituted both in the first layer and second layer. When transition metal atoms substitute in the first layer, the results agree with the Pozzo et al. result; when transition metal atoms substitute in the second layer, the results showed that the transition metals on the left of the periodic table impact on the dissociation barriers is less. However, for the transition metals (Mn, Fe, Co, Ni) on the right, there is a great impact on the barriers. The transition metals doped surfaces bind the dissociated H atoms loosely, making them easily diffused. The results further reveal that the Fe dopant on the Mg surface is the best choice for H 2 dissociation and hydrogen storage.

  7. Critical behavior in reaction-diffusion systems exhibiting absorbing phase transition

    CERN Document Server

    Ódor, G

    2003-01-01

    Phase transitions of reaction-diffusion systems with site occupation restriction and with particle creation that requires n>1 parents and where explicit diffusion of single particles (A) exists are reviewed. Arguments based on mean-field approximation and simulations are given which support novel kind of non-equilibrium criticality. These are in contradiction with the implications of a suggested phenomenological, multiplicative noise Langevin equation approach and with some of recent numerical analysis. Simulation results for the one and two dimensional binary spreading 2A -> 4A, 4A -> 2A model display a new type of mean-field criticality characterized by alpha=1/3 and beta=1/2 critical exponents suggested in cond-mat/0210615.

  8. Energy barrier of bcc-fcc phase transition via the Bain path in Yukawa system

    Science.gov (United States)

    Kiyokawa, Shuji

    2018-05-01

    In the Yukawa system with the dimensionless screening parameter κ>1.5 , when bcc-fcc transition occurs via Bain path, we show that spontaneous transitions do not occur even if the system temperature reaches the transition point of bcc-fcc because it is necessary to increase once the free energy in the process of transition from bcc to fcc through Bain deformation. Here, we refer the temporary increment of the free energy during Bain deformation as Bain barrier. Since there are the Bain barriers at the transitions between bcc and fcc phases, these phases may coexist as metastable state in the wide region (not a coexistence line) of κ and the coupling constant Γ. We study the excess energy of the system and the free energy difference between bcc and fcc phases by the Monte Carlo method, where the simulation box is divided into a large number of elements with small volume and a particle in the box is restricted be placed in one of these elements. By this method, we can tabulate the values of the interparticle potential and can calculate the internal energy fast and precisely.

  9. Unbounded autocatalytic growth on diffusive substrate: The extinction transition

    International Nuclear Information System (INIS)

    Moalem, Sasi; Shnerb, Nadav M.

    2007-01-01

    The effect of diffusively correlated spatial fluctuations on the proliferation-extinction transition of autocatalytic agents is investigated numerically. Reactants adaptation to spatio-temporal active regions is shown to lead to proliferation even if the mean field rate equations predict extinction, in agreement with previous theoretical predictions. While in the proliferation phase the system admits a typical time scale that dictates the exponential growth, the extinction times distribution obeys a power law at the parameter region considered

  10. The impulse cutoff an entropy functional measure on trajectories of Markov diffusion process integrating in information path functional

    OpenAIRE

    Lerner, Vladimir S.

    2012-01-01

    The impulses, cutting entropy functional (EF) measure on trajectories Markov diffusion process, integrate information path functional (IPF) composing discrete information Bits extracted from observing random process. Each cut brings memory of the cutting entropy, which provides both reduction of the process entropy and discrete unit of the cutting entropy a Bit. Consequently, information is memorized entropy cutting in random observations which process interactions. The origin of information ...

  11. Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

    International Nuclear Information System (INIS)

    Nedialkova, Lilia V.; Amat, Miguel A.; Kevrekidis, Ioannis G.; Hummer, Gerhard

    2014-01-01

    Using the helix-coil transitions of alanine pentapeptide as an illustrative example, we demonstrate the use of diffusion maps in the analysis of molecular dynamics simulation trajectories. Diffusion maps and other nonlinear data-mining techniques provide powerful tools to visualize the distribution of structures in conformation space. The resulting low-dimensional representations help in partitioning conformation space, and in constructing Markov state models that capture the conformational dynamics. In an initial step, we use diffusion maps to reduce the dimensionality of the conformational dynamics of Ala5. The resulting pretreated data are then used in a clustering step. The identified clusters show excellent overlap with clusters obtained previously by using the backbone dihedral angles as input, with small—but nontrivial—differences reflecting torsional degrees of freedom ignored in the earlier approach. We then construct a Markov state model describing the conformational dynamics in terms of a discrete-time random walk between the clusters. We show that by combining fuzzy C-means clustering with a transition-based assignment of states, we can construct robust Markov state models. This state-assignment procedure suppresses short-time memory effects that result from the non-Markovianity of the dynamics projected onto the space of clusters. In a comparison with previous work, we demonstrate how manifold learning techniques may complement and enhance informed intuition commonly used to construct reduced descriptions of the dynamics in molecular conformation space

  12. Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

    Energy Technology Data Exchange (ETDEWEB)

    Nedialkova, Lilia V.; Amat, Miguel A. [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Kevrekidis, Ioannis G., E-mail: yannis@princeton.edu, E-mail: gerhard.hummer@biophys.mpg.de [Department of Chemical and Biological Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544 (United States); Hummer, Gerhard, E-mail: yannis@princeton.edu, E-mail: gerhard.hummer@biophys.mpg.de [Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Str. 3, 60438 Frankfurt am Main (Germany)

    2014-09-21

    Using the helix-coil transitions of alanine pentapeptide as an illustrative example, we demonstrate the use of diffusion maps in the analysis of molecular dynamics simulation trajectories. Diffusion maps and other nonlinear data-mining techniques provide powerful tools to visualize the distribution of structures in conformation space. The resulting low-dimensional representations help in partitioning conformation space, and in constructing Markov state models that capture the conformational dynamics. In an initial step, we use diffusion maps to reduce the dimensionality of the conformational dynamics of Ala5. The resulting pretreated data are then used in a clustering step. The identified clusters show excellent overlap with clusters obtained previously by using the backbone dihedral angles as input, with small—but nontrivial—differences reflecting torsional degrees of freedom ignored in the earlier approach. We then construct a Markov state model describing the conformational dynamics in terms of a discrete-time random walk between the clusters. We show that by combining fuzzy C-means clustering with a transition-based assignment of states, we can construct robust Markov state models. This state-assignment procedure suppresses short-time memory effects that result from the non-Markovianity of the dynamics projected onto the space of clusters. In a comparison with previous work, we demonstrate how manifold learning techniques may complement and enhance informed intuition commonly used to construct reduced descriptions of the dynamics in molecular conformation space.

  13. Characterization of Transition Metal Carbide Layers Synthesized by Thermo-reactive Diffusion Processes

    DEFF Research Database (Denmark)

    Laursen, Mads Brink; Fernandes, Frederico Augusto Pires; Christiansen, Thomas Lundin

    2015-01-01

    . In this study halide-activated pack cementation techniques were used on tool steel Vanadis 6 and martensitic stainless steel AISI 420 in order to produce hard layers of titanium carbide (TiC), vanadium carbide (V8C7) and chromium carbides (Cr23C6 and Cr7C3). Surface layers were characterized by scanning......Hard wear resistant surface layers of transition metal carbides can be produced by thermo-reactive diffusion processes where interstitial elements from a steel substrate together with external sources of transition metals (Ti, V, Cr etc.) form hard carbide and/or nitride layers at the steel surface...... electron microscopy, X-ray diffraction and Vickers hardness testing. The study shows that porosityfree, homogenous and very hard surface layers can be produced by thermo-reactive diffusion processes. The carbon availability of the substrate influences thickness of obtained layers, as Vanadis 6 tool steel...

  14. Behaviors and transitions along the path to magnetostrophic convection

    Science.gov (United States)

    Grannan, A. M.; Vogt, T.; Horn, S.; Hawkins, E. K.; Aggarwal, A.; Aurnou, J. M.

    2017-12-01

    The generation of magnetic fields in planetary and stellar interiors are believed to be controlled primarily by turbulent convection constrained by Coriolis and Lorentz forces in their electrically conducting fluid layers. Yet relatively few laboratory experiments are capable of investigating the different regimes of turbulent magnetohydrodynamic convection. In this work, we perform one laboratory experiment in a cylinder at a fixed heat flux using the liquid metal gallium in order to investigate, sequentially: Rayleigh-Bènard convection without any imposed constraints, magnetoconvection with a Lorentz constraint imposed by vertical magnetic field, rotating convection with a Coriolis constraint imposed by rotation, and finally the magnetostrophic convective regime where both Coriolis and Lorentz are imposed and equal. Using an array of internal and external temperature probes, we show that each regime along the path to magnetostrophic convection is unique. The behaviors and transitions in the dominant modes of convection as well as their fundamental frequencies and wavenumbers are investigated.

  15. Diffusion of 51Cr along high-diffusivity paths in Ni-Fe alloys

    International Nuclear Information System (INIS)

    Cermak, J.

    1990-01-01

    Penetration profiles of 51 Cr in polycrystalline alloys Ni-xFe (x = 0, 20, 40, and 60 wt.% Fe) after diffusion anneals at temperatures between 693 and 1473 K are studied. Sectioning of diffusion zones of samples annealed above 858 K is carried out by grinding, at lower temperatures by DC glow discharge sputtering. The concentration of 51 Cr in depth x is assumed to be proportional to relative radioactivity of individual sections. With help of volume and pipe self-diffusion data taken from literature, the temperature dependence of product P = δD g (δ and D g are grain boundary width and grain boundary diffusion coefficient, respectively) is obtained: P = (2.68 - 0.88 +1.3 ) x 10 -11 exp [-(221.3 ± 3.0) kJ/mol/RT]m 3 /s. This result agrees well with the previous measurements of 51 Cr diffusivity in Fe-18 Cr-12 Ni and Fe-21 Cr-31 Ni. It indicates that the mean chemical composition of Fe-Cr-Ni ternary alloys is not a dominant factor affecting the grain boundary diffusivity of Cr in these alloys. (author)

  16. Energy Transition and Barriers on the Path to its Introduction

    Directory of Open Access Journals (Sweden)

    Tomislav Tkalec

    2015-12-01

    Full Text Available Energy transition is a concept originating from the necessity of solving environmental problems and conflicts in the energy sector. It originates from environmental tradition and advocates transition from environmentally and socially controversial sources of energy to renewables. That also means a shift from large centralized production units (mainly based on fossil and nuclear energy to smaller, dispersed ones. This decentralization process inherently leads to a democratization of the electricity sector, as large energy companies are losing their power and position in the energy policy arena, as more and more smaller actors emerge. However, when trying to change the electricity system, many obstacles arise – from the economics, old energy paradigm, path dependence, inertia of electricity system, power relations between actors, institutional lock-in, to perceptions and values of the dominant players. All barriers are reflected in the energy policy arena, dominated mainly by large energy companies, reluctant to accept changes. Demands for a change come from non-dominant actors, mainly from civil society actors and others, who are pushed to the margins of the political arena. Therefore, decision-makers should recognize their role, change institutional structure of the energy policy arena, and open it to various actors that can add new qualities to decision-making processes and outputs.

  17. From continuous to discontinuous transitions in social diffusion

    Science.gov (United States)

    Tuzón, Paula; Fernández-Gracia, Juan; Eguíluz, Víctor M.

    2018-03-01

    Models of social diffusion reflect processes of how new products, ideas or behaviors are adopted in a population. These models typically lead to a continuous or a discontinuous phase transition of the number of adopters as a function of a control parameter. We explore a simple model of social adoption where the agents can be in two states, either adopters or non-adopters, and can switch between these two states interacting with other agents through a network. The probability of an agent to switch from non-adopter to adopter depends on the number of adopters in her network neighborhood, the adoption threshold T and the adoption coefficient a, two parameters defining a Hill function. In contrast the transition from adopter to non-adopter is spontaneous at a certain rate μ. In a mean-field approach, we derive the governing ordinary differential equations and show that the nature of the transition between the global non-adoption and global adoption regimes depends mostly on the balance between the probability to adopt with one and two adopters. The transition changes from continuous, via a transcritical bifurcation, to discontinuous, via a combination of a saddle-node and a transcritical bifurcation, through a supercritical pitchfork bifurcation. We characterize the full parameter space. Finally, we compare our analytical results with Montecarlo simulations on annealed and quenched degree regular networks, showing a better agreement for the annealed case. Our results show how a simple model is able to capture two seemingly very different types of transitions, i.e., continuous and discontinuous and thus unifies underlying dynamics for different systems. Furthermore the form of the adoption probability used here is based on empirical measurements.

  18. Identifiability analysis of rotational diffusion tensor and electronic transition moments measured in time-resolved fluorescence depolarization experiment

    International Nuclear Information System (INIS)

    Szubiakowski, Jacek P.

    2014-01-01

    The subject of this paper is studies of the deterministic identifiability of molecular parameters, such as rotational diffusion tensor components and orientation of electronic transition moments, resulting from the time-resolved fluorescence anisotropy experiment. In the most general case considered, a pair of perpendicularly polarized emissions enables the unique determination of all the rotational diffusion tensor's principal components. The influence of the tensor's symmetry and the associated degeneration of its eigenvalues on the identifiability of the electronic transitions moments is systematically investigated. The analysis reveals that independently of the rotational diffusion tensor's symmetry, the transition moments involved in photoselection and emission processes cannot be uniquely identified without a priori information about their mutual orientation or their orientation with respect to the principal axes of the tensor. Moreover, it is shown that increasing the symmetry of the rotational diffusion tensor deteriorates the degree of the transition moments identifiability. To obtain these results analytically, a novel approach to solve bilinear system of equations for Markov parameters is applied. The effect of the additional information, obtained from fluorescence measurements for different molecular mobilities, to improve the identifiability at various levels of analysis is shown. The effectiveness and reliability of the target analysis method for experimental determination of the molecular parameters is also discussed

  19. Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores

    International Nuclear Information System (INIS)

    Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.

    2017-01-01

    In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion, while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.

  20. Path integral solution of the Dirichlet problem

    International Nuclear Information System (INIS)

    LaChapelle, J.

    1997-01-01

    A scheme for functional integration developed by Cartier/DeWitt-Morette is first reviewed and then employed to construct the path integral representation for the solution of the Dirichlet problem in terms of first exit time. The path integral solution is then applied to calculate the fixed-energy point-to-point transition amplitude both in configuration and phase space. The path integral solution can also be derived using physical principles based on Feynman close-quote s original reasoning. We check that the Fourier transform in energy of the fixed-energy point-to-point transition amplitude gives the well known time-dependent transition amplitude, and calculate the WKB approximation. copyright 1997 Academic Press, Inc

  1. C+/CO Transitions in the Diffuse ISM: Transitional Cloud Sample from the GOT C+ Survey of [CII] in the inner Galaxy at l = -30deg to 30deg

    Science.gov (United States)

    Velusamy, T.; Pineda, J. L.; Langer, W. D.; Willacy, K.; Goldsmith, P. F.

    2011-05-01

    Our knowledge of interstellar gas has been limited primarily to the diffuse atomic phase traced by HI and the well-shielded molecular phase traced by CO. Recently, using the first results of the Herschel Key Project GOT C+, a HIFI C+ survey of the Galactic plane, Velusamy, Langer, Pineda et al. (A&A 521, L18, 2010) have shown that in the diffuse interstellar transition clouds a significant fraction of the carbon exists primarily as C^+ with little C^0 and CO in a warm 'dark gas' layer in which hydrogen is mostly H_2 with little atomic H, surrounding a modest 12CO-emitting core. The [CII] fine structure transition, at 1.9 THz (158 μm) is the best tracer of this component of the interstellar medium, which is critical to our understanding of the atomic to molecular cloud transitions. The Herschel Key Project GOT C+ is designed to study such clouds by observing with HIFI the [CII] line emission along 500 lines of sight (LOSs) throughout the Galactic disk. Here we present the identification and chemical status of a few hundred diffuse and transition clouds traced by [CII], along with auxiliary HI and CO data covering ~100 LOSs in the inner Galaxy between l= -30° and 30°. We identify transition clouds as [CII] components that are characterized by the presence of both HI and 12CO, but no 13CO emission. The intensities, I(CII) and I(HI), are used as measures of the visual extinction, AV, in the cloud up to the C^+/C^0/CO transition layer and a comparison with I(12CO) yields a more complete H_2 molecular inventory. Our results show that [CII] emission is an excellent tool to study transition clouds and their carbon chemistry in the ISM, in particular as a unique tracer of molecular H_2, which is not easily observed by other means. The large sample presented here will serve as a resource to study the chemical and physical status of diffuse transition clouds in a wide range of Galactic environments and constrain the physical parameters such as the FUV intensity and cosmic

  2. Innovation-diffusion: a geographical study of the transition of family limitation practice in Taiwan.

    Science.gov (United States)

    Ting, T Y

    1984-09-01

    This paper uses map analysis to study the transition of family limitation practice in Taiwan between 1961-80. The innovation-diffusion perspective emphasizes that birth control, particularly contraception, is a recent innovation and is essentially new in human culture. The innovation-diffusion theory assumes that the decline of fertility began in a setting where there was no, or at most very limited, previous practice of birth control. The theory emphasizes the importance of the spread of information. It also assumes that innovation starts in metropolitan centers, diffuses to other urban places with some delay, and penetrates to rural areas still later. Innovation behavior also diffuses from 1 area to another which is culturally and linguistically similar. Although there was some urban to rural diffusion from the Taiwan family planning program, the government supported program provided services more evenly between urban and rural areas, thus somewhat limiting the diffusion effect from the program. For the diffusion of family practice in Taiwan, it is expected that the availability of of information about and means of family limitation practice may effect the rate of the increase of small m values -- an index of family limitation -- in an area. The case study of Pingtung county shows that the demand-side diffusion from urban to rural areas was important in the earlier decade of the transition of family plimitation practice, but distance from urban center was less important as practice became more uniform through diffusion. Ethnicity, whether or not the township was dominated by Hakka or Fukienese, also seems to have played an important role in determining the pace at which the local residents adopted family practice limitation. Hakka townships seem to have adopted family limitation practice more slowly than Fukienese townships about the same distance from the urban center. The map analysis of Pingtung county provides descriptive evidence to support the diffusion of

  3. Production of Transitional Diffused Layers by Electrospark Coating

    Science.gov (United States)

    Smolentsev, Vladislav P.; Boldyrev, Alexander I.; Smolentsev, Evgeniy V.; Boldyrev, Alexander A.; Mozgalin, Vladislav L.

    2018-03-01

    The article presents a new method for production of diffused transitional layers with nano- and microthickness by local removal of nanofilms on aluminum alloys. This allows procuring of high-quality coatings on fusible alloys (for example, on aluminum ones) by materials, the melting point of which is 2-3 times higher than that of the basis (for example, of cast iron). This permits imparting new useful properties to workpieces made from light alloys with decent values for electrochemical working. The authors show that application of coatings provides minimum heating of workpieces. This enables the regulation in temperature condition of operating environment and permits efficiency improving during the process of electrochemical working by means of higher density current supply.

  4. Interpretation of changes in diffusive and non-diffusive transport in the edge plasma during pedestal buildup following a low-high transition in DIII-D

    Energy Technology Data Exchange (ETDEWEB)

    Stacey, W. M.; Sayer, M.-H.; Floyd, J.-P. [Georgia Tech, Atlanta, Georgia 30332 (United States); Groebner, R. J. [General Atomics, San Diego, California 92186 (United States)

    2013-01-15

    The evolution of diffusive and non-diffusive transport during pedestal buildup following a low-high (L-H) transition has been interpreted from a particle-momentum-energy balance analysis of the measured density, temperature, and rotation velocity profiles in the plasma edge (0.82<{rho}<1.0) of a DIII-D [Luxon, Nucl. Fusion 42, 614 (2002)] discharge. In the discharge examined, there was an edge-localized-mode-free period of more than 600 ms following the L-H transition, and the majority of edge pedestal development occurred within the first 100 ms following the L-H transition. There appears to be a spatio-temporal correlation among the measured toroidal and poloidal rotation, the formation of a negative well in the measured radial electric field, the creation of a large inward particle pinch, the calculated intrinsic rotation due to ion orbit loss, and the measured formation of steep gradients in density and temperature in the outer region ({rho}>0.95) of the edge pedestal.

  5. Roadmap for import of sustainable biomass. Elaboration of transition path 2. Realisation of the Biomass Import Chain

    International Nuclear Information System (INIS)

    Faaij, A.

    2006-12-01

    The main objective of the activities described in this document is to formulate a transition path for realizing sustainable biomass import chains. The following elements are crucial in this process: definition of required activities (research, demonstration, technology development), as well as a description of main uncertainties and barriers; setting up a time path and assessing costs (government investments and market investments); and engaging the main actors in the Netherlands, making an inventory of the current positions and motivation to contribute to the realization of sustainable biomass import chains. This document sketches a road map for the development of sustainable biomass import capacity in time, especially from a national point of view. [mk] [nl

  6. Path-dependent functions

    International Nuclear Information System (INIS)

    Khrapko, R.I.

    1985-01-01

    A uniform description of various path-dependent functions is presented with the help of expansion of the type of the Taylor series. So called ''path-integrals'' and ''path-tensor'' are introduced which are systems of many-component quantities whose values are defined for arbitrary paths in coordinated region of space in such a way that they contain a complete information on the path. These constructions are considered as elementary path-dependent functions and are used instead of power monomials in the usual Taylor series. Coefficients of such an expansion are interpreted as partial derivatives dependent on the order of the differentiations or else as nonstandard cavariant derivatives called two-point derivatives. Some examples of pathdependent functions are presented.Space curvature tensor is considered whose geometrica properties are determined by the (non-transitive) translator of parallel transport of a general type. Covariant operation leading to the ''extension'' of tensor fiels is pointed out

  7. A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

    Science.gov (United States)

    Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

    2018-05-01

    The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

  8. Study by neutron diffusion of local order liquid sulfur around the polymerization transition

    International Nuclear Information System (INIS)

    Descotes, L.

    1994-05-01

    We studied the liquid sulfur according to the temperature. The sulfur is one of the most complicated elementary liquid. We experimented the neutron diffusion by the powder orthorhombic sulfur. The complexity at the polymerization transition are only accompanied by weak local structural transfer. 231 refs., 48 figs., 8 tabs., 3 annexes

  9. Predicting the Diffusion of Improved Pastures in Uruguay

    OpenAIRE

    Lovell S. Jarvis

    1981-01-01

    Research suggests the logistic curve is the characteristic diffusion path for new technologies. Econometric analysis of fertilized grass-legume pastures in Uruguay indicated that their diffusion during the first years following introduction also followed a logistic path. Some departure from a simple logistic shape was explained by including beef and fertilizer prices within the diffusion framework. Both the rate and limit of diffusion were positively related to changes in the technology's pro...

  10. Study by neutron diffusion of local order liquid sulfur around the polymerization transition; Etude par diffusion de neutrons de l`ordre local du soufre liquide autour de la transition de polymerisation

    Energy Technology Data Exchange (ETDEWEB)

    Descotes, L

    1994-05-01

    We studied the liquid sulfur according to the temperature. The sulfur is one of the most complicated elementary liquid. We experimented the neutron diffusion by the powder orthorhombic sulfur. The complexity at the polymerization transition are only accompanied by weak local structural transfer. 231 refs., 48 figs., 8 tabs., 3 annexes.

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

    Science.gov (United States)

    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.

  12. Double diffusivity model under stochastic forcing

    Science.gov (United States)

    Chattopadhyay, Amit K.; Aifantis, Elias C.

    2017-05-01

    The "double diffusivity" model was proposed in the late 1970s, and reworked in the early 1980s, as a continuum counterpart to existing discrete models of diffusion corresponding to high diffusivity paths, such as grain boundaries and dislocation lines. It was later rejuvenated in the 1990s to interpret experimental results on diffusion in polycrystalline and nanocrystalline specimens where grain boundaries and triple grain boundary junctions act as high diffusivity paths. Technically, the model pans out as a system of coupled Fick-type diffusion equations to represent "regular" and "high" diffusivity paths with "source terms" accounting for the mass exchange between the two paths. The model remit was extended by analogy to describe flow in porous media with double porosity, as well as to model heat conduction in media with two nonequilibrium local temperature baths, e.g., ion and electron baths. Uncoupling of the two partial differential equations leads to a higher-ordered diffusion equation, solutions of which could be obtained in terms of classical diffusion equation solutions. Similar equations could also be derived within an "internal length" gradient (ILG) mechanics formulation applied to diffusion problems, i.e., by introducing nonlocal effects, together with inertia and viscosity, in a mechanics based formulation of diffusion theory. While being remarkably successful in studies related to various aspects of transport in inhomogeneous media with deterministic microstructures and nanostructures, its implications in the presence of stochasticity have not yet been considered. This issue becomes particularly important in the case of diffusion in nanopolycrystals whose deterministic ILG-based theoretical calculations predict a relaxation time that is only about one-tenth of the actual experimentally verified time scale. This article provides the "missing link" in this estimation by adding a vital element in the ILG structure, that of stochasticity, that takes into

  13. Diffuse and constricted modes of a dc discharge in neon: Simulation of the hysteresis transition

    International Nuclear Information System (INIS)

    Shkurenkov, I. A.; Mankelevich, Yu. A.; Rakhimova, T. V.

    2008-01-01

    Results are presented from theoretical studies of high-pressure (∼100 Torr) dc discharges in neon. The diffuse and constricted discharge modes are studied using a model including the equation of balance for charged and excited particles, heat conduction equations for the neutral gas and plasma electrons, and Poisson's equation for the radial electric field at a fixed total discharge current. A specific feature of the constricted mode in the investigated range of low fields and high degrees of ionization is that the excitation and ionization rates in the center of the discharge tube and at the periphery differ by several orders of magnitude. This implies that, in the constricted mode, the region where the electron energy distribution function is Maxwellian due to electron-electron collisions may adjoin the region (beyond the constriction zone) where the high-energy part of the distribution function is depleted. The hysteresis transition between the diffuse and constricted modes is analyzed. A transition from the constricted to the diffuse mode can be regarded as a manifestation of the nonlocal character of the formation of the electron distribution function, specifically, the diffusion of high-energy electrons capable of producing gas ionization from the central (constricted) region toward the periphery. The nonlocal formation of the distribution function is described by a nonlocal kinetic equation accounting for electron-electron collisions and electron transport along the radius of the discharge tube. Since only high-energy electrons produce gas ionization, the effect of the nonlocal formation of the electron distribution function is taken into account by introducing the effective temperature of the high-energy part of the distribution function and solving the equation for the radial profile of the high-energy part of the distribution function. This approach allows one to approximately take into account the nonlocal character of the electron distribution

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

    OpenAIRE

    Meerson, Baruch; Smith, Naftali R.

    2018-01-01

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

  15. Rate Theory for Correlated Processes: Double Jumps in Adatom Diffusion

    DEFF Research Database (Denmark)

    Jacobsen, J.; Jacobsen, Karsten Wedel; Sethna, J.

    1997-01-01

    We study the rate of activated motion over multiple barriers, in particular the correlated double jump of an adatom diffusing on a missing-row reconstructed platinum (110) surface. We develop a transition path theory, showing that the activation energy is given by the minimum-energy trajectory...... which succeeds in the double jump. We explicitly calculate this trajectory within an effective-medium molecular dynamics simulation. A cusp in the acceptance region leads to a root T prefactor for the activated rate of double jumps. Theory and numerical results agree....

  16. Modeling and analysis of LiFePO4/Carbon battery considering two-phase transition during galvanostatic charging/discharging

    International Nuclear Information System (INIS)

    Li, Xueyan; Xiao, Meng; Choe, Song-Yul; Joe, Won Tae

    2015-01-01

    Highlights: • Reduced order model for LiFePO 4 particles considering two-phase transition • Model validation with experimental results of current and voltage • Analysis of two-phase transition and path dependence - Abstract: Batteries with lithium iron phosphate (LFP) cathode and carbon anode have shown various advantages over those with other chemistries, but the plateau and path dependence caused by the two-phase transition taking place during charging and discharging make it difficult to estimate the states of battery. Thus, based on electrochemical principles we propose a new reduced order model that has been validated against experimental data obtained during galvanostatic charging/discharging. The mechanism of the two-phase transition during lithiation and delithiation in LFP particles is approximated using a shrinking corewith a moving interface between the two phases and is described by modified diffusion equations that take into account multiple layers formed within LFP particles. The shrinking core model is integrated into a cell model developed previously, which is used to analyze the path dependence at different load profiles. The results show that the model is capable of representing the characteristics of the plateau and path dependence. Particularly, the available charge at a certain State of Charge (SOC) varies dependent upon paths to reach the SOC. When an initial SOC is reached by discharging, the cell can accept more charges during charging, while when an initial SOC is reached by charging, more charge will be available during discharging

  17. Zr4+ doping in Li4Ti5O12 anode for lithium-ion batteries: open Li+ diffusion paths through structural imperfection.

    Science.gov (United States)

    Kim, Jae-Geun; Park, Min-Sik; Hwang, Soo Min; Heo, Yoon-Uk; Liao, Ting; Sun, Ziqi; Park, Jong Hwan; Kim, Ki Jae; Jeong, Goojin; Kim, Young-Jun; Kim, Jung Ho; Dou, Shi Xue

    2014-05-01

    One-dimensional nanomaterials have short Li(+) diffusion paths and promising structural stability, which results in a long cycle life during Li(+) insertion and extraction processes in lithium rechargeable batteries. In this study, we fabricated one-dimensional spinel Li4Ti5O12 (LTO) nanofibers using an electrospinning technique and studied the Zr(4+) doping effect on the lattice, electronic structure, and resultant electrochemical properties of Li-ion batteries (LIBs). Accommodating a small fraction of Zr(4+) ions in the Ti(4+) sites of the LTO structure gave rise to enhanced LIB performance, which was due to structural distortion through an increase in the average lattice constant and thereby enlarged Li(+) diffusion paths rather than changes to the electronic structure. Insulating ZrO2 nanoparticles present between the LTO grains due to the low Zr(4+) solubility had a negative effect on the Li(+) extraction capacity, however. These results could provide key design elements for LTO anodes based on atomic level insights that can pave the way to an optimal protocol to achieve particular functionalities. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Impurity diffusion in transition-metal oxides

    International Nuclear Information System (INIS)

    Peterson, N.L.

    1982-06-01

    Intrinsic tracer impurity diffusion measurements in ceramic oxides have been primarily confined to CoO, NiO, and Fe 3 O 4 . Tracer impurity diffusion in these materials and TiO 2 , together with measurements of the effect of impurities on tracer diffusion (Co in NiO and Cr in CoO), are reviewed and discussed in terms of impurity-defect interactions and mechanisms of diffusion. Divalent impurities in divalent solvents seem to have a weak interaction with vacancies whereas trivalent impurities in divalent solvents strongly influence the vacancy concentrations and significantly reduce solvent jump frequencies near a trivalent impurity. Impurities with small ionic radii diffuse more slowly with a larger activation energy than impurities with larger ionic radii for all systems considered in this review. Cobalt ions (a moderate size impurity) diffuse rapidly along the open channels parallel to the c-axis in TiO 2 whereas chromium ions (a smaller-sized impurity) do not. 60 references, 11 figures

  19. Diffusion of uranium with several transition metals; Diffusion de l'uranium avec quelques metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Adda, Y [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires; Philibert, J [Institut de Recherches de la Siderurgie Francaise (IRSID), 78 - Saint-Germain-en-Laye (France)

    1958-07-01

    After a brief description of the experimental procedure, the curves representing the concentration versus the depth of penetration are presented for the various systems under study. From these curves, it is possible to derive the diffusion coefficient and the activation energy as functions of the concentration. Moreover in the multiphase region, these curves enable one to establish the equilibrium diagram. The growth kinetics of the various zones characterized by their micrographic aspect is also studied and the corresponding activation energies calculated. These activations energies are compared to the ones for the diffusion process at the same concentration. Finally in order to precise the diffusion mechanism, the Kirkendall effect is studied and the Darken intrinsic coefficients calculated. (author)Fren. [French] Apres avoir decrit brievement les methodes experimentales, nous presentons les courbes concentration-penetration caracterisant la diffusion dans les differents systemes etudies. Celles-ci permettent de calculer les coefficients de diffusion et leur energie d'activation, en fonction de la concentration, et de plus, dans le domaine polyphase, d'etablir le diagramme d'equilibre. En outre, on a etudie la cinetique de croissance des diverses zones caracterisees par leur aspect micrographique et calcule les energies d'activation correspondantes; celles-ci ont ete comparees aux energies d'activation de diffusion, pour les memes valeurs de la concentration. Enfin, en vue de preciser les mecanismes de diffusion, nous avons etudie l'effet Kirkendall et calcule les coefficients intrinseques de Darken. (auteur)

  20. The CO Transition from Diffuse Molecular Gas to Dense Clouds

    Science.gov (United States)

    Rice, Johnathan S.; Federman, Steven

    2017-06-01

    The atomic to molecular transitions occurring in diffuse interstellar gas surrounding molecular clouds are affected by the local physical conditions (density and temperature) and the radiation field penetrating the material. Our optical observations of CH, CH^{+}, and CN absorption from McDonald Observatory and the European Southern Observatory are useful tracers of this gas and provide the velocity structure needed for analyzing lower resolution ultraviolet observations of CO and H_{2} absorption from Far Ultraviolet Spectroscopic Explorer. We explore the changing environment between diffuse and dense gas by using the column densities and excitation temperatures from CO and H_{2} to determine the gas density. The resulting gas densities from this method are compared to densities inferred from other methods such as C_{2} and CN chemistry. The densities allow us to interpret the trends from the combined set of tracers. Groupings of sight lines, such as those toward h and χ Persei or Chameleon provide a chance for further characterization of the environment. The Chameleon region in particular helps illuminate CO-dark gas, which is not associated with emission from H I at 21 cm or from CO at 2.6 mm. Expanding this analysis to include emission data from the GOT C+ survey allows the further characterization of neutral diffuse gas, including CO-dark gas.

  1. The Geography of Solar Photovoltaics (PV and a New Low Carbon Urban Transition Theory

    Directory of Open Access Journals (Sweden)

    Peter Newton

    2013-06-01

    Full Text Available This paper examines the early phases of a 21st century energy transition that involves distributed generation technologies employing low or zero carbon emission power sources and their take-up within Australia, with particular reference to the major cities and solar photovoltaics (PV. This transition is occurring in a nation with significant path dependency to overcome in relation to fossil fuel use. Tracking the diffusion of solar PV technology within Australia over the past decade provides a basis for assessing those factors underpinning its exponential growth and its associated geography of diffusion. Positive evidence that there are pathways for cities to decarbonise is apparent but there appear to be different pathways for different city forms with lower density suburban areas showing the biggest take-up of household-based energy technologies. This suggests a model for the low carbon urban transition involving combinations of simple technological changes and harder structural changes, depending upon which parts of the urban fabric are in focus. This is being called a New Low Carbon Urban Transition Theory.

  2. The transition from diffuse to focused extension: Modeled evolution of the West Antarctic Rift system

    Science.gov (United States)

    Huerta, Audrey D.; Harry, Dennis L.

    2007-03-01

    Two distinct stages of extension are recognized in the West Antarctic Rift system (WARS). During the first stage, beginning in the Late Cretaceous, extension was broadly distributed throughout much of West Antarctica. A second stage of extension in the late Paleogene was focused primarily in the Victoria Land Basin, near the boundary with the East Antarctic craton. The transition to focused extension was roughly coeval with volcanic activity and strike-slip faulting in the adjacent Transantarctic Mountains. This spatial and temporal correspondence suggests that the transition in extensional style could be the result of a change in plate motions or impingement of a plume. Here we use finite element models to study the processes and conditions responsible for the two-stage evolution of rifting in the WARS. Model results indicate that the transition from a prolonged period of broadly distributed extension to a later period of focused rifting did not require a change in the regional stress regime (changes in plate motion), or deep mantle thermal state (impingement of a plume). Instead, we attribute the transition from diffuse to focused extension to an early stage dominated by the initially weak accreted lithosphere of West Antarctica, and a later stage that concentrated around a secondary weakness located at the boundary between the juvenile West Antarctica lithosphere and Precambrian East Antarctic craton. The modeled transition in extension from the initially weak West Antarctica region to the secondary weakness at the West Antarctic-East Antarctic boundary is precipitated by strengthening of the West Antarctica lithosphere during syn-extensional thinning and cooling. The modeled syn-extensional strengthening of the WARS lithosphere promotes a wide-rift mode of extension between 105 and ˜ 65 Ma. By ˜ 65 Ma most of the extending WARS region becomes stronger than the area immediately adjacent to the East Antarctic craton and extension becomes concentrated near the

  3. Chemical order-disorder in alloys. Study by neutrons diffuse diffusion

    International Nuclear Information System (INIS)

    Novion, C. de; Beuneu, B.

    1993-01-01

    Applications of neutrons diffuse diffusion for short distance chemical order in FCC transition metals solid solutions (Pd-V, Ni-V, Ni-Cr) and understoichiometric carbides or nitrides of transition metals (TiC 1-x , NbC 1-x , TiN 1-x ) are shortly presented with theoretical and experimental aspects. (A.B.)

  4. Nonequilibrium transition and pattern formation in a linear reaction-diffusion system with self-regulated kinetics

    Science.gov (United States)

    Paul, Shibashis; Ghosh, Shyamolina; Ray, Deb Shankar

    2018-02-01

    We consider a reaction-diffusion system with linear, stochastic activator-inhibitor kinetics where the time evolution of concentration of a species at any spatial location depends on the relative average concentration of its neighbors. This self-regulating nature of kinetics brings in spatial correlation between the activator and the inhibitor. An interplay of this correlation in kinetics and disparity of diffusivities of the two species leads to symmetry breaking non-equilibrium transition resulting in stationary pattern formation. The role of initial noise strength and the linear reaction terms has been analyzed for pattern selection.

  5. Path probabilities of continuous time random walks

    International Nuclear Information System (INIS)

    Eule, Stephan; Friedrich, Rudolf

    2014-01-01

    Employing the path integral formulation of a broad class of anomalous diffusion processes, we derive the exact relations for the path probability densities of these processes. In particular, we obtain a closed analytical solution for the path probability distribution of a Continuous Time Random Walk (CTRW) process. This solution is given in terms of its waiting time distribution and short time propagator of the corresponding random walk as a solution of a Dyson equation. Applying our analytical solution we derive generalized Feynman–Kac formulae. (paper)

  6. A complex systems methodology to transition management

    NARCIS (Netherlands)

    Alkemade, F.; Frenken, K.; Hekkert, M.P.; Schwoon, M.

    2009-01-01

    There is a general sense of urgency that major technological transitions are required for sustainable development. Such transitions are best perceived as involving multiple transition steps along a transition path. Due to the path dependent and irreversible nature of innovation in complex

  7. Diffusion of nuclear power generation in the United States

    International Nuclear Information System (INIS)

    Sommers, P.E.

    1978-01-01

    This dissertation is a study of nuclear power as an innovation diffusing through the utility industry in the United States. Chapter 1 notes that the industry studied, the innovation and the diffusion process have several characteristics not typical of the classical diffusion of innovations literature in economics. Uncertainty about the true characteristics of the innovation persists well into the diffusion process. The characteristics of the innovation appear to change over time. Thus the classic S-shaped transition path from the old, pre-innovation equilibrium to a new post-diffusion equilibrium is not found for this innovation and this industry. A generalized diffusion model is developed in Chapter 1 which allows these peculiarities of the utility industry and of nuclear power to be taken into account. Chapter 2 traces the development of the innovation, the consequences of the demonstration plant program, and the history of the diffusion process from 1963 to the present. Chapter 3 analyses the structure and sources and consequences of regulation of the industry. Chapter 4 develops a logit discrete choice model of the adoption decision. Chapter 5 investigates the determinants of the proportion of industry output provided by nuclear plants using a modified version of the Baughman--Joskow Regional Electricity Model. Salient aspects of uncertainty shift the expected average cost of nuclear plant output in the modified model

  8. Fractional Diffusion Limit for Collisional Kinetic Equations

    KAUST Repository

    Mellet, Antoine

    2010-08-20

    This paper is devoted to diffusion limits of linear Boltzmann equations. When the equilibrium distribution function is a Maxwellian distribution, it is well known that for an appropriate time scale, the small mean free path limit gives rise to a diffusion equation. In this paper, we consider situations in which the equilibrium distribution function is a heavy-tailed distribution with infinite variance. We then show that for an appropriate time scale, the small mean free path limit gives rise to a fractional diffusion equation. © 2010 Springer-Verlag.

  9. Diffusion in thorium carbide: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Pérez Daroca, D., E-mail: pdaroca@tandar.cnea.gov.ar [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, 1650, San Martín, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas, 1025, Buenos Aires (Argentina); Llois, A.M. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, 1650, San Martín, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas, 1025, Buenos Aires (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, 1650, San Martín, Buenos Aires (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM–CNEA, Av. General Paz 1499, 1650, San Martín, Buenos Aires (Argentina)

    2015-12-15

    The prediction of the behavior of Th compounds under irradiation is an important issue for the upcoming Generation-IV nuclear reactors. The study of self-diffusion and hetero-diffusion is a central key to fulfill this goal. As a first approach, we obtained, by means of first-principles methods, migration and activation energies of Th and C atoms self-diffusion and diffusion of He atoms in ThC. We also calculate diffusion coefficients as a function of temperature. - Highlights: • Diffusion in thorium carbide by means of first-principles calculations is studied. • The most favorable migration event is a C atom moving through a C-vacancy aided path. • Calculated C atoms diffusion coefficients agree very well with the experimental data. • For He, the energetically most favorable migration path is through Th-vacancies.

  10. Importance of vegetation, topography and flow paths for water transit times of base flow in alpine headwater catchments

    Directory of Open Access Journals (Sweden)

    M. H. Mueller

    2013-04-01

    Full Text Available The mean transit time (MTT of water in a catchment gives information about storage, flow paths, sources of water and thus also about retention and release of solutes in a catchment. To our knowledge there are only a few catchment studies on the influence of vegetation cover changes on base flow MTTs. The main changes in vegetation cover in the Swiss Alps are massive shrub encroachment and forest expansion into formerly open habitats. Four small and relatively steep headwater catchments in the Swiss Alps (Ursern Valley were investigated to relate different vegetation cover to water transit times. Time series of water stable isotopes were used to calculate MTTs. The high temporal variation of the stable isotope signals in precipitation was strongly dampened in stream base flow samples. MTTs of the four catchments were 70 to 102 weeks. The strong dampening of the stable isotope input signal as well as stream water geochemistry points to deeper flow paths and mixing of waters of different ages at the catchments' outlets. MTTs were neither related to topographic indices nor vegetation cover. The major part of the quickly infiltrating precipitation likely percolates through fractured and partially karstified deeper rock zones, which increases the control of bedrock flow paths on MTT. Snow accumulation and the timing of its melt play an important role for stable isotope dynamics during spring and early summer. We conclude that, in mountainous headwater catchments with relatively shallow soil layers, the hydrogeological and geochemical patterns (i.e. geochemistry, porosity and hydraulic conductivity of rocks and snow dynamics influence storage, mixing and release of water in a stronger way than vegetation cover or topography do.

  11. A simple method for finding explicit analytic transition densities of diffusion processes with general diploid selection.

    Science.gov (United States)

    Song, Yun S; Steinrücken, Matthias

    2012-03-01

    The transition density function of the Wright-Fisher diffusion describes the evolution of population-wide allele frequencies over time. This function has important practical applications in population genetics, but finding an explicit formula under a general diploid selection model has remained a difficult open problem. In this article, we develop a new computational method to tackle this classic problem. Specifically, our method explicitly finds the eigenvalues and eigenfunctions of the diffusion generator associated with the Wright-Fisher diffusion with recurrent mutation and arbitrary diploid selection, thus allowing one to obtain an accurate spectral representation of the transition density function. Simplicity is one of the appealing features of our approach. Although our derivation involves somewhat advanced mathematical concepts, the resulting algorithm is quite simple and efficient, only involving standard linear algebra. Furthermore, unlike previous approaches based on perturbation, which is applicable only when the population-scaled selection coefficient is small, our method is nonperturbative and is valid for a broad range of parameter values. As a by-product of our work, we obtain the rate of convergence to the stationary distribution under mutation-selection balance.

  12. Study and simulations of quick diffusion in Zr-based alloys

    Energy Technology Data Exchange (ETDEWEB)

    Corvalán, C., E-mail: corvalan@cnea.gov.ar [UNTREF (Universidad Nacional de Tres de Febrero), General Enrique Mosconi 2736, B1674AHF, Buenos Aires (Argentina); Gerencia de Materiales, CAC, Comisión de Energía Atómica, Av. del Libertador 8250, C1429BNP Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Lucía, A. [UNTREF (Universidad Nacional de Tres de Febrero), General Enrique Mosconi 2736, B1674AHF, Buenos Aires (Argentina); Instituto Sabato, Comisión Nacional de Energía Atómica, Universidad Nacional de San Martín, Buenos Aires (Argentina); Iribarren, M. [Gerencia de Materiales, CAC, Comisión de Energía Atómica, Av. del Libertador 8250, C1429BNP Buenos Aires (Argentina); Instituto Sabato, Comisión Nacional de Energía Atómica, Universidad Nacional de San Martín, Buenos Aires (Argentina); Servant, C. [Laboratoire de Physicochimie de l' Etat Solide, UMR 8182, ICMMO, Université de Paris-Sud XI, 91405 Orsay Cedex (France); Costa e Silva, A. [Universidade Federal Fluminense, Volta Redonda, RJ (Brazil)

    2015-11-15

    Zirconium and its alloys are widely used in the nuclear industry. Under normal conditions, Zr-alloys are polycrystalline and contain a high density of grain and interphase boundaries. These boundaries function as paths for accelerated matter movement. The movement of fast diffusing elements (Co, Fe, Cr, Ni) in Zr alloys along boundaries produces technologically important changes in the materials in nuclear reactors at normal temperatures (∼550 K) e.g.: segregation, phase precipitation, hydrogen absorption, etc. In this work, diffusion parameters for fast diffusion in Zr at low temperature were assessed for Co and Cr. An improved database for DICTRA (DIffusion-Controlled-TRAnsformation) software for fast diffusion was obtained. The diffusion parameters in grain boundaries of α-Zr for Cr and Co were used from a particular kinetic diffusion model [1]. Simulated profiles were compared with previous experimental work [2]. The results of the comparison and the adequacy of the improved database are discussed. Diffusion profiles on grain boundaries in α-Zr for Cr and Co are presented in the temperature range of 380–460 K. - Highlights: • An improved database for fast diffusion paths was obtained. • The diffusion parameters in type C kinetic on fast paths in α-Zr for Cr and Co were used. • Simulated diffusion profiles were compared with previous experimental results. This comparison and the adequacy of the improved database are discussed. • Diffusion parameters for fast diffusion paths in Zr at low temperature were assessed for Co and Cr. • Diffusion profiles on grain boundaries in α-Zr for Cr and Co are presented in the temperature range of 380–460 K.

  13. Study and simulations of quick diffusion in Zr-based alloys

    International Nuclear Information System (INIS)

    Corvalán, C.; Lucía, A.; Iribarren, M.; Servant, C.; Costa e Silva, A.

    2015-01-01

    Zirconium and its alloys are widely used in the nuclear industry. Under normal conditions, Zr-alloys are polycrystalline and contain a high density of grain and interphase boundaries. These boundaries function as paths for accelerated matter movement. The movement of fast diffusing elements (Co, Fe, Cr, Ni) in Zr alloys along boundaries produces technologically important changes in the materials in nuclear reactors at normal temperatures (∼550 K) e.g.: segregation, phase precipitation, hydrogen absorption, etc. In this work, diffusion parameters for fast diffusion in Zr at low temperature were assessed for Co and Cr. An improved database for DICTRA (DIffusion-Controlled-TRAnsformation) software for fast diffusion was obtained. The diffusion parameters in grain boundaries of α-Zr for Cr and Co were used from a particular kinetic diffusion model [1]. Simulated profiles were compared with previous experimental work [2]. The results of the comparison and the adequacy of the improved database are discussed. Diffusion profiles on grain boundaries in α-Zr for Cr and Co are presented in the temperature range of 380–460 K. - Highlights: • An improved database for fast diffusion paths was obtained. • The diffusion parameters in type C kinetic on fast paths in α-Zr for Cr and Co were used. • Simulated diffusion profiles were compared with previous experimental results. This comparison and the adequacy of the improved database are discussed. • Diffusion parameters for fast diffusion paths in Zr at low temperature were assessed for Co and Cr. • Diffusion profiles on grain boundaries in α-Zr for Cr and Co are presented in the temperature range of 380–460 K.

  14. Dynamic phase transitions of the Blume–Emery–Griffiths model under an oscillating external magnetic field by the path probability method

    Energy Technology Data Exchange (ETDEWEB)

    Ertaş, Mehmet, E-mail: mehmetertas@erciyes.edu.tr; Keskin, Mustafa

    2015-03-01

    By using the path probability method (PPM) with point distribution, we study the dynamic phase transitions (DPTs) in the Blume–Emery–Griffiths (BEG) model under an oscillating external magnetic field. The phases in the model are obtained by solving the dynamic equations for the average order parameters and a disordered phase, ordered phase and four mixed phases are found. We also investigate the thermal behavior of the dynamic order parameters to analyze the nature dynamic transitions as well as to obtain the DPT temperatures. The dynamic phase diagrams are presented in three different planes in which exhibit the dynamic tricritical point, double critical end point, critical end point, quadrupole point, triple point as well as the reentrant behavior, strongly depending on the values of the system parameters. We compare and discuss the dynamic phase diagrams with dynamic phase diagrams that were obtained within the Glauber-type stochastic dynamics based on the mean-field theory. - Highlights: • Dynamic magnetic behavior of the Blume–Emery–Griffiths system is investigated by using the path probability method. • The time variations of average magnetizations are studied to find the phases. • The temperature dependence of the dynamic magnetizations is investigated to obtain the dynamic phase transition points. • We compare and discuss the dynamic phase diagrams with dynamic phase diagrams that were obtained within the Glauber-type stochastic dynamics based on the mean-field theory.

  15. Dynamic phase transitions of the Blume–Emery–Griffiths model under an oscillating external magnetic field by the path probability method

    International Nuclear Information System (INIS)

    Ertaş, Mehmet; Keskin, Mustafa

    2015-01-01

    By using the path probability method (PPM) with point distribution, we study the dynamic phase transitions (DPTs) in the Blume–Emery–Griffiths (BEG) model under an oscillating external magnetic field. The phases in the model are obtained by solving the dynamic equations for the average order parameters and a disordered phase, ordered phase and four mixed phases are found. We also investigate the thermal behavior of the dynamic order parameters to analyze the nature dynamic transitions as well as to obtain the DPT temperatures. The dynamic phase diagrams are presented in three different planes in which exhibit the dynamic tricritical point, double critical end point, critical end point, quadrupole point, triple point as well as the reentrant behavior, strongly depending on the values of the system parameters. We compare and discuss the dynamic phase diagrams with dynamic phase diagrams that were obtained within the Glauber-type stochastic dynamics based on the mean-field theory. - Highlights: • Dynamic magnetic behavior of the Blume–Emery–Griffiths system is investigated by using the path probability method. • The time variations of average magnetizations are studied to find the phases. • The temperature dependence of the dynamic magnetizations is investigated to obtain the dynamic phase transition points. • We compare and discuss the dynamic phase diagrams with dynamic phase diagrams that were obtained within the Glauber-type stochastic dynamics based on the mean-field theory

  16. Diffusion of uranium with several transition metals; Diffusion de l'uranium avec quelques metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Adda, Y. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires; Philibert, J. [Institut de Recherches de la Siderurgie Francaise (IRSID), 78 - Saint-Germain-en-Laye (France)

    1958-07-01

    After a brief description of the experimental procedure, the curves representing the concentration versus the depth of penetration are presented for the various systems under study. From these curves, it is possible to derive the diffusion coefficient and the activation energy as functions of the concentration. Moreover in the multiphase region, these curves enable one to establish the equilibrium diagram. The growth kinetics of the various zones characterized by their micrographic aspect is also studied and the corresponding activation energies calculated. These activations energies are compared to the ones for the diffusion process at the same concentration. Finally in order to precise the diffusion mechanism, the Kirkendall effect is studied and the Darken intrinsic coefficients calculated. (author)Fren. [French] Apres avoir decrit brievement les methodes experimentales, nous presentons les courbes concentration-penetration caracterisant la diffusion dans les differents systemes etudies. Celles-ci permettent de calculer les coefficients de diffusion et leur energie d'activation, en fonction de la concentration, et de plus, dans le domaine polyphase, d'etablir le diagramme d'equilibre. En outre, on a etudie la cinetique de croissance des diverses zones caracterisees par leur aspect micrographique et calcule les energies d'activation correspondantes; celles-ci ont ete comparees aux energies d'activation de diffusion, pour les memes valeurs de la concentration. Enfin, en vue de preciser les mecanismes de diffusion, nous avons etudie l'effet Kirkendall et calcule les coefficients intrinseques de Darken. (auteur)

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

    Science.gov (United States)

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

    2015-06-14

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

  18. A tracer diffusion model derived from microstructure

    International Nuclear Information System (INIS)

    Lehikoinen, Jarmo; Muurinen, Arto; Olin, Markus

    2012-01-01

    Document available in extended abstract form only. Full text of publication follows: Numerous attempts have been made to explain the tracer diffusion of various solutes in compacted clays. These attempts have commonly suffered from an inability to describe the diffusion of uncharged and charged solutes with a single unified model. Here, an internally consistent approach to describing the diffusion of solutes in a heterogeneous porous medium, such as compacted bentonite, in terms of its microstructure is presented. The microstructure is taken to be represented by a succession of unit cells, which consist of two consecutive regions (Do, 1996). In the first region, the diffusion is viewed to occur in two parallel paths: one through microcrystalline units (micropores) and the other through meso-pores between the microcrystalline units. Solutes exiting these two paths are then joined together to continue diffusing through the second, disordered, region, connecting the two adjacent microcrystalline units. Adsorption (incl. co-ion exclusion) is thought to occur in the micropores, whereas meso-pores and the disordered region accommodate free species alone. Co-ions are also assumed to experience transfer resistance into and out of the micropores, which is characterized in the model by a transmission coefficient. Although the model is not new per se, its application to compacted clays has never been attempted before. It is shown that in the limit of strong adsorption, the effective diffusivity is limited from above only by the microstructural parameters of the model porous medium. As intuitive and logical as this result may appear, it has not been proven before. In the limit of vanishing disordered region, the effective diffusivity is no longer explicitly constrained by any of the model parameters. The tortuosity of the diffusion path, i.e. the quotient of the actual diffusion path length in the porous-medium coordinates and the characteristic length of the laboratory frame

  19. Mechanisms of self-diffusion on Pt(110)

    DEFF Research Database (Denmark)

    Lorensen, Henrik Qvist; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel

    1999-01-01

    The self-diffusion of Pt on the missing row reconstructed Pt(110) surface is discussed based on density functional calculations of activation energy barriers. Different competing diffusion mechanisms are considered and we show that several different diffusion paths along the reconstruction troughs...

  20. Microprobe measurements to determine phase boundaries and diffusion paths in ternary phase diagrams taking a Cu-Ni-Al system as an example

    International Nuclear Information System (INIS)

    Rudolph, G.

    1983-01-01

    With the aid of quantitative microprobe tests, diffusion phenomena and phase formation in the ternary CuNiAl system at 600 - 900 0 C were investigated taking as an example the diffusion couple CuNi5Al5-nickel. The diffusion paths in the ternary system are dependent on temperature and assume an S-form in the copper corner of the phase diagram. In the copper corner, the curves swing away from the more rapid component aluminium towards the copper. Due to this non-linear course of the curves, the intermetallic theta-phase of the type (Ni,Cu) 3 Al can be observed as a layer at all temperatures in the boundary zone. At 800 0 C and to a lesser extend at 900 0 C the solubility of α-CuNi40 for aluminium, at around 5 mass-%, is higher than the value given by W.O. Alexander (1938). As far as it is possible with the diffusion couple under analysis, the microprobe measurements taken otherwise conform at 700 and 600 0 C the position of the phase boundary α-(Cu,Ni)/(α+theta)-miscibility gap indicated in W.O. Alexander (1938). (Author)

  1. Bent paths of a positive streamer and a cathode-directed spark leader in diffuse discharges preionized by runaway electrons

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Cheng; Shao, Tao, E-mail: st@mail.iee.ac.cn; Wang, Ruixue; Yan, Ping [Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190 (China); Key Laboratory of Power Electronics and Electric Drive, Chinese Academy of Sciences, Beijing 100190 (China); Tarasenko, Viktor F.; Beloplotov, Dmitry V.; Lomaev, Mikhail I.; Sorokin, Dmitry A. [Institute of High Current Electronics, Russian Academy of Science, Tomsk 634055 (Russian Federation); National Research Tomsk State University, 36 Lenin Ave., Tomsk 634050 (Russian Federation)

    2015-03-15

    Diffuse discharges preionized by runaway electrons can produce large-area homogeneous discharges at elevated pressures, which is an intriguing phenomenon in the physics of pulsed discharges. In this paper, runaway-electron-preionized diffuse discharge (REP DD) was obtained in a wide pressure range (0.05–0.25 MPa), and under certain conditions a positive streamer and a cathode-directed spark leader could be observed to propagate at some angles to the applied (background) electric field lines. For a 16-mm gap at an air pressure of 0.08–0.1 MPa, the percentage of pulses in which such propagation is observed is about 5%–50% of their total number, and in the other pulses such bent paths could not be observed because there is even no streamer or cathode-directed spark leader in diffuse discharges. In our opinion, such propagation of the positive streamer and the cathode-directed spark leader at some angle to the background electric field lines owes to different increase rates of the electron density in different regions of the discharge volume under REP DD conditions. Therefore, during the formation of a REP DD, the increase of the electron density is inhomogeneous and nonsimultaneous, resulting in an electron density gradient at the ionization wave front.

  2. Bent paths of a positive streamer and a cathode-directed spark leader in diffuse discharges preionized by runaway electrons

    International Nuclear Information System (INIS)

    Zhang, Cheng; Shao, Tao; Wang, Ruixue; Yan, Ping; Tarasenko, Viktor F.; Beloplotov, Dmitry V.; Lomaev, Mikhail I.; Sorokin, Dmitry A.

    2015-01-01

    Diffuse discharges preionized by runaway electrons can produce large-area homogeneous discharges at elevated pressures, which is an intriguing phenomenon in the physics of pulsed discharges. In this paper, runaway-electron-preionized diffuse discharge (REP DD) was obtained in a wide pressure range (0.05–0.25 MPa), and under certain conditions a positive streamer and a cathode-directed spark leader could be observed to propagate at some angles to the applied (background) electric field lines. For a 16-mm gap at an air pressure of 0.08–0.1 MPa, the percentage of pulses in which such propagation is observed is about 5%–50% of their total number, and in the other pulses such bent paths could not be observed because there is even no streamer or cathode-directed spark leader in diffuse discharges. In our opinion, such propagation of the positive streamer and the cathode-directed spark leader at some angle to the background electric field lines owes to different increase rates of the electron density in different regions of the discharge volume under REP DD conditions. Therefore, during the formation of a REP DD, the increase of the electron density is inhomogeneous and nonsimultaneous, resulting in an electron density gradient at the ionization wave front

  3. Statistical Analysis of the First Passage Path Ensemble of Jump Processes

    Science.gov (United States)

    von Kleist, Max; Schütte, Christof; Zhang, Wei

    2018-02-01

    The transition mechanism of jump processes between two different subsets in state space reveals important dynamical information of the processes and therefore has attracted considerable attention in the past years. In this paper, we study the first passage path ensemble of both discrete-time and continuous-time jump processes on a finite state space. The main approach is to divide each first passage path into nonreactive and reactive segments and to study them separately. The analysis can be applied to jump processes which are non-ergodic, as well as continuous-time jump processes where the waiting time distributions are non-exponential. In the particular case that the jump processes are both Markovian and ergodic, our analysis elucidates the relations between the study of the first passage paths and the study of the transition paths in transition path theory. We provide algorithms to numerically compute statistics of the first passage path ensemble. The computational complexity of these algorithms scales with the complexity of solving a linear system, for which efficient methods are available. Several examples demonstrate the wide applicability of the derived results across research areas.

  4. Diffusion bonding of transition structures for integral aluminium-fibre reinforced polymer (FRP) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hehl, A. von [IWT - Stiftung Institut fuer Werkstofftechnik, Hauptabteilung Werkstofftechnik, Bremen (Germany); Syassen, F. [Airbus Operations GmbH, Metal Technology, Bremen (Germany); Schimanski, K.

    2012-04-15

    Components in hybrid design become more and more important in terms of their lightweight potential. In this context the demand for weight saving in aerospace leads to increasing numbers of applications of fibre composites for primary structural components. In consequence the use of FRP-metal compounds is necessary. Within the investigations of the researcher group ''Schwarz Silber'' (FOR 1224) founded by the DFG (German Research Foundation) material optimised interface structures for advanced CFRP-aluminium compounds are currently being studied. Within their work the researcher group focussed on three concepts realizing the transition structures: the usage of wires (titanium), foils (titanium) and fibres (glass fibre) as transition elements between CFRP and aluminium. For the connection of the aluminium sheet and the transition element die-casting and laser beam welding are basically used. As a possible alternative to the both liquid phase processes a feasibility study haven been done focussing the solid state processes diffusion bonding. The experimental results show the high potential of this process in view of the transferable loads for integral transition structures. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Pedestrian paths: why path-dependence theory leaves health policy analysis lost in space.

    Science.gov (United States)

    Brown, Lawrence D

    2010-08-01

    Path dependence, a model first advanced to explain puzzles in the diffusion of technology, has lately won allegiance among analysts of the politics of public policy, including health care policy. Though the central premise of the model--that past events and decisions shape options for innovation in the present and future--is indisputable (indeed path dependence is, so to speak, too shallow to be false), the approach, at least as applied to health policy, suffers from ambiguities that undercut its claims to illuminate policy projects such as managed care, on which this article focuses. Because path dependence adds little more than marginal value to familiar images of the politics of policy--incrementalism, for one--analysts might do well to put it on the back burner and pursue instead "thick descriptions" that help them to distinguish different degrees of openness to exogenous change among diverse policy arenas.

  6. Stereological characterization of crack path transitions in ceramic ...

    Indian Academy of Sciences (India)

    Unknown

    match on the crack path is expected to change with change in stress intensity. ... In the present work several model composites with different combinations of thermal and elastic ..... the reinforcement, which should cause crack attraction to.

  7. Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

    Science.gov (United States)

    Penney, Mark D.; Enshan Koh, Dax; Spekkens, Robert W.

    2017-07-01

    It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits.

  8. New framework for the Feynman path integral

    International Nuclear Information System (INIS)

    Shaharir, M.Z.

    1986-01-01

    The well-known Fourier integral solution of the free diffusion equation in an arbitrary Euclidean space is reduced to Feynmannian integrals using the method partly contained in the formulation of the Fresnelian integral. By replacing the standard Hilbert space underlying the present mathematical formulation of the Feynman path integral by a new Hilbert space, the space of classical paths on the tangent bundle to the Euclidean space (and more general to an arbitrary Riemannian manifold) equipped with a natural inner product, we show that our Feynmannian integral is in better agreement with the qualitative features of the original Feynman path integral than the previous formulations of the integral

  9. Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling.

    Science.gov (United States)

    Patra, Sarbani; Keshavamurthy, Srihari

    2018-02-14

    It has been known for sometime now that isomerization reactions, classically, are mediated by phase space structures called reactive islands (RI). RIs provide one possible route to correct for the nonstatistical effects in the reaction dynamics. In this work, we map out the reactive islands for the two dimensional Müller-Brown model potential and show that the reactive islands are intimately linked to the issue of rare event sampling. In particular, we establish the sensitivity of the so called committor probabilities, useful quantities in the transition path sampling technique, to the hierarchical RI structures. Mapping out the RI structure for high dimensional systems, however, is a challenging task. Here, we show that the technique of Lagrangian descriptors is able to effectively identify the RI hierarchy in the model system. Based on our results, we suggest that the Lagrangian descriptors can be useful for detecting RIs in high dimensional systems.

  10. Demic and cultural diffusion propagated the Neolithic transition across different regions of Europe.

    Science.gov (United States)

    Fort, Joaquim

    2015-05-06

    The Neolithic transition is the shift from hunting–gathering into farming. About 9000 years ago, the Neolithic transition began to spread from the Near East into Europe, until it reached Northern Europe about 5500 years ago. There are two main models of this spread. The demic model assumes that it was mainly due to the reproduction and dispersal of farmers. The cultural model assumes that European hunter-gatherers become farmers by acquiring domestic plants and animals, as well as knowledge, from neighbouring farmers. Here we use the dates of about 900 archaeological sites to compute a speed map of the spread of the Neolithic transition in Europe. We compare the speed map to the speed ranges predicted by purely demic, demic-cultural and purely cultural models. The comparison indicates that the transition was cultural in Northern Europe, the Alpine region and west of the Black Sea. But demic diffusion was at work in other regions such as the Balkans and Central Europe. Our models can be applied to many other cultural traits. We also propose that genetic data could be gathered and used to measure the demic kernels of Early Neolithic populations. This would lead to an enormous advance in Neolithic spread modelling.

  11. Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations.

    Science.gov (United States)

    Brás, Natércia F; Fernandes, Pedro A; Ramos, Maria J; Schwartz, Steven D

    2018-02-06

    Human α-phosphoglucomutase 1 (α-PGM) catalyzes the isomerization of glucose-1-phosphate into glucose-6-phosphate (G6P) through two sequential phosphoryl transfer steps with a glucose-1,6-bisphosphate (G16P) intermediate. Given that the release of G6P in the gluconeogenesis raises the glucose output levels, α-PGM represents a tempting pharmacological target for type 2 diabetes. Here, we provide the first theoretical study of the catalytic mechanism of human α-PGM. We performed transition-path sampling simulations to unveil the atomic details of the two catalytic chemical steps, which could be key for developing transition state (TS) analogue molecules with inhibitory properties. Our calculations revealed that both steps proceed through a concerted S N 2-like mechanism, with a loose metaphosphate-like TS. Even though experimental data suggests that the two steps are identical, we observed noticeable differences: 1) the transition state ensemble has a well-defined TS region and a late TS for the second step, and 2) larger coordinated protein motions are required to reach the TS of the second step. We have identified key residues (Arg23, Ser117, His118, Lys389), and the Mg 2+ ion that contribute in different ways to the reaction coordinate. Accelerated molecular dynamics simulations suggest that the G16P intermediate may reorient without leaving the enzymatic binding pocket, through significant conformational rearrangements of the G16P and of specific loop regions of the human α-PGM. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Gallium interstitial contributions to diffusion in gallium arsenide

    Science.gov (United States)

    Schick, Joseph T.; Morgan, Caroline G.

    2011-09-01

    A new diffusion path is identified for gallium interstitials, which involves lower barriers than the barriers for previously identified diffusion paths [K. Levasseur-Smith and N. Mousseau, J. Appl. Phys. 103, 113502 (2008), P. A. Schultz and O. A. von Lilienfeld, Modelling and Simulation in Materials Science and Engineering 17, 084007 (2009)] for the charge states which dominate diffusion over most of the available range of Fermi energies. This path passes through the ⟨110⟩ gallium-gallium split interstitial configuration, and has a particularly low diffusion barrier of 0.35 eV for diffusion in the neutral charge state. As a part of this work, the character of the charge states for the gallium interstitials which are most important for diffusion is investigated, and it is shown that the last electron bound to the neutral interstitial occupies a shallow hydrogenic bound state composed of conduction band states for the hexagonal interstitial and both tetrahedral interstitials. How to properly account for the contributions of such interstitials is discussed for density-functional calculations with a k-point mesh not including the conduction band edge point. Diffusion barriers for gallium interstitials are calculated in all the charge states which can be important for a Fermi level anywhere in the gap, q = 0, +1, +2, and +3, for diffusion via the ⟨110⟩ gallium-gallium split interstitial configuration and via the hexagonal interstitial configuration. The lowest activation enthalpies over most of the available range of Fermi energies are found to correspond to diffusion in the neutral or singly positive state via the ⟨110⟩ gallium-gallium split interstitial configuration. It is shown that several different charge states and diffusion paths contribute significantly for Fermi levels within 0.2 eV above the valence band edge, which may help to explain some of the difficulties [H. Bracht and S. Brotzmann, Phys. Rev. B 71, 115216 (2005)] which have been

  13. Testing and Micromechanical Modelling of Rockfill Materials Considering the Effect of Stress Path

    Directory of Open Access Journals (Sweden)

    Wang Feng

    2016-01-01

    Full Text Available We have extended the micromechanics-based analytical (M-A model to make it capable of simulating Nuozhadu rockfill material (NRFM under different stress paths. Two types of drained triaxial tests on NRFM were conducted, namely, the stress paths of constant stress ratio (CSR and the complex stress paths with transitional features. The model was improved by considering the interparticle parameter variation with the unloading-reloading cycles and the effect of the stress transition path. The evolution of local dilatancy at interparticle planes due to an externally applied load is also discussed. Compared with Duncan-Chang’s E-u and E-B models, the improved model could not only better describe the deformation properties of NRFM under the stress path loading, but also present the volumetric strain changing from dilatancy to contractancy with increasing transitional confining pressures. All simulations have demonstrated that the proposed M-A model is capable of modelling the mechanical behaviour of NRFM in the dam.

  14. Oxidation feature and diffusion mechanism of Zr-based metallic glasses near the glass transition point

    Science.gov (United States)

    Hu, Zheng; Lei, Xianqi; Wang, Yang; Zhang, Kun

    2018-03-01

    The oxidation behaviors of as-cast, pre-deformed, and crystallized Zr47.9Ti0.3Ni3.1Cu39.3Al9.4 metallic glasses (MGs) were studied near the glass transition point. The oxidation kinetics of the crystallized MGs followed a parabolic-rate law, and the as-cast and pre-deformed MGs exerted a typical two-stage behavior above the glass transition temperature (T g). Most interesting, pre-deformed treatment can significantly improve the oxidation rate of MGs, as the initial oxidation appeared earlier than for the as-cast MGs, and was accompanied by much thicker oxide scale. The EDS and XPS results showed that the metal Al acted as the preferred scavenger that absorbed intrinsic oxygen in the near-surface region of as-cast MGs. However, a homogeneous mixed layer without Al was observed in the pre-deformed MGs. We speculated the accelerated diffusion of other elements in the MGs was due to the local increase in the free volume and significant shear-induced dilation of the local structure. The results from this study demonstrate that MGs exhibit controllable atomic diffusion during the oxidation process, which can facilitate use in super-cooled liquid region applications.

  15. Path-integral computation of superfluid densities

    International Nuclear Information System (INIS)

    Pollock, E.L.; Ceperley, D.M.

    1987-01-01

    The normal and superfluid densities are defined by the response of a liquid to sample boundary motion. The free-energy change due to uniform boundary motion can be calculated by path-integral methods from the distribution of the winding number of the paths around a periodic cell. This provides a conceptually and computationally simple way of calculating the superfluid density for any Bose system. The linear-response formulation relates the superfluid density to the momentum-density correlation function, which has a short-ranged part related to the normal density and, in the case of a superfluid, a long-ranged part whose strength is proportional to the superfluid density. These facts are discussed in the context of path-integral computations and demonstrated for liquid 4 He along the saturated vapor-pressure curve. Below the experimental superfluid transition temperature the computed superfluid fractions agree with the experimental values to within the statistical uncertainties of a few percent in the computations. The computed transition is broadened by finite-sample-size effects

  16. Diffusive Interaction Between Ni-Cr-Al Alloys

    Science.gov (United States)

    Tkacz-Śmiech, Katarzyna; Danielewski, Marek; Bożek, Bogusław; Berent, Katarzyna; Zientara, Dariusz; Zajusz, Marek

    2017-05-01

    In high-temperature coatings, welded parts, and a range of other applications, components in the contact zone interdiffuse at elevated temperatures and may react to change the phase composition. The diffusion zone can be complex and can consist of sequential layers of intermediate phases, solid solutions, and in the case of multicomponent systems also of multiphase layers. In this work, the interdiffusion in Ni-Cr-Al alloys is studied experimentally and modeled numerically. The diffusion multiples were prepared by hot isostatic pressing and post-annealing at 1473 K (1200 °C). The concentration profiles were measured with wide-line EDS technique which allowed obtaining high-accuracy diffusion paths. The experimental profiles and diffusion paths were compared with numerical results simulated with application of very recent model of interdiffusion in muticomponent-multiphase systems. The calculated and experimental data show good agreement.

  17. Vorticity generation and wake transition for a translating circular cylinder: Wall proximity and rotation effects

    DEFF Research Database (Denmark)

    Hourigan, K.; Rao, A.; Brøns, Morten

    2013-01-01

    The wake transitions of generic bluff bodies, such as a circular cylinder, near a wall are important because they provide understanding of different transition paths towards turbulence, and give some insight into the effect of surface modifications on the flow past larger downstream structures......-annihilate with opposite-signed vorticity, and can be stored at a free surface, thus conserving the total vorticity, or circulation. Vorticity generation, diffusion and storage are demonstrated for a cylinder translating and rotating near a wall. The wake characteristics and the wake transitions are shown to change...... dramatically under the influence of cylinder rotation and wall proximity. At gaps between the cylinder and the wall of less than approximately 0.25 cylinder diameter, the wake becomes three dimensional prior to becoming unsteady, while for larger gaps the initial transition is to an unsteady two...

  18. Reparametrization in the path integral over finite dimensional manifold with a time-dependent metric

    International Nuclear Information System (INIS)

    Storchak, S.N.

    1988-01-01

    The path reparametrization procedure in the path integral is considered using the methods of stochastic processes for diffusion on finite dimensional manifold with a time-dependent metric. the reparametrization Jacobian has been obtained. The formulas of reparametrization for a symbolic presentation of the path integral have been derived

  19. Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

    International Nuclear Information System (INIS)

    Penney, Mark D; Koh, Dax Enshan; Spekkens, Robert W

    2017-01-01

    It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits. (paper)

  20. Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium

    International Nuclear Information System (INIS)

    Yoshinari, Osamu

    2013-01-01

    Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated

  1. Feynman path integral formulation of quantum mechanics

    International Nuclear Information System (INIS)

    Mizrahi, M.M.

    1975-01-01

    The subject of this investigation is Feynman's path integral quantization scheme, which is a powerful global formalism with great intuitive appeal. It stems from the simple idea that a probability amplitude for a system to make a transition between two states is the ''sum'' of the amplitudes for all the possible ways the transition can take place

  2. Behavior of specific heat and self diffusion coefficient of sodium near transition temperature: a molecular dynamics study

    International Nuclear Information System (INIS)

    Ahmed, N.; Khan, G.

    1990-09-01

    In this report the author used of a very useful technique of simulation and applied it to successfully for determining the various properties of sodium, both in liquid and solid phase near transition point. As a first step the determination of specific heat and diffusion coefficient have been carried out. In liquid state the molecular dynamics (MD) values calculated matched the experimental data. But in solid state the diffusion coefficient obtained were not consistent with the one expected for a solid, rather the values obtained suggested that sodium remained in liquid state even below the melting point. (A.B.)

  3. A fast tomographic method for searching the minimum free energy path

    International Nuclear Information System (INIS)

    Chen, Changjun; Huang, Yanzhao; Xiao, Yi; Jiang, Xuewei

    2014-01-01

    Minimum Free Energy Path (MFEP) provides a lot of important information about the chemical reactions, like the free energy barrier, the location of the transition state, and the relative stability between reactant and product. With MFEP, one can study the mechanisms of the reaction in an efficient way. Due to a large number of degrees of freedom, searching the MFEP is a very time-consuming process. Here, we present a fast tomographic method to perform the search. Our approach first calculates the free energy surfaces in a sequence of hyperplanes perpendicular to a transition path. Based on an objective function and the free energy gradient, the transition path is optimized in the collective variable space iteratively. Applications of the present method to model systems show that our method is practical. It can be an alternative approach for finding the state-to-state MFEP

  4. Rare events via multiple reaction channels sampled by path replica exchange

    NARCIS (Netherlands)

    Bolhuis, P.G.

    2008-01-01

    Transition path sampling (TPS) was developed for studying activated processes in complex systems with unknown reaction coordinate. Transition interface sampling (TIS) allows efficient evaluation of the rate constants. However, when the transition can occur via more than one reaction channel

  5. Columnar to equiaxed transition in a refined Al-Cu alloy under diffusive and convective transport conditions

    Energy Technology Data Exchange (ETDEWEB)

    Dupouy, M.D.; Camel, D.; Mazille, J.E. [CEA Centre d' Etudes et de Recherches sur les Materiaux, 38 - Grenoble (France); Hugon, I. [Lab. de Metallographie, DCC/DTE/SIM, CEA Valrho (France)

    2000-07-01

    The columnar-equiaxed transition under diffusive transport conditions was studied in microgravity (EUROMIR95 and spacelab-LMS96) by solidifying four Al-4wt%Cu alloys refined at different levels, with a constant cooling rate (1 K/min), both under nearly isothermal conditions and under a decreasing temperature gradient. Isothermal samples showed a homogeneous equiaxed structure with no fading of the refiner efficiency. Gradient samples revealed a continuous transition consisting of an orientation of the microsegregation parallel to the solidification direction, without any grain selection effect. For comparison, ground samples evidence the influence of the motion of both refiner particles and growing equiaxed grains. (orig.)

  6. Recombinant Innovation and Endogenous Transitions

    OpenAIRE

    Koen Frenken; Luis R. Izquierdo; Paolo Zeppini

    2012-01-01

    We propose a model of technological transitions based on two different types of innovations. Branching innovations refer to technological improvements along a particular path, while recombinant innovations represent fusions of multiple paths. Recombinant innovations create “short-cuts” which reduce switching costs allowing agents to escape a technological lock-in. As a result, recombinant innovations speed up technological progress allowing transitions that are impossible with only branching ...

  7. A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory.

    Science.gov (United States)

    Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

    2015-12-15

    Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Differentiation of prostate cancer lesions in the Transition Zone by diffusion-weighted MRI

    Directory of Open Access Journals (Sweden)

    Jie Bao

    Full Text Available Objective: To differentiate prostate cancer lesions in transition zone by diffusion-weighted-MRI (DW-MRI. Methods: Data from a total of 63 patients who underwent preoperative DWI (b of 0–1000 s/mm2 were prospectively collected and processed by a monoexponential (DWI model and compared with a biexponential (IVIM model for quantitation of apparent diffusion coefficients (ADCs, perfusion fraction f, diffusivity D and pseudo-diffusivity D*. Histogram analyses were performed by outlining entire-tumor regions of interest (ROIs. These parameters (separately and combined in a logistic regression model were used to differentiate lesions depending on histopathological analysis of Magnetic Resonance/transrectal Ultrasound (MR/TRUS fusion-guided biopsy. The diagnostic ability of differentiate the PCa from BHP in TZ was analyzed by ROC regression. Histogram analysis of quantitative parameters and Gleason score were assessed with Spearman correlation. Results: Thirty (30 foci cases of PCa in PZ and 33 (36 foci cases of BPH were confirmed by pathology. Mean ADC, median ADC, 10th percentile ADC, 90th percentile ADC, kurtosis and skewness of ADC and mean D values, median D and 90th percentile D differed significantly between PCa and BHP in TZ. The highest classification accuracy was achieved by the mean ADC (0.841 and mean D (0.809. A logistic regression model based on mean ADC and mean D led to an AUC of 0.873, however, the difference is not significant. There were 7 Gleason 6 areas, 9 Gleason 7 areas, 8 Gleason 8 areas, 5 Gleason 9 areas and 2 Gleason 10 areas detected from the 31 prostate cancer areas, the mean Gleason value was(7.5 ± 1.2. The mean ADC and mean D had correlation with Gleason score(r = −0.522 and r = −0.407 respectively, P < 0.05. Conclusion: The diagnosis efficiency of IVIM parameters was not superior to ADC in the diagnosis of PCa in TZ. Moreover, the combination of mean ADC and mean D did not

  9. Anomalous diffusion of fermions in superlattices

    International Nuclear Information System (INIS)

    Drozdz, S.; Okolowicz, J.; Srokowski, T.; Ploszajczak, M.

    1996-03-01

    Diffusion of fermions in the periodic two-dimensional lattice of fermions is studied. It is shown that effects connected with antisymmetrization of the wave function increase chaoticness of motion. Various types of anomalous diffusion, characterized by a power spectral analysis are found. The nonlocality of the Pauli potential destroys cantori in the phase space. Consequently, the diffusion process is dominated by long free paths and the power spectrum is logarithmic at small frequency limit. (author)

  10. Anomalous diffusion in chaotic scattering

    International Nuclear Information System (INIS)

    Srokowski, T.; Ploszajczak, M.

    1994-01-01

    The anomalous diffusion is found for peripheral collision of atomic nuclei described in the framework of the molecular dynamics. Similarly as for chaotic billiards, the long free paths are the source of the long-time correlations and the anomalous diffusion. Consequences of this finding for the energy dissipation in deep-inelastic collisions and the dynamics of fission in hot nuclei are discussed (authors). 30 refs., 2 figs

  11. Exact substitute processes for diffusion-reaction systems with local complete exclusion rules

    International Nuclear Information System (INIS)

    Schulz, Michael; Reineker, Peter

    2005-01-01

    Lattice systems with one species diffusion-reaction processes under local complete exclusion rules are studied analytically starting from the usual master equations with discrete variables and their corresponding representation in a Fock space. On this basis, a formulation of the transition probability as a Grassmann path integral is derived in a straightforward manner. It will be demonstrated that this Grassmann path integral is equivalent to a set of Ito stochastic differential equations. Averages of arbitrary variables and correlation functions of the underlying diffusion-reaction system can be expressed as weighted averages over all solutions of the system of stochastic differential equations. Furthermore, these differential equations are equivalent to a Fokker-Planck equation describing the probability distribution of the actual Ito solutions. This probability distribution depends on continuous variables in contrast to the original master equation, and their stochastic dynamics may be interpreted as a substitute process which is completely equivalent to the original lattice dynamics. Especially, averages and correlation functions of the continuous variables are connected to the corresponding lattice quantities by simple relations. Although the substitute process for diffusion-reaction systems with exclusion rules has some similarities to the well-known substitute process for the same system without exclusion rules, there exists a set of remarkable differences. The given approach is not only valid for the discussed single-species processes. We give sufficient arguments to show that arbitrary combinations of unimolecular and bimolecular lattice reactions under complete local exclusions may be described in terms of our approach

  12. Jumps into democracy: The transition in the Polity Index

    DEFF Research Database (Denmark)

    Paldam, Martin; Gundlach, Erich

    stepwise stability. The 158 countries are divided in two groups: A small OPEC group, where the transition is skew, and a Main group, where the data show the well-defined long-run path of the Democratic Transition. The distance to the transition path is termed the tension of the regime. The short...

  13. Research of Innovation Diffusion on Industrial Networks

    Directory of Open Access Journals (Sweden)

    Yongtai Chen

    2014-01-01

    Full Text Available The real value of innovation consists in its diffusion on industrial network. The factors which affect the diffusion of innovation on industrial network are the topology of industrial network and rules of diffusion. Industrial network is a complex network which has scale-free and small-world characters; its structure has some affection on threshold, length of path, enterprise’s status, and information share of innovation diffusion. Based on the cost and attitude to risk of technical innovation, we present the “avalanche” diffusing model of technical innovation on industrial network.

  14. A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory

    International Nuclear Information System (INIS)

    Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

    2015-01-01

    Highlights: • Fractal theory is introduced into the prediction of VOC diffusion coefficient. • MSFC model of the diffusion coefficient is developed for porous building materials. • The MSFC model contains detailed pore structure parameters. • The accuracy of the MSFC model is verified by independent experiments. - Abstract: Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber.

  15. Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

    OpenAIRE

    Sun, Xiaoli; Wang, Zhiguo

    2017-01-01

    Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide monolayers of the type MX2 (M = Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W; X= S, Se, Te). The adsorption and diffusion of lithium on the stable MX2 phase was also investigated for potential application as an anode for lithium ion batteries. Some of these compounds were found to be stable in the 2H phase and some are in the 1T or 1T' phase, but only a few of them were stable in bot...

  16. Graphene-based battery electrodes having continuous flow paths

    Science.gov (United States)

    Zhang, Jiguang; Xiao, Jie; Liu, Jun; Xu, Wu; Li, Xiaolin; Wang, Deyu

    2014-05-24

    Some batteries can exhibit greatly improved performance by utilizing electrodes having randomly arranged graphene nanosheets forming a network of channels defining continuous flow paths through the electrode. The network of channels can provide a diffusion pathway for the liquid electrolyte and/or for reactant gases. Metal-air batteries can benefit from such electrodes. In particular Li-air batteries show extremely high capacities, wherein the network of channels allow oxygen to diffuse through the electrode and mesopores in the electrode can store discharge products.

  17. Path dependence, fragmented property rights and the slow diffusion of high throughput technologies in inter-war British coal mining

    Energy Technology Data Exchange (ETDEWEB)

    Peter Scott

    2006-01-15

    This article examines the importance of path dependence effects in impeding the diffusion of high throughput mechanized mining systems in the British coal industry. It demonstrates that the industry had become 'locked in' to low throughput underground haulage technology, on account of institutional interrelatedness between Britain's traditional practice of extensive in-seam mining and its unique system of fragmented, privately owned mineral royalties. Fragmented royalties prevented the concentration of workings and introduction of high throughput main haulage systems that underpinned the rapid productivity growth of European producers. Meanwhile, technical interrelatedness between the haulage systems taking coal to the pit shaft and operations further 'upstream' created bottlenecks which both slowed the overall rate of mechanization and limited the productivity gains from the mechanization that did occur.

  18. An inverse diffusivity problem for the helium production–diffusion equation

    International Nuclear Information System (INIS)

    Bao, Gang; Xu, Xiang

    2012-01-01

    Thermochronology is a technique for the extraction of information about the thermal history of rocks. Such information is crucial for determining the depth below the surface at which rocks were located at a given time (Bao G et al 2011 Commun. Comput. Phys. 9 129). Mathematically, extracting the time–temperature path can be formulated as an inverse diffusivity problem for the helium production–diffusion equation which is the underlying process of thermochronology. In this paper, to reconstruct the diffusivity which depends on space only and accounts for the structural information of rocks, a local Hölder conditional stability is obtained by a Carleman estimate. A uniqueness result is also proven for extracting the thermal history, i.e. identifying the time-dependant part of the diffusion coefficient, provided that it is analytical with respect to time. Numerical examples are presented to illustrate the validity and effectiveness of the proposed regularization scheme. (paper)

  19. The validity of quantum-classical multi-channel diffusion equations describing interlevel transitions in the condensed phase. The adiabatic representation

    CERN Document Server

    Basilevsky, M V

    2002-01-01

    We develop an approach for derivation of quantum-classical relaxation equations for a two-channel problem. The treatment is based on the adiabatic channel wavefunctions and the system-bath coupling is modelled as a bilinear interaction in momentum representation. In the quantum-classical limit we obtain Liouville equations with the relaxation operator containing diffusion terms diagonal in Liouvillian space and the off-diagonal part which is responsible for thermal interlevel transitions. The high-frequency interlevel quantum beats are fully taken into account in this relaxation term. In the framework of the present formulation and as a consequence of the momentum-dependent interaction the Smoluchovsky diffusion limit can be reached without invoking Fokker-Planck equations as an intermediate step. The inherent property of equations so obtained is that the partial rates of interlevel transitions obey the principle of detailed balance. This result could not be gained in earlier treatments of the two-level diffu...

  20. Random paths with curvature dependent action

    International Nuclear Information System (INIS)

    Ambjoern, J.; Durhuus, B.

    1986-11-01

    We study discretized random paths with a curvature dependent action. The scaling limits of the corresponding statistical mechanical models can be constructed explicitly and are either usual Brownian motion or a theory where the correlations of tangents are nonzero and described by diffusion on the unit sphere. In the latter case the two point function has an anomalous dimension η = 1. (orig.)

  1. Discrete Diffusion Monte Carlo for Electron Thermal Transport

    Science.gov (United States)

    Chenhall, Jeffrey; Cao, Duc; Wollaeger, Ryan; Moses, Gregory

    2014-10-01

    The iSNB (implicit Schurtz Nicolai Busquet electron thermal transport method of Cao et al. is adapted to a Discrete Diffusion Monte Carlo (DDMC) solution method for eventual inclusion in a hybrid IMC-DDMC (Implicit Monte Carlo) method. The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the iSNB-DDMC method will be presented. This work was supported by Sandia National Laboratory - Albuquerque.

  2. Diffusive epidemic process: theory and simulation

    International Nuclear Information System (INIS)

    Maia, Daniel Souza; Dickman, Ronald

    2007-01-01

    We study the continuous absorbing-state phase transition in the one-dimensional diffusive epidemic process via mean-field theory and Monte Carlo simulation. In this model, particles of two species (A and B) hop on a lattice and undergo reactions B → A and A+B → 2B; the total particle number is conserved. We formulate the model as a continuous-time Markov process described by a master equation. A phase transition between the (absorbing) B-free state and an active state is observed as the parameters (reaction and diffusion rates, and total particle density) are varied. Mean-field theory reveals a surprising, nonmonotonic dependence of the critical recovery rate on the diffusion rate of B particles. A computational realization of the process that is faithful to the transition rates defining the model is devised, allowing for direct comparison with theory. Using the quasi-stationary simulation method we determine the order parameter and the survival time in systems of up to 4000 sites. Due to strong finite-size effects, the results converge only for large system sizes. We find no evidence for a discontinuous transition. Our results are consistent with the existence of three distinct universality classes, depending on whether A particles diffusive more rapidly, less rapidly or at the same rate as B particles. We also perform quasi-stationary simulations of the triplet creation model, which yield results consistent with a discontinuous transition at high diffusion rates

  3. Path Integrals in Quantum Mechanics

    International Nuclear Information System (INIS)

    Chetouani, L

    2005-01-01

    By treating path integrals the author, in this book, places at the disposal of the reader a modern tool for the comprehension of standard quantum mechanics. Thus the most important applications, such as the tunnel effect, the diffusion matrix, etc, are presented from an original point of view on the action S of classical mechanics while having it play a central role in quantum mechanics. What also emerges is that the path integral describes these applications more richly than are described traditionally by differential equations, and consequently explains them more fully. The book is certainly of high quality in all aspects: original in presentation, rigorous in the demonstrations, judicious in the choice of exercises and, finally, modern, for example in the treatment of the tunnel effect by the method of instantons. Moreover, the correspondence that exists between classical and quantum mechanics is well underlined. I thus highly recommend this book (the French version being already available) to those who wish to familiarize themselves with formulation by path integrals. They will find, in addition, interesting topics suitable for exploring further. (book review)

  4. Determination of thermal diffusivity at low temperature using the two-beam phase-lag photoacoustic method with observation of phase-transitions

    International Nuclear Information System (INIS)

    Jorge, M.P.P.

    1992-01-01

    This study consists of the determination of thermal diffusivity int he temperature range from 77 K to 300 K by the two-beam phase-lag photoacoustic method. Room temperature measurements of NTD (neutron transmutation doping) silicon suggest that the doping process does not affect its thermal properties. For the superconductor Y Ba 2 Cu 3 O 7 - x it has been verified that the sample density affects its thermal diffusivity. The validity of the experimental method on the Li K SO 4 crystal has been examined by using the thermal diffusivity of a Li F crystal and an Y 2 O 3 ceramic, at room temperature. The behavior of the thermal diffusivity as a function of the temperature for the Li K SO 4 crystal shows two anomalies which correspond at phase-transitions of this crystal in the studied temperature range. (author)

  5. Simulation of diffusion in concentrated lattice gases

    International Nuclear Information System (INIS)

    Kehr, K.W.

    1986-01-01

    Recently the diffusion of particles in lattice gases was studied extensively by theoretical methods and numerical simulations. This paper reviews work on collective and, in particular, on tracer diffusion. The diffusion of tagged particles is characterized by a correlation factor whose behavior as a function of concentration is now well understood. Also the detailed kinetics of the tracer transitions was investigated. A special case is the one-dimensional lattice gas where the tracer diffusion coefficient vanishes. An interesting extension is the case of tagged atoms with a different transition rate. This model allows to study various physical situations, including impurity diffusion, percolation, and diffusion in partially blocked lattices. Finally some recent work on diffusion in lattice gases under the influence of a drift field will be reported. (author)

  6. Path-sum calculations for rf current drive

    International Nuclear Information System (INIS)

    Belo, Jorge H.; Bizarro, Joao P.S.; Rodrigues, Paulo

    2001-01-01

    Path sums and Gaussian short-time propagators are used to solve two-dimensional Fokker-Planck models of lower-hybrid (LH) and electron-cyclotron (EC) current drive (CD), and are shown to be well suited to the two limiting situations where the rf quasilinear diffusion coefficient is either relatively small, D rf ≅0.1, or very large, D rf →∞, the latter case enabling a special treatment. Results are given for both LHCD and ECCD in the small D rf case, whereas the limiting situation is illustrated only for ECCD. To check the accuracy of path-sum calculations, comparisons with finite difference solutions are provided

  7. Effects of absorption on coherence domain path length resolved dynamic light scattering in the diffuse regime

    NARCIS (Netherlands)

    Petoukhova, A. L.; Steenbergen, W.; van Leeuwen, T. G.; de Mul, F. F. M.

    2002-01-01

    A low coherence Mach-Zehnder interferometer is developed for path length resolved dynamic light scattering in highly turbid media. The path length distribution of multiply scattered photons in Intralipid is changed by the addition of absorbing dyes. Path length distributions obtained for various

  8. Effects of absorption on coherence domain path length resolved dynamic light scattering in the diffuse regime

    NARCIS (Netherlands)

    Petoukhova, Anna; Steenbergen, Wiendelt; van Leeuwen, Ton; de Mul, F.F.M.

    2002-01-01

    A low coherence Mach–Zehnder interferometer is developed for path length resolved dynamic light scattering in highly turbid media. The path length distribution of multiply scatteredphotons in Intralipid is changed by the addition of absorbing dyes. Path length distributions obtained for various

  9. Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems

    Science.gov (United States)

    Meng, Luming; Sheong, Fu Kit; Zeng, Xiangze; Zhu, Lizhe; Huang, Xuhui

    2017-07-01

    Constructing Markov state models from large-scale molecular dynamics simulation trajectories is a promising approach to dissect the kinetic mechanisms of complex chemical and biological processes. Combined with transition path theory, Markov state models can be applied to identify all pathways connecting any conformational states of interest. However, the identified pathways can be too complex to comprehend, especially for multi-body processes where numerous parallel pathways with comparable flux probability often coexist. Here, we have developed a path lumping method to group these parallel pathways into metastable path channels for analysis. We define the similarity between two pathways as the intercrossing flux between them and then apply the spectral clustering algorithm to lump these pathways into groups. We demonstrate the power of our method by applying it to two systems: a 2D-potential consisting of four metastable energy channels and the hydrophobic collapse process of two hydrophobic molecules. In both cases, our algorithm successfully reveals the metastable path channels. We expect this path lumping algorithm to be a promising tool for revealing unprecedented insights into the kinetic mechanisms of complex multi-body processes.

  10. Distributed Control Diffusion

    DEFF Research Database (Denmark)

    Schultz, Ulrik Pagh

    2007-01-01

    . Programming a modular, self-reconfigurable robot is however a complicated task: the robot is essentially a real-time, distributed embedded system, where control and communication paths often are tightly coupled to the current physical configuration of the robot. To facilitate the task of programming modular....... This approach allows the programmer to dynamically distribute behaviors throughout a robot and moreover provides a partial abstraction over the concrete physical shape of the robot. We have implemented a prototype of a distributed control diffusion system for the ATRON modular, self-reconfigurable robot......, self-reconfigurable robots, we present the concept of distributed control diffusion: distributed queries are used to identify modules that play a specific role in the robot, and behaviors that implement specific control strategies are diffused throughout the robot based on these role assignments...

  11. Toward the existence of ultrafast diffusion paths in Cu with a gradient microstructure: Room temperature diffusion of Ni

    Science.gov (United States)

    Wang, Z. B.; Lu, K.; Wilde, G.; Divinski, S.

    2008-09-01

    Room temperature diffusion of Ni63 in Cu with a gradient microstructure prepared by surface mechanical attrition treatment (SMAT) was investigated by applying the radiotracer technique. The results reveal significant penetration of Ni into the nanostructured layer. The relevant diffusivity is higher than that along the conventional high-angle grain boundaries by about six orders of magnitude. This behavior is associated with a higher energy state of internal interfaces produced via plastic deformation. The diffusivity in the top surface layer is somewhat smaller than that in the subsurface layer. This fact is related to nanotwin formation in the former during SMAT.

  12. Low-field mobility and carrier transport mechanism transition in nanoscale MOSFETs

    International Nuclear Information System (INIS)

    Liu Hongwei; Wang Runsheng; Huang Ru; Zhang Xing

    2010-01-01

    This paper extends the flux scattering method to study the carrier transport property in nanoscale MOSFETs with special emphasis on the low-field mobility and the transport mechanism transition. A unified analytical expression for the low-field mobility is proposed, which covers the entire regime from drift-diffusion transport to quasi-ballistic transport in 1-D, 2-D and 3-D MOSFETs. Two key parameters, namely the long-channel low-field mobility (μ 0 ) and the low-field mean free path (λ 0 ), are obtained from the experimental data, and the transport mechanism transition in MOSFETs is further discussed both experimentally and theoretically. Our work shows that λ 0 is available to characterize the inherent transition of the carrier transport mechanism rather than the low-field mobility. The mobility reduces in the MOSFET with the shrinking of the channel length; however, λ 0 is nearly a constant, and λ 0 can be used as the 'entry criterion' to determine whether the device begins to operate under quasi-ballistic transport to some extent. (semiconductor devices)

  13. Multiple paths in educational transitions

    DEFF Research Database (Denmark)

    Karlson, Kristian Bernt

    2011-01-01

    In many countries educational branching points consist of more than two qualitatively different alternatives, and only some alternatives provide the opportunity of continuing into higher education. I develop a multinomial transition model for modeling the effects of family background...... characteristics and individual characteristics on these complex educational careers. The model controls for unobserved heterogeneity that may, if ignored, result in biased estimates. Compared to previous research, I explicitly include instrumental variables that ensure identification of the unobserved component....... I apply the model to the Danish case and analyze data which covers the educational careers of a cohort of Danes born around 1954. I find that the model brings forward non-trivial heterogeneity in the influence of family background and ability on qualitatively different choice alternatives both...

  14. Thermal diffusion boron doping of single-crystal natural diamond

    Energy Technology Data Exchange (ETDEWEB)

    Seo, Jung-Hun; Mikael, Solomon; Mi, Hongyi; Venkataramanan, Giri; Ma, Zhenqiang, E-mail: mazq@engr.wisc.edu [Department of Electrical and Computer Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Wu, Henry; Morgan, Dane [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Blanchard, James P. [Department of Nuclear Engineering and Engineering Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Zhou, Weidong [Department of Electrical Engineering, NanoFAB Center, University of Texas at Arlington, Arlington, Texas 76019 (United States); Gong, Shaoqin [Department of Biomedical Engineering and Wisconsin Institute for Discovery, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)

    2016-05-28

    With the best overall electronic and thermal properties, single crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and radio-frequency electronics in the future. However, turning SCD into useful semiconductors requires overcoming doping challenges, as conventional substitutional doping techniques, such as thermal diffusion and ion implantation, are not easily applicable to SCD. Here we report a simple and easily accessible doping strategy demonstrating that electrically activated, substitutional doping in SCD without inducing graphitization transition or lattice damage can be readily realized with thermal diffusion at relatively low temperatures by using heavily doped Si nanomembranes as a unique dopant carrying medium. Atomistic simulations elucidate a vacancy exchange boron doping mechanism that occurs at the bonded interface between Si and diamond. We further demonstrate selectively doped high voltage diodes and half-wave rectifier circuits using such doped SCD. Our new doping strategy has established a reachable path toward using SCDs for future high voltage power conversion systems and for other novel diamond based electronic devices. The novel doping mechanism may find its critical use in other wide bandgap semiconductors.

  15. Thermal diffusion boron doping of single-crystal natural diamond

    International Nuclear Information System (INIS)

    Seo, Jung-Hun; Mikael, Solomon; Mi, Hongyi; Venkataramanan, Giri; Ma, Zhenqiang; Wu, Henry; Morgan, Dane; Blanchard, James P.; Zhou, Weidong; Gong, Shaoqin

    2016-01-01

    With the best overall electronic and thermal properties, single crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and radio-frequency electronics in the future. However, turning SCD into useful semiconductors requires overcoming doping challenges, as conventional substitutional doping techniques, such as thermal diffusion and ion implantation, are not easily applicable to SCD. Here we report a simple and easily accessible doping strategy demonstrating that electrically activated, substitutional doping in SCD without inducing graphitization transition or lattice damage can be readily realized with thermal diffusion at relatively low temperatures by using heavily doped Si nanomembranes as a unique dopant carrying medium. Atomistic simulations elucidate a vacancy exchange boron doping mechanism that occurs at the bonded interface between Si and diamond. We further demonstrate selectively doped high voltage diodes and half-wave rectifier circuits using such doped SCD. Our new doping strategy has established a reachable path toward using SCDs for future high voltage power conversion systems and for other novel diamond based electronic devices. The novel doping mechanism may find its critical use in other wide bandgap semiconductors.

  16. Nonequilibrium Phase Transitions in Supercooled Water

    Science.gov (United States)

    Limmer, David; Chandler, David

    2012-02-01

    We present results of a simulation study of water driven out of equilibrium. Using transition path sampling, we can probe stationary path distributions parameterize by order parameters that are extensive in space and time. We find that by coupling external fields to these parameters, we can drive water through a first order dynamical phase transition into amorphous ice. By varying the initial equilibrium distributions we can probe pathways for the creation of amorphous ices of low and high densities.

  17. STYLIZED ECONOMIC FACTS OF TRANSITION

    Directory of Open Access Journals (Sweden)

    NATASHA TRAJKOVA-NAJDOVSKA

    2017-12-01

    Full Text Available In the course of transition, former socialistic countries moved from planned to market economy. This journey typically started with sharp falls in economic activity in all transition countries, accompanied by deterioration of various social indicators. Hence, their main objective was the recovery of economic activity, i.e. increasing the economic growth rate, which in addition was supposed to enable catching up with the European developed economies. This growth movement is usually described by famous U-curve of transition. However, in spite of the efforts and reforms, all transition economies recorded various paces of recovery. This study discusses that difference, through various GDP indicators, - real GDP path, GDP growth rates path, the height of the GDP index achieved and the volatility of growth rates. Analysed in concert, these indicators suggest several other variations of the transition Ucurve, such as: the rapid-J group, the wide-U group and the L-curve group. Namely, almost three decades after the start of the transition, the differences persist, suggesting that some transition economies has not moved significantly towards catching up with the successful transition countries, or with the developed economies.

  18. Investigation of the oxygen exchange mechanism on Pt|yttria stabilized zirconia at intermediate temperatures: Surface path versus bulk path

    International Nuclear Information System (INIS)

    Opitz, Alexander K.; Lutz, Alexander; Kubicek, Markus; Kubel, Frank; Hutter, Herbert; Fleig, Juergen

    2011-01-01

    Highlights: → Oxygen exchange kinetics of Pt on YSZ investigated by means of Pt model electrodes. → Two different geometry dependencies of the polarization resistance identified. → At higher temperatures the oxygen exchange reaction proceeds via a Pt surface path. → At lower temperatures a bulk path through the Pt thin film electrode is discussed. - Abstract: The oxygen exchange kinetics of platinum on yttria-stabilized zirconia (YSZ) was investigated by means of geometrically well-defined Pt microelectrodes. By variation of electrode size and temperature it was possible to separate two temperature regimes with different geometry dependencies of the polarization resistance. At higher temperatures (550-700 deg. C) an elementary step located close to the three phase boundary (TPB) with an activation energy of ∼1.6 eV was identified as rate limiting. At lower temperatures (300-400 deg. C) the rate limiting elementary step is related to the electrode area and exhibited a very low activation energy in the order of 0.2 eV. From these observations two parallel pathways for electrochemical oxygen exchange are concluded. The nature of these two elementary steps is discussed in terms of equivalent circuits. Two combinations of parallel rate limiting reaction steps are found to explain the observed geometry dependencies: (i) Diffusion through an impurity phase at the TPB in parallel to diffusion of oxygen through platinum - most likely along Pt grain boundaries - as area-related process. (ii) Co-limitation of oxygen diffusion along the Pt|YSZ interface and charge transfer at the interface with a short decay length of the corresponding transmission line (as TPB-related process) in parallel to oxygen diffusion through platinum.

  19. Recombinant innovation and endogenous technological transitions

    NARCIS (Netherlands)

    Frenken, K.; Izquierdo, L.R.; Zeppini, P.

    2012-01-01

    We propose a model of technological transitions based on two different types of innovations. Branching innovations refer to technological improvements along a particular path, while recombinant innovations represent fusions of multiple paths. Recombinant innovations create "short-cuts" which reduce

  20. Information geometric analysis of phase transitions in complex patterns: the case of the Gray-Scott reaction–diffusion model

    International Nuclear Information System (INIS)

    Har-Shemesh, Omri; Quax, Rick; Hoekstra, Alfons G; Sloot, Peter M A

    2016-01-01

    The Fisher–Rao metric from information geometry is related to phase transition phenomena in classical statistical mechanics. Several studies propose to extend the use of information geometry to study more general phase transitions in complex systems. However, it is unclear whether the Fisher–Rao metric does indeed detect these more general transitions, especially in the absence of a statistical model. In this paper we study the transitions between patterns in the Gray-Scott reaction–diffusion model using Fisher information. We describe the system by a probability density function that represents the size distribution of blobs in the patterns and compute its Fisher information with respect to changing the two rate parameters of the underlying model. We estimate the distribution non-parametrically so that we do not assume any statistical model. The resulting Fisher map can be interpreted as a phase-map of the different patterns. Lines with high Fisher information can be considered as boundaries between regions of parameter space where patterns with similar characteristics appear. These lines of high Fisher information can be interpreted as phase transitions between complex patterns. (paper: disordered systems, classical and quantum)

  1. Hamiltonian path integrals

    International Nuclear Information System (INIS)

    Prokhorov, L.V.

    1982-01-01

    Problems related to consideration of operator nonpermutability in Hamiltonian path integral (HPI) are considered in the review. Integrals are investigated using trajectories in configuration space (nonrelativistic quantum mechanics). Problems related to trajectory integrals in HPI phase space are discussed: the problem of operator nonpermutability consideration (extra terms problem) and corresponding equivalence rules; ambiguity of HPI usual recording; transition to curvilinear coordinates. Problem of quantization of dynamical systems with couplings has been studied. As in the case of canonical transformations, quantization of the systems with couplings of the first kind requires the consideration of extra terms

  2. Actinide transport in Topopah Spring Tuff: Pore size, particle size, and diffusion

    International Nuclear Information System (INIS)

    Buchholtz ten Brink, M.; Phinney, D.L.; Smith, D.K.

    1991-04-01

    Diffusive transport rates for aqueous species in a porous medium are a function of sorption, molecular diffusion, and sample tortuosity. With heterogeneous natural samples, an understanding of the effect of multiple transport paths and sorption mechanisms is particularly important since a small amount of radioisotope traveling via a faster-than-anticipated transport path may invalidate the predictions of transport codes which assume average behavior. Static-diffusion experiments using aqueous 238 U tracer in tuff indicated that U transport was faster in regions of greater porosity and that apparent diffusion coefficients depended on the scale (m or μm) over which concentration gradients were measured in Topopah Spring Tuff. If a significant fraction of actinides in high-level waste are released to the environment in forms that do not sorb to the matrix, they may be similarly transported along fast paths in porous regions of the tuff. To test this, aqueous diffusion rates in tuff were measured for 238 U and 239 Pu leached from doped glass. Measured transport rates and patterns were consistent in both systems with a dual-porosity transported moeld. In addition, filtration or channelling of actinides associated with colloidal particles may significantly affect the radionuclide transport rate in Topopah Spring tuff. 9 refs., 7 figs

  3. Cis-to- Trans Isomerization of Azobenzene Derivatives Studied with Transition Path Sampling and Quantum Mechanical/Molecular Mechanical Molecular Dynamics.

    Science.gov (United States)

    Muždalo, Anja; Saalfrank, Peter; Vreede, Jocelyne; Santer, Mark

    2018-04-10

    Azobenzene-based molecular photoswitches are becoming increasingly important for the development of photoresponsive, functional soft-matter material systems. Upon illumination with light, fast interconversion between a more stable trans and a metastable cis configuration can be established resulting in pronounced changes in conformation, dipole moment or hydrophobicity. A rational design of functional photosensitive molecules with embedded azo moieties requires a thorough understanding of isomerization mechanisms and rates, especially the thermally activated relaxation. For small azo derivatives considered in the gas phase or simple solvents, Eyring's classical transition state theory (TST) approach yields useful predictions for trends in activation energies or corresponding half-life times of the cis isomer. However, TST or improved theories cannot easily be applied when the azo moiety is part of a larger molecular complex or embedded into a heterogeneous environment, where a multitude of possible reaction pathways may exist. In these cases, only the sampling of an ensemble of dynamic reactive trajectories (transition path sampling, TPS) with explicit models of the environment may reveal the nature of the processes involved. In the present work we show how a TPS approach can conveniently be implemented for the phenomenon of relaxation-isomerization of azobenzenes starting with the simple examples of pure azobenzene and a push-pull derivative immersed in a polar (DMSO) and apolar (toluene) solvent. The latter are represented explicitly at a molecular mechanical (MM) and the azo moiety at a quantum mechanical (QM) level. We demonstrate for the push-pull azobenzene that path sampling in combination with the chosen QM/MM scheme produces the expected change in isomerization pathway from inversion to rotation in going from a low to a high permittivity (explicit) solvent model. We discuss the potential of the simulation procedure presented for comparative calculation of

  4. A sheet metal necking formability diagram for nonlinear strain paths

    DEFF Research Database (Denmark)

    Christiansen, Peter; Jensen, Mikkel Ravn Boye; Winther, Grethe

    2017-01-01

    A new procedure for drawing forming limit curves is suggested. The theoretical basis for computing the forming limit curve due to diffuse necking, for nonlinear strain paths, is derived. The theoretically determined forming limit curve is compared with experimentally determined forming limits...

  5. Master equations and the theory of stochastic path integrals

    Science.gov (United States)

    Weber, Markus F.; Frey, Erwin

    2017-04-01

    them. Upon expanding the forward and the backward path integrals around stationary paths, we then discuss and extend a recent method for the computation of rare event probabilities. Besides, we also derive path integral representations for processes with continuous state spaces whose forward and backward master equations admit Kramers-Moyal expansions. A truncation of the backward expansion at the level of a diffusion approximation recovers a classic path integral representation of the (backward) Fokker-Planck equation. One can rewrite this path integral in terms of an Onsager-Machlup function and, for purely diffusive Brownian motion, it simplifies to the path integral of Wiener. To make this review accessible to a broad community, we have used the language of probability theory rather than quantum (field) theory and do not assume any knowledge of the latter. The probabilistic structures underpinning various technical concepts, such as coherent states, the Doi-shift, and normal-ordered observables, are thereby made explicit.

  6. Master equations and the theory of stochastic path integrals.

    Science.gov (United States)

    Weber, Markus F; Frey, Erwin

    2017-04-01

    expanding the forward and the backward path integrals around stationary paths, we then discuss and extend a recent method for the computation of rare event probabilities. Besides, we also derive path integral representations for processes with continuous state spaces whose forward and backward master equations admit Kramers-Moyal expansions. A truncation of the backward expansion at the level of a diffusion approximation recovers a classic path integral representation of the (backward) Fokker-Planck equation. One can rewrite this path integral in terms of an Onsager-Machlup function and, for purely diffusive Brownian motion, it simplifies to the path integral of Wiener. To make this review accessible to a broad community, we have used the language of probability theory rather than quantum (field) theory and do not assume any knowledge of the latter. The probabilistic structures underpinning various technical concepts, such as coherent states, the Doi-shift, and normal-ordered observables, are thereby made explicit.

  7. The Internal and External Factors of Vocational Path Choice

    OpenAIRE

    Urbanavičiūtė, Ieva

    2010-01-01

    The main objective of the doctoral thesis was to analyze the features of one’s vocational path during the time of undergraduate studies. Undergraduate studies can be treated as a pathway of transition from school to the world of work. Therefore, it is especially important to identify what makes vocational choice successful during this period of time. In the study, several psychological success indicators of vocational path choice were distinguished. Moreover, the following factors were analyz...

  8. Diffusion and transport coefficients in synthetic opals

    International Nuclear Information System (INIS)

    Sofo, J. O.; Mahan, G. D.

    2000-01-01

    Opals are structures composed of close-packed spheres in the size range of nano to micrometers. They are sintered to create small necks at the points of contact. We have solved the diffusion problem in such structures. The relation between the diffusion coefficient and the thermal and electrical conductivity is used to estimate the transport coefficients of opal structures as a function of the neck size and the mean free path of the carriers. The theory presented is also applicable to the diffusion problem in other periodic structures. (c) 2000 The American Physical Society

  9. Spin-diffusions and diffusive molecular dynamics

    Science.gov (United States)

    Farmer, Brittan; Luskin, Mitchell; Plecháč, Petr; Simpson, Gideon

    2017-12-01

    Metastable configurations in condensed matter typically fluctuate about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of classical molecular dynamics (MD) methods and has spurned the development of a host of approximate algorithms. One recently proposed method is diffusive MD which aims at integrating a system of ordinary differential equations describing the likelihood of occupancy by one of two species, in the case of a binary alloy, while quasistatically evolving the locations of the atoms. While diffusive MD has shown itself to be efficient and provide agreement with observations, it is fundamentally a model, with unclear connections to classical MD. In this work, we formulate a spin-diffusion stochastic process and show how it can be connected to diffusive MD. The spin-diffusion model couples a classical overdamped Langevin equation to a kinetic Monte Carlo model for exchange amongst the species of a binary alloy. Under suitable assumptions and approximations, spin-diffusion can be shown to lead to diffusive MD type models. The key assumptions and approximations include a well-defined time scale separation, a choice of spin-exchange rates, a low temperature approximation, and a mean field type approximation. We derive several models from different assumptions and show their relationship to diffusive MD. Differences and similarities amongst the models are explored in a simple test problem.

  10. Improved initial guess for minimum energy path calculations

    International Nuclear Information System (INIS)

    Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt; Jónsson, Hannes

    2014-01-01

    A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of pairwise distances at each discretization point along the path and the nudged elastic band method then used to find an optimal path on this image dependent pair potential (IDPP) surface. This provides an initial path for the more computationally intensive calculations of a minimum energy path on an energy surface obtained, for example, by ab initio or density functional theory. The optimal path on the IDPP surface is significantly closer to a minimum energy path than a linear interpolation of the Cartesian coordinates and, therefore, reduces the number of iterations needed to reach convergence and averts divergence in the electronic structure calculations when atoms are brought too close to each other in the initial path. The method is illustrated with three examples: (1) rotation of a methyl group in an ethane molecule, (2) an exchange of atoms in an island on a crystal surface, and (3) an exchange of two Si-atoms in amorphous silicon. In all three cases, the computational effort in finding the minimum energy path with DFT was reduced by a factor ranging from 50% to an order of magnitude by using an IDPP path as the initial path. The time required for parallel computations was reduced even more because of load imbalance when linear interpolation of Cartesian coordinates was used

  11. Distribution definition of path integrals

    International Nuclear Information System (INIS)

    Kerler, W.

    1979-01-01

    By starting from quantum mechanics it turns out that a rather general definition of quantum functional integrals can be given which is based on distribution theory. It applies also to curved space and provides clear rules for non-linear transformations. The refinements necessary in usual definitions of path integrals are pointed out. Since the quantum nature requires special care with time sequences, it is not the classical phase space which occurs in the phase-space form of the path integral. Feynman's configuration-space form only applies to a highly specialized situation, and therefore is not a very advantageous starting point for general investigations. It is shown that the commonly used substitutions of variables do not properly account for quantum effects. The relation to the traditional ordering problem is clarified. The distribution formulation has allowed to treat constrained systems directly at the quantum level, to complete the path integral formulation of the equivalence theorem, and to define functional integrals also for space translation after the transition to fields. (orig.)

  12. Nonlinear variational models for reaction and diffusion systems

    International Nuclear Information System (INIS)

    Tanyi, G.E.

    1983-08-01

    There exists a natural metric w.r.t. which the density dependent diffusion operator is harmonic in the sense of Eells and Sampson. A physical corollary of this statement is the property that any two regular points on the orbit of a reaction or diffusion operator can be connected by a path along which the reaction rate is constant. (author)

  13. Transit time dispersion in pulmonary and systemic circulation: effects of cardiac output and solute diffusivity.

    Science.gov (United States)

    Weiss, Michael; Krejcie, Tom C; Avram, Michael J

    2006-08-01

    We present an in vivo method for analyzing the distribution kinetics of physiological markers into their respective distribution volumes utilizing information provided by the relative dispersion of transit times. Arterial concentration-time curves of markers of the vascular space [indocyanine green (ICG)], extracellular fluid (inulin), and total body water (antipyrine) measured in awake dogs under control conditions and during phenylephrine or isoproterenol infusion were analyzed by a recirculatory model to estimate the relative dispersions of transit times across the systemic and pulmonary circulation. The transit time dispersion in the systemic circulation was used to calculate the whole body distribution clearance, and an interpretation is given in terms of a lumped organ model of blood-tissue exchange. As predicted by theory, this relative dispersion increased linearly with cardiac output, with a slope that was inversely related to solute diffusivity. The relative dispersion of the flow-limited indicator antipyrine exceeded that of ICG (as a measure of intravascular mixing) only slightly and was consistent with a diffusional equilibration time in the extravascular space of approximately 10 min, except during phenylephrine infusion, which led to an anomalously high relative dispersion. A change in cardiac output did not alter the heterogeneity of capillary transit times of ICG. The results support the view that the relative dispersions of transit times in the systemic and pulmonary circulation estimated from solute disposition data in vivo are useful measures of whole body distribution kinetics of indicators and endogenous substances. This is the first model that explains the effect of flow and capillary permeability on whole body distribution of solutes without assuming well-mixed compartments.

  14. Diffusion mechanisms in grain boundaries in solids

    International Nuclear Information System (INIS)

    Peterson, N.L.

    1982-01-01

    A critical review is given of our current knowledge of grain-boundary diffusion in solids. A pipe mechanism of diffusion based on the well-established dislocation model seems most appropriate for small-angle boundaries. Open channels, which have atomic configurations somewhat like dislocation cores, probably play a major role in large-angle grain-boundary diffusion. Dissociated dislocations and stacking faults are not efficient paths for grain-boundary diffusion. The diffusion and computer modeling experiments are consistent with a vacancy mechanism of diffusion by a rather well-localized vacancy. The effective width of a boundary for grain-boundary diffusion is about two atomic planes. These general features of grain-boundary diffusion, deduced primarily from experiments on metals, are thought to be equally applicable for pure ceramic solids. The ionic character of many ceramic oxides may cause some differences in grain-boundary structure from that observed in metals, resulting in changes in grain-boundary diffusion behavior. 72 references, 5 figures

  15. Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling.

    Science.gov (United States)

    Dzierlenga, Michael W; Antoniou, Dimitri; Schwartz, Steven D

    2015-04-02

    The mechanisms involved in enzymatic hydride transfer have been studied for years, but questions remain due, in part, to the difficulty of probing the effects of protein motion and hydrogen tunneling. In this study, we use transition path sampling (TPS) with normal mode centroid molecular dynamics (CMD) to calculate the barrier to hydride transfer in yeast alcohol dehydrogenase (YADH) and human heart lactate dehydrogenase (LDH). Calculation of the work applied to the hydride allowed for observation of the change in barrier height upon inclusion of quantum dynamics. Similar calculations were performed using deuterium as the transferring particle in order to approximate kinetic isotope effects (KIEs). The change in barrier height in YADH is indicative of a zero-point energy (ZPE) contribution and is evidence that catalysis occurs via a protein compression that mediates a near-barrierless hydride transfer. Calculation of the KIE using the difference in barrier height between the hydride and deuteride agreed well with experimental results.

  16. Innovation diffusion in networks : the microeconomics of percolation

    NARCIS (Netherlands)

    Zeppini, P.; Frenken, K.; Izquierdo, L.R.

    2013-01-01

    We implement a diffusion model for an innovative product in a market with a structure of social relationships. Diffusion is described with a percolation approach in the price space. Percolation shows a phase transition from a diffusion to a no-diffusion regime. This has strong implications for

  17. Innovation diffusion in networks: the microeconomics of percolation

    NARCIS (Netherlands)

    Zeppini, P.; Frenken, K.; Izquierdo, L.R.

    2013-01-01

    We implement a diffusion model for an innovative product in a market with a structure of social relationships. Diffusion is described with a percolation approach in the price space. Percolation shows a phase transition from a diffusion to a no-diffusion regime. This has strong implications for

  18. A Random Walk Down University Avenue: Life Paths, Life Events, and Personality Trait Change at the Transition to University Life

    Science.gov (United States)

    Lüdtke, Oliver; Roberts, Brent W.; Trautwein, Ulrich; Nagy, Gabriel

    2013-01-01

    This longitudinal study examined the relation between continuity and change in the Big Five personality traits and life events. Approximately 2,000 German students were tracked from high school to university or to vocational training or work, with 3 assessments over 4 years. Life events were reported retrospectively at the 2nd and 3rd assessment. Latent curve analyses were used to assess change in personality traits, revealing 3 main findings. First, mean-level changes in the Big Five factors over the 4 years were in line with the maturity principle, indicating increasing psychological maturity from adolescence to young adulthood. Second, personality development was characterized by substantive individual differences relating to the life path followed; participants on a more vocationally oriented path showed higher increases in conscientiousness and lower increases in agreeableness than their peers at university. Third, initial level and change in the Big Five factors (especially Neuroticism and Extraversion) were linked to the occurrence of aggregated as well as single positive and negative life events. The analyses suggest that individual differences in personality development are associated with life transitions and individual life experiences. PMID:21744977

  19. Raman spectroscopy study of the tetragonal-to-monoclinic transition in zirconium oxide scales and determination of overall oxygen diffusion by nuclear microanalysis of O18

    International Nuclear Information System (INIS)

    Godlewski, J.; Lambertin, M.; Gros, J.P.; Wadier, J.F.; Weidinger, H.

    1991-01-01

    This paper reports on two allotropic forms of zirconium oxide, monoclinic and tetragonal that have been identified in the scales formed on zirconium alloys. The transition from tetragonal to monoclinic has been followed by Z-ray measurements and Raman laser spectroscopy. Information on the average content of the tetragonal phase was obtained by X-ray diffraction, whereas Raman laser analyses on tapered sections revealed its distribution through the scale thickness. Oxidation exposures were made in an autoclave, using H 2 O 18 and D 2 O 18 to determine the overall diffusion coefficients. In particular, oxide scales have been studied on Zircaloy-4 with three different precipitate sizes, and on a Zr-1Nb alloy, after exposure in an autoclave for between 3 and 100 days. The specimens were analyzed in detail in the vicinity of the kinetics transition point, where the acceleration of corrosion occurs. Raman spectroscopy analyses enabled the crystallographic nature of the ZrO 2 to be determined. Close to the interface, the tetragonal phase content is about 40%, when after the transition the tetragonal phase is transformed into monoclinic. The O 18 diffusion treatment was carried out in an autoclave at 400 degrees C under pressure on specimens previously oxidized for between 3 and 100 days in natural water vapor pressure. The diffusion profiles were determined by nuclear microanalysis using the O 18 (p, α) → N 15 reaction. Based on these profiles, the volume and grain boundary diffusion coefficients were calculated for each material and for each oxidation time

  20. 1D to 3D diffusion-reaction kinetics of defects in crystals

    DEFF Research Database (Denmark)

    Trinkaus, H.; Heinisch, H.L.; Barashev, A.V.

    2002-01-01

    Microstructural features evolving in crystalline solids from diffusion-reaction kinetics of mobile components depend crucially on the dimension of the underlying diffusion process which is commonly assumed to be three-dimensional (3D). In metals, irradiation-induced displacement cascades produce...... clusters of self-interstitials performing 1D diffusion. Changes between equivalent 1D diffusion paths and transversal diffusion result in diffusion-reaction kinetics between one and three dimensions. An analytical approach suggests a single-variable function (master curve) interpolating between the 1D...

  1. Continuous-Curvature Path Generation Using Fermat's Spiral

    Directory of Open Access Journals (Sweden)

    Anastasios M. Lekkas

    2013-10-01

    Full Text Available This paper proposes a novel methodology, based on Fermat's spiral (FS, for constructing curvature-continuous parametric paths in a plane. FS has a zero curvature at its origin, a property that allows it to be connected with a straight line smoothly, that is, without the curvature discontinuity which occurs at the transition point between a line and a circular arc when constructing Dubins paths. Furthermore, contrary to the computationally expensive clothoids, FS is described by very simple parametric equations that are trivial to compute. On the downside, computing the length of an FS arc involves a Gaussian hypergeometric function. However, this function is absolutely convergent and it is also shown that it poses no restrictions to the domain within which the length can be calculated. In addition, we present an alternative parametrization of FS which eliminates the parametric speed singularity at the origin, hence making the spiral suitable for path-tracking applications. A detailed description of how to construct curvature-continuous paths with FS is given.

  2. Stochastic control with rough paths

    International Nuclear Information System (INIS)

    Diehl, Joscha; Friz, Peter K.; Gassiat, Paul

    2017-01-01

    We study a class of controlled differential equations driven by rough paths (or rough path realizations of Brownian motion) in the sense of Lyons. It is shown that the value function satisfies a HJB type equation; we also establish a form of the Pontryagin maximum principle. Deterministic problems of this type arise in the duality theory for controlled diffusion processes and typically involve anticipating stochastic analysis. We make the link to old work of Davis and Burstein (Stoch Stoch Rep 40:203–256, 1992) and then prove a continuous-time generalization of Roger’s duality formula [SIAM J Control Optim 46:1116–1132, 2007]. The generic case of controlled volatility is seen to give trivial duality bounds, and explains the focus in Burstein–Davis’ (and this) work on controlled drift. Our study of controlled rough differential equations also relates to work of Mazliak and Nourdin (Stoch Dyn 08:23, 2008).

  3. Stochastic control with rough paths

    Energy Technology Data Exchange (ETDEWEB)

    Diehl, Joscha [University of California San Diego (United States); Friz, Peter K., E-mail: friz@math.tu-berlin.de [TU & WIAS Berlin (Germany); Gassiat, Paul [CEREMADE, Université Paris-Dauphine, PSL Research University (France)

    2017-04-15

    We study a class of controlled differential equations driven by rough paths (or rough path realizations of Brownian motion) in the sense of Lyons. It is shown that the value function satisfies a HJB type equation; we also establish a form of the Pontryagin maximum principle. Deterministic problems of this type arise in the duality theory for controlled diffusion processes and typically involve anticipating stochastic analysis. We make the link to old work of Davis and Burstein (Stoch Stoch Rep 40:203–256, 1992) and then prove a continuous-time generalization of Roger’s duality formula [SIAM J Control Optim 46:1116–1132, 2007]. The generic case of controlled volatility is seen to give trivial duality bounds, and explains the focus in Burstein–Davis’ (and this) work on controlled drift. Our study of controlled rough differential equations also relates to work of Mazliak and Nourdin (Stoch Dyn 08:23, 2008).

  4. Modelling and predicting electricity consumption in Spain using the stochastic Gamma diffusion process with exogenous factors

    International Nuclear Information System (INIS)

    Nafidi, A.; Gutiérrez, R.; Gutiérrez-Sánchez, R.; Ramos-Ábalos, E.; El Hachimi, S.

    2016-01-01

    The aim of this study is to model electric power consumption during a period of economic crisis, characterised by declining gross domestic product. A novel aspect of this study is its use of a Gamma-type diffusion process for short and medium-term forecasting – other techniques that have been used to describe such consumption patterns are not valid in this situation. In this study, we consider a new extension of the stochastic Gamma diffusion process by introducing time functions (exogenous factors) that affect its trend. This extension is defined in terms of Kolmogorov backward and forward equations. After obtaining the transition probability density function and the moments (specifically, the trend function), the inference on the process parameters is obtained by discrete sampling of the sample paths. Finally, this stochastic process is applied to model total net electricity consumption in Spain, when affected by the following set of exogenous factors: Gross Domestic Product (GDP), Gross Fixed Capital Formation (GFCF) and Final Domestic Consumption (FDC). - Highlights: • The aim is modelling and predicting electricity consumption in Spain. • We propose a Gamma-type diffusion process for short and medium-term forecasting. • We compared the fit using diffusion processes with different exogenous factors.

  5. Anomalous fast diffusion in Cu-NiFe nanolaminates.

    Energy Technology Data Exchange (ETDEWEB)

    Jankowski, Alan F. [Sandia National Laboratories (SNL-CA), Livermore, CA (United States). Energy Nanomaterials Dept.

    2017-09-01

    For this work, the decomposition of the one-dimensional composition wave in Cu-NiFe nanolaminate structures is examined using x-ray diffraction to assess the kinetics of phase decomposition. The anomalously high diffusivity value found for long-term aging at room temperature is attributed to the inherent nanostructure that features paths for short-circuit diffusion in nanolaminates as attributed to interlayer grain boundaries.

  6. CosmoTransitions: Computing cosmological phase transition temperatures and bubble profiles with multiple fields

    Science.gov (United States)

    Wainwright, Carroll L.

    2012-09-01

    I present a numerical package (CosmoTransitions) for analyzing finite-temperature cosmological phase transitions driven by single or multiple scalar fields. The package analyzes the different vacua of a theory to determine their critical temperatures (where the vacuum energy levels are degenerate), their supercooling temperatures, and the bubble wall profiles which separate the phases and describe their tunneling dynamics. I introduce a new method of path deformation to find the profiles of both thin- and thick-walled bubbles. CosmoTransitions is freely available for public use.Program summaryProgram Title: CosmoTransitionsCatalogue identifier: AEML_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEML_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 8775No. of bytes in distributed program, including test data, etc.: 621096Distribution format: tar.gzProgramming language: Python.Computer: Developed on a 2009 MacBook Pro. No computer-specific optimization was performed.Operating system: Designed and tested on Mac OS X 10.6.8. Compatible with any OS with Python installed.RAM: Approximately 50 MB, mostly for loading plotting packages.Classification: 1.9, 11.1.External routines: SciPy, NumPy, matplotLibNature of problem: I describe a program to analyze early-Universe finite-temperature phase transitions with multiple scalar fields. The goal is to analyze the phase structure of an input theory, determine the amount of supercooling at each phase transition, and find the bubble-wall profiles of the nucleated bubbles that drive the transitions.Solution method: To find the bubble-wall profile, the program assumes that tunneling happens along a fixed path in field space. This reduces the equations of motion to one dimension, which can then be solved using the overshoot

  7. Non-parametric Estimation of Diffusion-Paths Using Wavelet Scaling Methods

    DEFF Research Database (Denmark)

    Høg, Esben

    In continuous time, diffusion processes have been used for modelling financial dynamics for a long time. For example the Ornstein-Uhlenbeck process (the simplest mean-reverting process) has been used to model non-speculative price processes. We discuss non--parametric estimation of these processes...

  8. Non-Parametric Estimation of Diffusion-Paths Using Wavelet Scaling Methods

    DEFF Research Database (Denmark)

    Høg, Esben

    2003-01-01

    In continuous time, diffusion processes have been used for modelling financial dynamics for a long time. For example the Ornstein-Uhlenbeck process (the simplest mean--reverting process) has been used to model non-speculative price processes. We discuss non--parametric estimation of these processes...

  9. Thermal diffusivity of electrical insulators at high temperatures: Evidence for diffusion of bulk phonon-polaritons at infrared frequencies augmenting phonon heat conduction

    Science.gov (United States)

    Hofmeister, Anne M.; Dong, Jianjun; Branlund, Joy M.

    2014-04-01

    We show that laser-flash analysis measurements of the temperature (T) dependence of thermal diffusivity (D) for diverse non-metallic (e.g., silicates) single-crystals is consistently represented by D(T) = FT-G + HT above 298 K, with G ranging from 0.3 to 2, depending on structure, and H being ˜10-4 K-1 for 51 single-crystals, 3 polycrystals, and two glasses unaffected by disorder or reconstructive phase transitions. Materials exhibiting this behavior include complex silicates with variable amounts of cation disorder, perovskite structured materials, and graphite. The high-temperature term HT becomes important by ˜1300 K, above which temperature its contribution to D(T) exceeds that of the FT-G term. The combination of the FT-G and HT terms produces the nearly temperature independent high-temperature region of D previously interpreted as the minimal phonon mean free path being limited by the finite interatomic spacing. Based on the simplicity of the fit and large number of materials it represents, this finding has repercussions for high-temperature models of heat transport. One explanation is that the two terms describing D(T) are associated with two distinct microscopic mechanisms; here, we explore the possibility that the thermal diffusivity of an electrical insulator could include both a contribution of lattice phonons (the FT-G term) and a contribution of diffusive bulk phonon-polaritons (BPP) at infrared (IR) frequencies (the HT term). The proposed BPP diffusion exists over length scales smaller than the laboratory sample sizes, and transfers mixed light and vibrational energy at a speed significantly smaller than the speed of light. Our diffusive IR-BPP hypothesis is consistent with other experimental observations such as polarization behavior, dependence of D on the number of IR peaks, and H = 0 for Ge and Si, which lack IR fundamentals. A simple quasi-particle thermal diffusion model is presented to begin understanding the contribution from bulk phonon

  10. Fractional Diffusion Limit for Collisional Kinetic Equations

    KAUST Repository

    Mellet, Antoine; Mischler, Sté phane; Mouhot, Clé ment

    2010-01-01

    This paper is devoted to diffusion limits of linear Boltzmann equations. When the equilibrium distribution function is a Maxwellian distribution, it is well known that for an appropriate time scale, the small mean free path limit gives rise to a

  11. Off-great-circle paths in transequatorial propagation: 2. Nonmagnetic-field-aligned reflections

    Science.gov (United States)

    Tsunoda, Roland T.; Maruyama, Takashi; Tsugawa, Takuya; Yokoyama, Tatsuhiro; Ishii, Mamoru; Nguyen, Trang T.; Ogawa, Tadahiko; Nishioka, Michi

    2016-11-01

    There is considerable evidence that plasma structure in nighttime equatorial F layer develops from large-scale wave structure (LSWS) in bottomside F layer. However, crucial details of how this process proceeds, from LSWS to equatorial plasma bubbles (EPBs), remain to be sorted out. A major obstacle to success is the paucity of measurements that provide a space-time description of the bottomside F layer over a broad geographical region. The transequatorial propagation (TEP) experiment is one of few methods that can do so. New findings using a TEP experiment, between Shepparton (SHP), Australia, and Oarai (ORI), Japan, are presented in two companion papers. In Paper 1 (P1), (1) off-great-circle (OGC) paths are described in terms of discrete and diffuse types, (2) descriptions of OGC paths are generalized from a single-reflection to a multiple-reflection process, and (3) discrete type is shown to be associated with an unstructured but distorted upwelling, whereas the diffuse type is shown to be associated with EPBs. In Paper 2 (P2), attention is placed on differences in east-west (EW) asymmetry, found between OGC paths from the SHP-ORI experiment and those from another near-identical TEP experiment. Differences are reconciled by allowing three distinct sources for the EW asymmetries: (1) reflection properties within an upwelling (see P1), (2) OGC paths that depend on magnetic declination of geomagnetic field (B), and (3) OGC paths supported by non-B-aligned reflectors at latitudes where inclination of B is finite.

  12. Two path transport measurements on a triple quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Rogge, Maximilian C.; Haug, Rolf J. [Institut fuer Festkoerperphysik, Leibniz Universitaet Hannover, Appelstr. 2, 30167 Hannover (Germany)

    2008-07-01

    We present a novel triple quantum dot device made with local anodic oxidation on a GaAs/AlGaAs heterostructure. The geometry provides two path transport via a three lead setup with each lead connected to one of the three quantum dots. In addition charge detection is implemented via a quantum point contact. One lead is used as a common source contact, the other two are used as two separate drain contacts with independent current measurement. Thus two paths are formed with two dots in each path. Along both paths serial transport is observed at the triple points of the two corresponding dots. With four side gates a wide tunability is given. Thus the system can be tuned in and out of triple dot resonances. When all three dots come into resonance, quadruple points are formed with simultaneous transport along both paths. The data are analysed in combined two colour plots and compared to the charge detection showing sets of three different lines, one for each dot. This way the two path setup allows to investigate the transition from double dot physics to triple dot physics.

  13. Branching innovation, recombinant innovation, and endogenous technological transitions

    NARCIS (Netherlands)

    Frenken, K.; Izquierdo, L.; Zeppini, P.

    2012-01-01

    We propose a model of technological transitions based on two different types of innovations. Branching innovations refer to technological improvements along a particular path, while recombinant innovations represent fusions of multiple paths. Recombinant innovations create "short-cuts" which reduce

  14. Structural phase transitions and Huang scattering

    International Nuclear Information System (INIS)

    Yamada, Yasusada

    1980-01-01

    The usefulness of the application of the concept of Huang scattering to the understandings of the origin of diffuse scatterings near structural phase transitions are discussed. It is pointed out that in several phase transitions, the observed diffuse scatterings can not be interpreted in terms of critical fluctuations of the order parameters associated with the structural phase transitions, and that they are rather interpreted as Huang scattering due to random distribution of individual order parameter which is 'dressed' by strain fields. Examples to show effective applications of this concept to analyze the experimental X-ray data and whence to understand microscopic mechanisms of structural phase transitions are presented. (author)

  15. Asymmetric diffusion model for oblique-incidence reflectometry

    Institute of Scientific and Technical Information of China (English)

    Yaqin Chen; Liji Cao; Liqun Sun

    2011-01-01

    A diffusion theory model induced by a line source distribution is presented for oblique-incidence reflectom-etry. By fitting to this asymmetric diffusion model, the absorption and reduced scattering coefficients μa and μ's of the turbid medium can both be determined with accuracy of 10% from the absolute profile of the diffuse reflectance in the incident plane at the negative position -1.5 transport mean free path (mfp') away from the incident point; particularly, μ's can be estimated from the data at positive positions within 0-1.0 mfp' with 10% accuracy. The method is verified by Monte Carlo simulations and experimentally tested on a phantom.%A diffusion theory model induced by a line source distribution is presented for oblique-incidence reflectometry.By fitting to this asymmetric diffusion model,the absorption and reduced scattering coefficients μa and μ's of the turbid medium can both be determined with accuracy of 10% from the absolute profile of the diffuse reflectance in the incident plane at the negative position -1.5 transport mean free path (mfp')away from the incident point;particularly,μ's can be estimated from the data at positive positions within 0-1.0 mfp' with 10% accuracy.The method is verified by Monte Carlo simulations and experimentally tested on a phantom.Knowledge about the optical properties,including the absorption coefficient (μa) and the reduced scattering coefficient (μ's =μs(1-g)),where μs is the scattering coefficient and g is the anisotropy factor of scattering,of biological tissues plays an important role for optical therapeutic and diagnostic techniques in medicine.

  16. RESIDENCE TIMES OF PARTICLES IN DIFFUSIVE PROTOPLANETARY DISK ENVIRONMENTS. I. VERTICAL MOTIONS

    International Nuclear Information System (INIS)

    Ciesla, F. J.

    2010-01-01

    The chemical and physical evolution of primitive materials in protoplanetary disks are determined by the types of environments they are exposed to and their residence times within each environment. Here, a method for calculating representative paths of materials in diffusive protoplanetary disks is developed and applied to understanding how the vertical trajectories that particles take impact their overall evolution. The methods are general enough to be applied to disks with uniform diffusivity, the so-called constant-α cases, and disks with a spatially varying diffusivity, such as expected in 'layered-disks'. The average long-term dynamical evolution of small particles and gaseous molecules is independent of the specific form of the diffusivity in that they spend comparable fractions of their lifetimes at different heights in the disk. However, the paths that individual particles and molecules take depend strongly on the form of the diffusivity leading to a different range of behavior of particles in terms of deviations from the mean. As temperatures, gas densities, chemical abundances, and photon fluxes will vary with height in protoplanetary disks, the different paths taken by primitive materials will lead to differences in their chemical and physical evolution. Examples of differences in gas phase chemistry and photochemistry are explored here. The methods outlined here provide a powerful tool that can be integrated with chemical models to understand the formation and evolution of primitive materials in protoplanetary disks on timescales of 10 5 -10 6 years.

  17. A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

    International Nuclear Information System (INIS)

    Nguyen, Trong-Nghia; Putikam, Raghunath; Lin, M. C.

    2015-01-01

    We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH 2 OO and anti/syn-CH 3 C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH 2 OO and anti-CH 3 C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH 3 C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH 3 C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH 3 group by the terminal O atom producing CH 2 C(H)O–OH. At 298 K, the intramolecular insertion process in CH 2 OO was found to be 600 times faster than the commonly assumed ring-closing reaction

  18. Multipath diffuse routing over heterogeneous mesh networks of web devices and sensors

    NARCIS (Netherlands)

    Vitale, G.; Stassen, M.L.A.; Colak, S.B.; Pronk, V.; Macq, B.; Quisquater, J.-.J.

    2002-01-01

    In this paper we present a new data flow algorithm based on physical diffusion for dense device networks needed for future ubiquitous communications. This diffuse data routing concept is based on multi-path signal propagation aided with adaptive beam-forming methods. Adaptation for beam-forming at

  19. Girsanov reweighting for path ensembles and Markov state models

    Science.gov (United States)

    Donati, L.; Hartmann, C.; Keller, B. G.

    2017-06-01

    The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules. We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSMs) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended to reweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor "on the fly" during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process and an artificial many-body system to alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.

  20. Diffusivities and atomic mobilities in Cu-rich fcc Al-Cu-Mn alloys

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming; Du, Yong; Cui, Senlin; Xu, Honghui; Liu, Shuhong [Central South Univ., Changsha (China). State Key Laboratory of Powder Metallurgy; Zhang, Lijun [Bochum Univ. (DE). Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)

    2012-07-15

    Via solid-solid diffusion couples, electron probe microanalysis and the Whittle and Green method, interdiffusivities in fcc Al-Cu-Mn alloys at 1 123 K were measured. The reliability of the obtained diffusivities is validated by comparing the computed diffusivities with literature data plus constraints among the diffusivities. Through assessments of experimentally determined diffusion coefficients by means of a diffusion-controlled transformations simulation package, the atomic mobilities of Al, Cu, and Mn in fcc Al-Cu-Mn alloys are obtained. Comprehensive comparisons between the model-predicted and the experimental data indicate that the presently obtained atomic mobilities can reproduce most of the diffusivities, concentration profiles, and diffusion paths reasonably. (orig.)

  1. Feynman-Kac equations for reaction and diffusion processes

    Science.gov (United States)

    Hou, Ru; Deng, Weihua

    2018-04-01

    This paper provides a theoretical framework for deriving the forward and backward Feynman-Kac equations for the distribution of functionals of the path of a particle undergoing both diffusion and reaction processes. Once given the diffusion type and reaction rate, a specific forward or backward Feynman-Kac equation can be obtained. The results in this paper include those for normal/anomalous diffusions and reactions with linear/nonlinear rates. Using the derived equations, we apply our findings to compute some physical (experimentally measurable) statistics, including the occupation time in half-space, the first passage time, and the occupation time in half-interval with an absorbing or reflecting boundary, for the physical system with anomalous diffusion and spontaneous evanescence.

  2. An assessment of radiation modeling strategies in simulations of laminar to transitional, oxy-methane, diffusion flames

    International Nuclear Information System (INIS)

    Abdul-Sater, Hassan; Krishnamoorthy, Gautham

    2013-01-01

    Twenty four, laboratory scale, laminar to transitional, diffusion oxy-methane flames were simulated employing different radiation modeling options and their predictions compared against experimental measurements of: temperature, flame length and radiant fraction. The models employed were: gray and non-gray formulations of a recently proposed weighted-sum-of-gray gas model, non-adiabatic extension of the equilibrium based mixture fraction model and investigations into the effects of: the thermal boundary conditions, soot and turbulence radiation interactions (TRI). Predictions of gas, wall temperatures and flame lengths were in good agreement with experimental measurements. Flame lengths determined through the axial profiles of OH confirmed with the experimental trends by increasing with increase in fuel-inlet Reynolds numbers and decreasing with the increase in O 2 composition in oxidizer. The temperature and flame length predictions were not sensitive to the radiative property model employed. There were significant variations between the gray and non-gray model radiant fraction predictions with the variations in general increasing with decrease in Reynolds numbers possibly attributed to shorter flames and steeper temperature gradients. The inclusion of soot model and TRI model did not affect our predictions as a result of low soot volume fractions and the radiation emission enhancement to the temperature fluctuations being localized to the flame sheet. -- Highlights: • Twenty four, lab scale, laminar to transitional, diffusion, oxy-methane flames were simulated. • Equilibrium model adequately predicted the temperature and flame lengths. • The experimental trends in radiant fractions were replicated. • Gray and non-gray model differences in radiant fractions were amplified at low Re. • Inclusion of soot and TRI models did not affect our predictions

  3. Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations

    International Nuclear Information System (INIS)

    Sartbaeva, Asel; Wells, Stephen A; Redfern, Simon A T; Hinton, Richard W; Reed, Stephen J B

    2005-01-01

    Ionic diffusion in the quartz-β-eucryptite system is studied by DC transport measurements, SIMS and atomistic simulations. Transport data show a large transient increase in ionic current at the α-β phase transition of quartz (the Hedvall effect). The SIMS data indicate two diffusion processes, one involving rapid Li + motion and the other involving penetration of Al and Li atoms into quartz at the phase transition. Atomistic simulations explain why the fine microstructure of twin domain walls in quartz near the transition does not hinder Li + diffusion

  4. A diffusion tensor imaging tractography algorithm based on Navier-Stokes fluid mechanics.

    Science.gov (United States)

    Hageman, Nathan S; Toga, Arthur W; Narr, Katherine L; Shattuck, David W

    2009-03-01

    We introduce a fluid mechanics based tractography method for estimating the most likely connection paths between points in diffusion tensor imaging (DTI) volumes. We customize the Navier-Stokes equations to include information from the diffusion tensor and simulate an artificial fluid flow through the DTI image volume. We then estimate the most likely connection paths between points in the DTI volume using a metric derived from the fluid velocity vector field. We validate our algorithm using digital DTI phantoms based on a helical shape. Our method segmented the structure of the phantom with less distortion than was produced using implementations of heat-based partial differential equation (PDE) and streamline based methods. In addition, our method was able to successfully segment divergent and crossing fiber geometries, closely following the ideal path through a digital helical phantom in the presence of multiple crossing tracts. To assess the performance of our algorithm on anatomical data, we applied our method to DTI volumes from normal human subjects. Our method produced paths that were consistent with both known anatomy and directionally encoded color images of the DTI dataset.

  5. Nonlinear diffusion equations

    CERN Document Server

    Wu Zhuo Qun; Li Hui Lai; Zhao Jun Ning

    2001-01-01

    Nonlinear diffusion equations, an important class of parabolic equations, come from a variety of diffusion phenomena which appear widely in nature. They are suggested as mathematical models of physical problems in many fields, such as filtration, phase transition, biochemistry and dynamics of biological groups. In many cases, the equations possess degeneracy or singularity. The appearance of degeneracy or singularity makes the study more involved and challenging. Many new ideas and methods have been developed to overcome the special difficulties caused by the degeneracy and singularity, which

  6. Scan path entropy and Arrow plots: Capturing scanning behavior of multiple observers

    Directory of Open Access Journals (Sweden)

    Ignace T C Hooge

    2013-12-01

    Full Text Available Designers of visual communication material want their material to attract and retain attention. In marketing research, heat maps, dwell time, and time to AOI first hit are often used as evaluation parameters. Here we present two additional measures 1 scan path entropy to quantify gaze guidance and 2 the arrow plot to visualize the average scan path. Both are based on string representations of scan paths. The latter also incorporates transition matrices and time required for 50% of the observers to first hit AOIs (T50. The new measures were tested in an eye tracking study (48 observers, 39 advertisements. Scan path entropy is a sensible measure for gaze guidance and the new visualization method reveals aspects of the average scan path and gives a better indication in what order global scanning takes place.

  7. Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

    Directory of Open Access Journals (Sweden)

    Xiaoli Sun

    2017-12-01

    Full Text Available Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide monolayers of the type MX2 (M = Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W; X= S, Se, Te. The adsorption and diffusion of lithium on the stable MX2 phase was also investigated for potential application as an anode for lithium ion batteries. Some of these compounds were found to be stable in the 2H phase and some are in the 1T or 1T' phase, but only a few of them were stable in both 2H/1T or 2H/1T' phases. The results show that lithium is energetically favourable for adsorption on MX2 monolayers, which can be semiconductors with a narrow bandgap and metallic materials. Lithium cannot be adsorbed onto 2H-WS2 and 2H-WSe2, which have large bandgaps of 1.66 and 1.96 eV, respectively. The diffusion energy barrier is in the range between 0.17 and 0.64 eV for lithium on MX2 monolayers, while for most of the materials it was found to be around 0.25 eV. Therefore, this work illustrated that most of the MX2 monolayers explored in this work can be used as promising anode materials for lithium ion batteries.

  8. Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers.

    Science.gov (United States)

    Sun, Xiaoli; Wang, Zhiguo

    2017-01-01

    Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide monolayers of the type MX 2 (M = Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W; X= S, Se, Te). The adsorption and diffusion of lithium on the stable MX 2 phase was also investigated for potential application as an anode for lithium ion batteries. Some of these compounds were found to be stable in the 2H phase and some are in the 1T or 1T' phase, but only a few of them were stable in both 2H/1T or 2H/1T' phases. The results show that lithium is energetically favourable for adsorption on MX 2 monolayers, which can be semiconductors with a narrow bandgap and metallic materials. Lithium cannot be adsorbed onto 2H-WS 2 and 2H-WSe 2 , which have large bandgaps of 1.66 and 1.96 eV, respectively. The diffusion energy barrier is in the range between 0.17 and 0.64 eV for lithium on MX 2 monolayers, while for most of the materials it was found to be around 0.25 eV. Therefore, this work illustrated that most of the MX 2 monolayers explored in this work can be used as promising anode materials for lithium ion batteries.

  9. Visualization of transverse diffusion paths across fiber cells of the ocular lens by small animal MRI

    International Nuclear Information System (INIS)

    Vaghefi, Ehsan; Hunter, Peter J; Jacobs, Marc D; Pontre, Beau; Donaldson, Paul J

    2009-01-01

    The sense of vision requires that light penetrate through the ocular lens. Experiments, performed and published by many research groups, have suggested that the lens, which has no blood vessels, relies on internally directed ion and water fluxes for its circulation, survival and transparency. We investigated the internal diffusive pathways of the lens in order to better understand the constraints that may be operating on directional lens fluxes. Small animal magnetic resonance imaging, including T2-weighted and diffusion tensor imaging, was used to measure tissue properties and diffusivity throughout cultured bovine lenses. A range of concentric regions of signal intensity was distinguished inside the lens, by both T2-weighted signal and mean diffusivity. Diffusivity mapping of the lens revealed novel anisotropic polar and equatorial zones of pronounced diffusivity directed transverse to the fiber cells. In contrast, an inner zone including the lens nucleus showed isotropic and weak diffusivity. Our results lend support to models of internally directed lens micro-circulation, by placing non-structural diffusive constraints on global patterns of fluid circulation

  10. Neutron spectroscopy of fast hydrogen diffusion in BCC transition metals

    International Nuclear Information System (INIS)

    Richter, D.; Lottner, V.

    1979-01-01

    Quasielastic neutron scattering reveals microscopic details of both the time and space development of the H-diffusion process on an atomic scale. After outlining the method on the example of PdH/sub x/, new results on the jump geometry in bcc metals are surveyed. In particular, the anomalous diffusion behavior of H in Nb, Ta, and V at elevated temperature is emphasized, where correlated jump processes are important. The influence of impurities on the H-diffusion process is demonstrated by experiments performed on NbH/sub x/ doped with nitrogen impurities, which act as trapping centers for the diffusing hydrogen. The results are discussed in terms of a two-state random walk model which includes multiple trapping and detrapping processes. The concentration and temperature dependence of the capture and escape rates of traps are obtained

  11. Comparing electricity transitions: A historical analysis of nuclear, wind and solar power in Germany and Japan

    International Nuclear Information System (INIS)

    Cherp, Aleh; Vinichenko, Vadim; Jewell, Jessica; Suzuki, Masahiro; Antal, Miklós

    2017-01-01

    This paper contributes to understanding national variations in using low-carbon electricity sources by comparing the evolution of nuclear, wind and solar power in Germany and Japan. It develops and applies a framework for analyzing low-carbon electricity transitions based on interplay of techno-economic, political and socio-technical processes. We explain why in the 1970s–1980s, the energy paths of the two countries were remarkably similar, but since the 1990s Germany has become a leader in renewables while phasing out nuclear energy, whereas Japan has deployed less renewables while becoming a leader in nuclear power. We link these differences to the faster growth of electricity demand and energy insecurity in Japan, the easier diffusion of onshore wind power technology and the weakening of the nuclear power regime induced by stagnation and competition from coal and renewables in Germany. We show how these changes involve the interplay of five distinct mechanisms which may also play a role in other energy transitions. - Highlights: • We identify five mechanisms which play a role in national low-carbon electricity transitions. • Use of nuclear, wind and solar power in Germany and Japan diverged in the 1990s. • Wind power diffused to Germany from Denmark but different geography stalled it in Japan. • Demand growth and energy insecurity prompted nuclear power expansion in Japan. • Competition with domestic coal and wind led to the demise of nuclear power in Germany.

  12. Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

    Science.gov (United States)

    Bolhuis, Peter

    Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

  13. On the transition from short-range diffusion-limited to collision-limited growth in alloy solidification

    International Nuclear Information System (INIS)

    Aziz, M.J.; Boettinger, W.J.

    1994-01-01

    Short-range diffusion-limited growth, collision-limited growth, and the transition between the two regimes are explained as natural consequences of a single model for the kinetics of alloy solidification. Analytical expressions are developed for the velocity-undercooling function of a planar interface during dilute alloy solidification, using Turnbull's collision-limited growth model and the Continuous Growth Solute Trapping Model of Aziz and Kaplan both with and without a solute drag effect. The interface mobility, -dv/dT, is shown to be very high (proportional to the speed of sound) if the alloy is sufficiently dilute or if the growth rate is sufficiently rapid for nearly complete solute trapping. The interface mobility is reduced by the three orders of magnitude (becoming proportional to the diffusive speed) at intermediate growth rates where partial solute trapping occurs. Differences in low velocity predictions of the models with and without solute drag are also discussed. Comparison of the results of the analytical expressions to numerical solutions of the non-dilute kinetic model for Al-Be alloys shows that the dilute approximation breaks down at melt compositions on the order of 10 at.%. Similar variations in the interface mobility are shown for the disorder-trapping model of Boettinger and Aziz

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

    DEFF Research Database (Denmark)

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

    2013-01-01

    In the last few decades, identification of transition states has experienced significant growth in research interests from various scientific communities. As per the transition states theory, reaction paths and landscape analysis as well as many thermodynamic properties of biochemical systems can...... be accurately identified through the transition states. Transition states describe the paths of molecular systems in transiting across stable states. In this article, we present the discovery of unique, low-energy transition states and showcase the efficacy of their identification using the memetic computing...... paradigm under a Molecular Memetic Computing (MMC) framework. In essence, the MMC is equipped with the tree-based representation of non-cyclic molecules and the covalent-bond-driven evolutionary operators, in addition to the typical backbone of memetic algorithms. Herein, we employ genetic algorithm...

  15. Hard paths, soft paths or no paths? Cross-cultural perceptions of water solutions

    Science.gov (United States)

    Wutich, A.; White, A. C.; White, D. D.; Larson, K. L.; Brewis, A.; Roberts, C.

    2014-01-01

    In this study, we examine how development status and water scarcity shape people's perceptions of "hard path" and "soft path" water solutions. Based on ethnographic research conducted in four semi-rural/peri-urban sites (in Bolivia, Fiji, New Zealand, and the US), we use content analysis to conduct statistical and thematic comparisons of interview data. Our results indicate clear differences associated with development status and, to a lesser extent, water scarcity. People in the two less developed sites were more likely to suggest hard path solutions, less likely to suggest soft path solutions, and more likely to see no path to solutions than people in the more developed sites. Thematically, people in the two less developed sites envisioned solutions that involve small-scale water infrastructure and decentralized, community-based solutions, while people in the more developed sites envisioned solutions that involve large-scale infrastructure and centralized, regulatory water solutions. People in the two water-scarce sites were less likely to suggest soft path solutions and more likely to see no path to solutions (but no more likely to suggest hard path solutions) than people in the water-rich sites. Thematically, people in the two water-rich sites seemed to perceive a wider array of unrealized potential soft path solutions than those in the water-scarce sites. On balance, our findings are encouraging in that they indicate that people are receptive to soft path solutions in a range of sites, even those with limited financial or water resources. Our research points to the need for more studies that investigate the social feasibility of soft path water solutions, particularly in sites with significant financial and natural resource constraints.

  16. Diffusion and particle mobility in 1D system

    International Nuclear Information System (INIS)

    Borman, V.D.; Johansson, B.; Skorodumova, N.V.; Tronin, I.V.; Tronin, V.N.; Troyan, V.I.

    2006-01-01

    The transport properties of one-dimensional (1D) systems have been studied theoretically. Contradictory experimental results on molecular transport in quasi-1D systems, such as zeolite structures, when both diffusion transport acceleration and the existence of the diffusion mode with lower particle mobility (single-file diffusion ( 2 >∼t 1/2 )) have been reported, are consolidated in a consistent model. Transition from the single-file diffusion mode to an Einstein-like diffusion 2 >∼t with diffusion coefficient increasing with the density has been predicted to occur at large observation times

  17. Transport coefficients for deeply inelastic scattering from the Feynman path integral method

    International Nuclear Information System (INIS)

    Brink, D.M.; Neto, J.; Weidenmueller, H.A.

    1979-01-01

    Friction and diffusion coefficients can be derived simply by combining statistical arguments with the Feynman path integral method. A transport equation for Feynman's influence functional is obtained, and transport coefficients are deduced from it. The expressions are discussed in the limits of weak, and of strong coupling. (Auth.)

  18. Reduction of ion thermal diffusivity associated with the transition of the radial electric field in neutral-beam-heated plasmas in the large helical device.

    Science.gov (United States)

    Ida, K; Funaba, H; Kado, S; Narihara, K; Tanaka, K; Takeiri, Y; Nakamura, Y; Ohyabu, N; Yamazaki, K; Yokoyama, M; Murakami, S; Ashikawa, N; deVries, P C; Emoto, M; Goto, M; Idei, H; Ikeda, K; Inagaki, S; Inoue, N; Isobe, M; Itoh, K; Kaneko, O; Kawahata, K; Khlopenkov, K; Komori, A; Kubo, S; Kumazawa, R; Liang, Y; Masuzaki, S; Minami, T; Miyazawa, J; Morisaki, T; Morita, S; Mutoh, T; Muto, S; Nagayama, Y; Nakanishi, H; Nishimura, K; Noda, N; Notake, T; Kobuchi, T; Ohdachi, S; Ohkubo, K; Oka, Y; Osakabe, M; Ozaki, T; Pavlichenko, R O; Peterson, B J; Sagara, A; Saito, K; Sakakibara, S; Sakamoto, R; Sanuki, H; Sasao, H; Sasao, M; Sato, K; Sato, M; Seki, T; Shimozuma, T; Shoji, M; Suzuki, H; Sudo, S; Tamura, N; Toi, K; Tokuzawa, T; Torii, Y; Tsumori, K; Yamamoto, T; Yamada, H; Yamada, I; Yamaguchi, S; Yamamoto, S; Yoshimura, Y; Watanabe, K Y; Watari, T; Hamada, Y; Motojima, O; Fujiwara, M

    2001-06-04

    Recent large helical device experiments revealed that the transition from ion root to electron root occurred for the first time in neutral-beam-heated discharges, where no nonthermal electrons exist. The measured values of the radial electric field were found to be in qualitative agreement with those estimated by neoclassical theory. A clear reduction of ion thermal diffusivity was observed after the mode transition from ion root to electron root as predicted by neoclassical theory when the neoclassical ion loss is more dominant than the anomalous ion loss.

  19. Conformational Diffusion and Helix Formation Kinetics

    International Nuclear Information System (INIS)

    Hummer, Gerhard; Garcia, Angel E.; Garde, Shekhar

    2000-01-01

    The time, temperature, and sequence dependences of helix formation kinetics of fully atomistic peptide models in explicit solvent are described quantitatively by a diffusive search within the coil state with barrierless transitions into the helical state. Conformational diffusion leads to nonexponential kinetics and jump-width dependences in temperature jump experiments. (c) 2000 The American Physical Society

  20. Conformational Diffusion and Helix Formation Kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Hummer, Gerhard [Laboratory of Chemical Physics, Building 5, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520 (United States); Garcia, Angel E. [Theoretical Biology and Biophysics Group T-10, MS K710, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Garde, Shekhar [Department of Chemical Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180 (United States)

    2000-09-18

    The time, temperature, and sequence dependences of helix formation kinetics of fully atomistic peptide models in explicit solvent are described quantitatively by a diffusive search within the coil state with barrierless transitions into the helical state. Conformational diffusion leads to nonexponential kinetics and jump-width dependences in temperature jump experiments. (c) 2000 The American Physical Society.

  1. Path Creation, Path Dependence and Breaking Away from the Path

    OpenAIRE

    Wang, Jens; Hedman, Jonas; Tuunainen, Virpi Kristiina

    2016-01-01

    The explanation of how and why firms succeed or fail is a recurrent research challenge. This is particularly important in the context of technological innovations. We focus on the role of historical events and decisions in explaining such success and failure. Using a case study of Nokia, we develop and extend a multi-layer path dependence framework. We identify four layers of path dependence: technical, strategic and leadership, organizational, and external collaboration. We show how path dep...

  2. Path integral solution of linear second order partial differential equations I: the general construction

    International Nuclear Information System (INIS)

    LaChapelle, J.

    2004-01-01

    A path integral is presented that solves a general class of linear second order partial differential equations with Dirichlet/Neumann boundary conditions. Elementary kernels are constructed for both Dirichlet and Neumann boundary conditions. The general solution can be specialized to solve elliptic, parabolic, and hyperbolic partial differential equations with boundary conditions. This extends the well-known path integral solution of the Schroedinger/diffusion equation in unbounded space. The construction is based on a framework for functional integration introduced by Cartier/DeWitt-Morette

  3. A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Trong-Nghia [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Department of Physical Chemistry, Hanoi University of Science and Technology, Hanoi (Viet Nam); Putikam, Raghunath; Lin, M. C., E-mail: chemmcl@emory.edu [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan (China)

    2015-03-28

    We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH{sub 2}OO and anti/syn-CH{sub 3}C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH{sub 2}OO and anti-CH{sub 3}C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH{sub 3}C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH{sub 3}C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH{sub 3} group by the terminal O atom producing CH{sub 2}C(H)O–OH. At 298 K, the intramolecular insertion process in CH{sub 2}OO was found to be 600 times faster than the commonly assumed ring-closing reaction.

  4. Sampling Transition Pathways in Highly Correlated Complex Systems

    Energy Technology Data Exchange (ETDEWEB)

    Chandler, David

    2004-10-20

    This research grant supported my group's efforts to apply and extend the method of transition path sampling that we invented during the late 1990s. This methodology is based upon a statistical mechanics of trajectory space. Traditional statistical mechanics focuses on state space, and with it, one can use Monte Carlo methods to facilitate importance sampling of states. With our formulation of a statistical mechanics of trajectory space, we have succeeded at creating algorithms by which importance sampling can be done for dynamical processes. In particular, we are able to study rare but important events without prior knowledge of transition states or mechanisms. In perhaps the most impressive application of transition path sampling, my group combined forces with Michele Parrinello and his coworkers to unravel the dynamics of auto ionization of water [5]. This dynamics is the fundamental kinetic step of pH. Other applications concern nature of dynamics far from equilibrium [1, 7], nucleation processes [2], cluster isomerization, melting and dissociation [3, 6], and molecular motors [10]. Research groups throughout the world are adopting transition path sampling. In part this has been the result of our efforts to provide pedagogical presentations of the technique [4, 8, 9], as well as providing new procedures for interpreting trajectories of complex systems [11].

  5. Rotation and diffusion of naphthalene on Pt(111)

    Science.gov (United States)

    Kolsbjerg, E. L.; Goubert, G.; McBreen, P. H.; Hammer, B.

    2018-03-01

    The behavior of naphthalene on Pt(111) surfaces is studied by combining insight from scanning tunneling microscopy (STM) and van der Waals enabled density functional theory. Adsorption, diffusion, and rotation are investigated by a series of variable temperature STM experiments revealing naphthalene ability to rotate on-site with ease with a rotational barrier of 0.69 eV. Diffusion to neighbouring sites is found to be more difficult. The experimental results are in good agreement with the theoretical investigations which confirm that the barrier for diffusion is slightly higher than the one for rotation. The theoretical barriers for rotation and translation are found to be 0.75 and 0.78 eV, respectively. An automatic mapping of the possible diffusion pathways reveals very detailed diffusion paths with many small local minima that would have been practically impossible to find manually. This automated procedure provides detailed insight into the preferred diffusion pathways that are important for our understanding of molecule-substrate interactions.

  6. Random-walk diffusion and drying of porous materials

    Science.gov (United States)

    Mehrafarin, M.; Faghihi, M.

    2001-12-01

    Based on random-walk diffusion, a microscopic model for drying is proposed to explain the characteristic features of the drying-rate curve of porous materials. The constant drying-rate period is considered as a normal diffusion process. The transition to the falling-rate regime is attributed to the fractal nature of porous materials which results in crossover to anomalous diffusion.

  7. Revisiting the flocking transition using active spins.

    Science.gov (United States)

    Solon, A P; Tailleur, J

    2013-08-16

    We consider an active Ising model in which spins both diffuse and align on lattice in one and two dimensions. The diffusion is biased so that plus or minus spins hop preferably to the left or to the right, which generates a flocking transition at low temperature and high density. We construct a coarse-grained description of the model that predicts this transition to be a first-order liquid-gas transition in the temperature-density ensemble, with a critical density sent to infinity. In this first-order phase transition, the magnetization is proportional to the liquid fraction and thus varies continuously throughout the phase diagram. Using microscopic simulations, we show that this theoretical prediction holds in 2D whereas the fluctuations alter the transition in 1D, preventing, for instance, any spontaneous symmetry breaking.

  8. The effect of system boundaries on the mean free path for confined gases

    Directory of Open Access Journals (Sweden)

    Sooraj K. Prabha

    2013-10-01

    Full Text Available The mean free path of rarefied gases is accurately determined using Molecular Dynamics simulations. The simulations are carried out on isothermal argon gas (Lennard-Jones fluid over a range of rarefaction levels under various confinements (unbounded gas, parallel reflective wall and explicit solid platinum wall bounded gas in a nanoscale domain. The system is also analyzed independently in constitutive sub-systems to calculate the corresponding local mean free paths. Our studies which predominate in the transition regime substantiate the boundary limiting effect on mean free paths owing to the sharp diminution in molecular free paths near the planar boundaries. These studies provide insight to the transport phenomena of rarefied gases through nanochannels which have established their potential in microscale and nanoscale heat transfer applications.

  9. Nucleation path of helium bubbles in metals during irradiation

    International Nuclear Information System (INIS)

    Morishita, Kazunori

    2008-01-01

    Thermodynamical formalization is made for description of the nucleation and growth of helium bubbles in metals during irradiation. The proposed formalization is available or evaluating both microstructural changes in fusion first wall materials where helium is produced by (n, α) nuclear transmutation reactions, and those in fusion divertor materials where helium particles with low energy are directly implanted. Calculated nucleation barrier is significantly reduced by the presence of helium, showing that a helium bubble with an appropriate number of helium atoms depending on bubble size can nucleate without any large nucleation barriers, even at a condition where an empty void has very large nucleation barrier without helium. With the proposed thermodynamical formalization, the nucleation and growth process of helium bubbles in iron during irradiation is simulated by the kinetic Monte-Carlo (KMC) technique. It shows the nucleation path of a helium bubble on the (N He , N V ) space as functions of temperatures and the concentration of helium in the matrix, where N He and N V are the number of helium atoms and vacancies in the helium bubble, respectively. Bubble growth rates depend on the nucleation path and suggest that two different mechanisms operate for bubble growth: one is controlled by vacancy diffusion and the other is controlled by interstitial helium diffusion. (author)

  10. Three-dimensional doubly diffusive convectons: instability and transition to complex dynamics

    Science.gov (United States)

    Knobloch, Edgar; Beaume, Cedric; Bergeon, Alain

    2017-11-01

    Doubly diffusive convection in a closed vertically extended 3D container driven by competing horizontal temperature and concentration gradients is studied. No-slip boundary conditions are imposed. The buoyancy number N = - 1 to ensure the presence of a conduction state. The primary instability is subcritical and generates two families of spatially localised steady states known as convectons. The convectons bifurcate directly from the conduction state and are organized in a pair of primary branches that snake within a well-defined range of Rayleigh numbers as the convectons grow in length. Secondary instabilities generating twist result in secondary snaking branches of twisted convectons. These destabilize the primary convectons and are responsible for the absence of stable steady states, localized or otherwise, in the subcritical regime. As a result, once the Rayleigh number for the primary instability of the conduction state is exceeded, the system exhibits an abrupt transition to large amplitude spatio-temporal chaos that arises whenever the twist instability leading to collapse is faster than the nucleation time for new rolls. These numerical results are confirmed by determining the stability properties of all convecton states as well as spatially extended convection. Supported in part by the National Science Foundation under Grant DMS-1613132.

  11. Order-disorder transition in nanoscopic semiconductor quantum rings

    NARCIS (Netherlands)

    Borrmann, P.; Harting, J.D.R.

    2001-01-01

    Using the path integral Monte Carlo technique we show that semiconductor quantum rings with up to six electrons exhibit a temperature, ring diameter, and particle number dependent transition between spin ordered and disordered Wigner crystals. Because of the small number of particles the transition

  12. Modeling Generational Transitions from Aggregate Data

    NARCIS (Netherlands)

    Ph.H.B.F. Franses (Philip Hans); S. Stremersch (Stefan)

    2002-01-01

    textabstractUsing only aggregate sales data, the model we propose decomposes the diffusion processes of the respective technological generations and tests if different technological generations have different diffusion parameters. It also estimates the location of the generational transition from

  13. Experimental and numerical study of the relation between flow paths and fate of a pesticide in a riparian wetland

    DEFF Research Database (Denmark)

    Kidmose, Jacob Baarstrøm; Dahl, Mette; Engesgaard, Peter Knudegaard

    2010-01-01

    flow paths, residence times, as well as bromide and Isoproturon distributions. The wetland can be characterized by two distinct riparian flow paths; one flow path discharges 2/3 of the incoming groundwater directly to the free water surface of the wetland near the foot of the hillslope with an average...... residence time of 205days, and another flow path diffusively discharging the remaining 1/3 of the incoming groundwater to the stream with an average residence time of 425days. The reactive transport simulations reveal that Isoproturon is retarded by a factor of 2–4, which is explained by the high organic...

  14. Introduction to quantum mechanics Schrödinger equation and path integral

    CERN Document Server

    Müller-Kirsten, H J W

    2012-01-01

    This text on quantum mechanics begins by covering all the main topics of an introduction to the subject. It then concentrates on newer developments. In particular it continues with the perturbative solution of the Schrodinger equation for various potentials and thereafter with the introduction and evaluation of their path integral counterparts. Considerations of the large order behavior of the perturbation expansions show that in most applications these are asymptotic expansions. The parallel consideration of path integrals requires the evaluation of these around periodic classical configurations, the fluctuation equations about which lead back to specific wave equations. The period of the classical configurations is related to temperature, and permits transitions to the thermal domain to be classified as phase transitions. In this second edition of the text important applications and numerous examples have been added. In particular, the chapter on the Coulomb potential has been extended to include an introdu...

  15. Pose estimation-based path planning for a tracked mobile robot traversing uneven terrains

    OpenAIRE

    Jun , Jae-Yun; Saut , Jean-Philippe; Benamar , Faïz

    2015-01-01

    International audience; A novel path-planning algorithm is proposed for a tracked mobile robot to traverse uneven terrains, which can efficiently search for stability sub-optimal paths. This algorithm consists of combining two RRT-like algorithms (the Transition-based RRT (T-RRT) and the Dynamic-Domain RRT (DD-RRT) algorithms) bidirectionally and of representing the robot-terrain interaction with the robot’s quasi-static tip-over stability measure (assuming that the robot traverses uneven ter...

  16. ASEAN’s Path to Regional Autonomy: Lessons Learned from the European Union

    Science.gov (United States)

    2016-04-04

    ASEAN. ASEAN’s Path to Regional Autonomy 12 Both the 1997 Asian Financial Crisis and ASEAN expansion to Myanmar made it clear that something...From - To) 04/04/2016 Master’s of Military Studies SEP 2015 -APR 2016 4. TITLE AND SUBTITLE Sa. CONTRACT NUMBER ASEAN’s Path to Regional Autonomy ...greater autonomy by enhancing military interoperability, making ASEAN the primary hub for diplomatic arrangements with non-members, transitioning to a

  17. Analytical solutions to matrix diffusion problems

    Energy Technology Data Exchange (ETDEWEB)

    Kekäläinen, Pekka, E-mail: pekka.kekalainen@helsinki.fi [Laboratory of Radiochemistry, Department of Chemistry, P.O. Box 55, FIN-00014 University of Helsinki (Finland)

    2014-10-06

    We report an analytical method to solve in a few cases of practical interest the equations which have traditionally been proposed for the matrix diffusion problem. In matrix diffusion, elements dissolved in ground water can penetrate the porous rock surronuding the advective flow paths. In the context of radioactive waste repositories this phenomenon provides a mechanism by which the area of rock surface in contact with advecting elements is greatly enhanced, and can thus be an important delay mechanism. The cases solved are relevant for laboratory as well for in situ experiments. Solutions are given as integral representations well suited for easy numerical solution.

  18. γ-irradiation effect on gas diffusion in polymer films. Part I : Hydrogen diffusion through mylar film

    International Nuclear Information System (INIS)

    Rao, K.A.; Pushpa, K.K.; Iyer, R.M.

    1980-01-01

    γ-irradiation of polymers results in further crosslinking in the polymer or breakdown of the polymer or a combination of both these phenomena depending on the type of polymer, the dose as well as the environment in which irradiation is carried out. The gas diffusion through polymer films is expected to vary depending on these changes. With a view to A evaluate the feasibility of effecting selective diffusion of specific gases and also to correlate the change in diffusion rates with the polymer characteristics these studies have been initiated. Hydrogen diffusion through mylar film γ-irradiated under varying conditions upto a dose of approximately 50 Mrads is reported in this paper. The results indicate negligible change in hydrogen diffusion rates on γ-irradiation. However, γ-irradiation induced crosslinking of acrylic acid on Mylar reduced the hydrogen diffusion rate. The hydrogen diffusion studies may also be useful in finding the glass transition temperature of polymer films as is apparent from the gas diffusion curves. (author)

  19. Path Integrals in Quantum Mechanics

    International Nuclear Information System (INIS)

    Louko, J

    2005-01-01

    Jean Zinn-Justin's textbook Path Integrals in Quantum Mechanics aims to familiarize the reader with the path integral as a calculational tool in quantum mechanics and field theory. The emphasis is on quantum statistical mechanics, starting with the partition function Tr exp(-β H) and proceeding through the diffusion equation to barrier penetration problems and their semiclassical limit. The 'real time' path integral is defined via analytic continuation and used for the path-integral representation of the nonrelativistic S-matrix and its perturbative expansion. Holomorphic and Grassmannian path integrals are introduced and applied to nonrelativistic quantum field theory. There is also a brief discussion of path integrals in phase space. The introduction includes a brief historical review of path integrals, supported by a bibliography with some 40 entries. As emphasized in the introduction, mathematical rigour is not a central issue in the book. This allows the text to present the calculational techniques in a very readable manner: much of the text consists of worked-out examples, such as the quartic anharmonic oscillator in the barrier penetration chapter. At the end of each chapter there are exercises, some of which are of elementary coursework type, but the majority are more in the style of extended examples. Most of the exercises indeed include the solution or a sketch thereof. The book assumes minimal previous knowledge of quantum mechanics, and some basic quantum mechanical notation is collected in an appendix. The material has a large overlap with selected chapters in the author's thousand-page textbook Quantum Field Theory and Critical Phenomena (2002 Oxford: Clarendon). The stand-alone scope of the present work has, however, allowed a more focussed organization of this material, especially in the chapters on, respectively, holomorphic and Grassmannian path integrals. In my view the book accomplishes its aim admirably and is eminently usable as a textbook

  20. Evolution of Edge Pedestal Profiles Over the L-H Transition

    Science.gov (United States)

    Sayer, M. S.; Stacey, W. M.; Floyd, J. P.; Groebner, R. J.

    2012-10-01

    The detailed time evolution of thermal diffusivities, electromagnetic forces, pressure gradients, particle pinch and momentum transport frequencies (which determine the diffusion coefficient) have been analyzed during the L-H transition in a DIII-D discharge. Density, temperature, rotation velocity and electric field profiles at times just before and after the L-H transition are analyzed in terms of these quantities. The analysis is based on the fluid particle balance, energy balance, force balance and heat conduction equations, as in Ref. [1], but with much greater time resolution and with account for thermal ion orbit loss. The variation of diffusive and non-diffusive transport over the L-H transition is determined from the variation in the radial force balance (radial electric field, VxB force, and pressure gradient) and the variation in the interpreted diffusive transport coefficients. 6pt [1] W.M. Stacey and R.J. Groebner, Phys. Plasmas 17, 112512 (2010).

  1. Relaxation processes in a lower disorder order transition diblock copolymer

    International Nuclear Information System (INIS)

    Sanz, Alejandro; Ezquerra, Tiberio A.; Nogales, Aurora; Hernández, Rebeca; Sprung, Michael

    2015-01-01

    The dynamics of lower disorder-order temperature diblock copolymer leading to phase separation has been observed by X ray photon correlation spectroscopy. Two different modes have been characterized. A non-diffusive mode appears at temperatures below the disorder to order transition, which can be associated to compositional fluctuations, that becomes slower as the interaction parameter increases, in a similar way to the one observed for diblock copolymers exhibiting phase separation upon cooling. At temperatures above the disorder to order transition T ODT , the dynamics becomes diffusive, indicating that after phase separation in Lower Disorder-Order Transition (LDOT) diblock copolymers, the diffusion of chain segments across the interface is the governing dynamics. As the segregation is stronger, the diffusive process becomes slower. Both observed modes have been predicted by the theory describing upper order-disorder transition systems, assuming incompressibility. However, the present results indicate that the existence of these two modes is more universal as they are present also in compressible diblock copolymers exhibiting a lower disorder-order transition. No such a theory describing the dynamics in LDOT block copolymers is available, and these experimental results may offer some hints to understanding the dynamics in these systems. The dynamics has also been studied in the ordered state, and for the present system, the non-diffusive mode disappears and only a diffusive mode is observed. This mode is related to the transport of segment in the interphase, due to the weak segregation on this system

  2. Air Pollution alongside Bike-Paths in Bogota - Colombia

    Directory of Open Access Journals (Sweden)

    Juan Felipe Franco

    2016-11-01

    Full Text Available The study we present in this paper aims at characterizing the range of fine particulate matter (PM2.5 and black carbon (BC concentrations to which bike-path users in Bogotá are exposed to. Using a bike equipped with a DustTrak and a micro-aethalometer we measured PM2.5 and BC concentration levels along bike-paths corridors, during weekdays and weekends. Experiments were conducted in fours streets, representing four typical configurations of bike-paths in the city. Traffic data for workdays was also available from local mobility authority. Results indicate that bike-paths users in Bogota are exposed to air pollution levels far exceeding the threshold values established as potentially dangerous for human health. Average concentrations for PM2.5 ranged between 80 and 136 ug/m3 in workdays and between 30 and 72 ug/m3 in weekends. BC mean concentrations were between 16 and 38 µg/m3 during workdays and in the range 10 to 32 µg/m3 during weekends. A statistically significant difference exists in the levels of pollutants concentrations measured during workdays and weekends for all the considered bike paths. According to our results, both traffic volume and diffusions conditions, which are affected by many factors including street geometry, affect bike-path user’s exposure levels. Taking into account the important role that bicycling is playing as an alternative transport mode in Latin American cities, we consider these results provide useful insights to increase the appreciation of the excessive bikers´ exposure to air pollution in Bogotá. Moreover, these findings contribute with technical elements that should lead to the inclusion of air quality variable when designing and planning sustainable urban mobility infrastructures.

  3. A path integral approach to the Hodgkin-Huxley model

    Science.gov (United States)

    Baravalle, Roman; Rosso, Osvaldo A.; Montani, Fernando

    2017-11-01

    To understand how single neurons process sensory information, it is necessary to develop suitable stochastic models to describe the response variability of the recorded spike trains. Spikes in a given neuron are produced by the synergistic action of sodium and potassium of the voltage-dependent channels that open or close the gates. Hodgkin and Huxley (HH) equations describe the ionic mechanisms underlying the initiation and propagation of action potentials, through a set of nonlinear ordinary differential equations that approximate the electrical characteristics of the excitable cell. Path integral provides an adequate approach to compute quantities such as transition probabilities, and any stochastic system can be expressed in terms of this methodology. We use the technique of path integrals to determine the analytical solution driven by a non-Gaussian colored noise when considering the HH equations as a stochastic system. The different neuronal dynamics are investigated by estimating the path integral solutions driven by a non-Gaussian colored noise q. More specifically we take into account the correlational structures of the complex neuronal signals not just by estimating the transition probability associated to the Gaussian approach of the stochastic HH equations, but instead considering much more subtle processes accounting for the non-Gaussian noise that could be induced by the surrounding neural network and by feedforward correlations. This allows us to investigate the underlying dynamics of the neural system when different scenarios of noise correlations are considered.

  4. Transverse single-file diffusion and enhanced longitudinal diffusion near a subcritical bifurcation

    Science.gov (United States)

    Dessup, Tommy; Coste, Christophe; Saint Jean, Michel

    2018-05-01

    A quasi-one-dimensional system of repelling particles undergoes a configurational phase transition when the transverse confining potential decreases. Below a threshold, it becomes energetically favorable for the system to adopt one of two staggered raw patterns, symmetric with respect to the system axis. This transition is a subcritical pitchfork bifurcation for short range interactions. As a consequence, the homogeneous zigzag pattern is unstable in a finite zigzag amplitude range [hC 1,hC 2] . We exhibit strong qualitative effects of the subcriticality on the thermal motions of the particles. When the zigzag amplitude is close enough to the limits hC 1 and hC 2, a transverse vibrational soft mode occurs which induces a strongly subdiffusive behavior of the transverse fluctuations, similar to single-file diffusion. On the contrary, the longitudinal fluctuations are enhanced, with a diffusion coefficient which is more than doubled. Conversely, a simple measurement of the thermal fluctuations allows a precise determination of the bifurcation thresholds.

  5. Quantum mechanical path integrals with Wiener measures for all polynomial Hamiltonians

    International Nuclear Information System (INIS)

    Klauder, J.R.; Daubechies, I.

    We construct arbitrary matrix elements of the quantum evolution operator for a wide class of self-adjoint canonical Hamiltonians, including those which are polynomial in the Heisenberg operators, as the limit of well-defined path integrals involving Wiener measure on phase space, as a diffusion constant diverges. A related construction achieves a similar result for an arbitrary spin Hamiltonian. (orig.)

  6. Path coefficient analysis of zinc dynamics in varying soil environment

    International Nuclear Information System (INIS)

    Rattan, R.K.; Phung, C.V.; Singhal, S.K.; Deb, D.L.; Singh, A.K.

    1994-01-01

    Influence of soil properties on labile zinc, as measured by diethylene-triamine pentaacetic acid (DTPA) and zinc-65, and self-diffusion coefficients of zinc was assessed on 22 surface soil samples varying widely in their characteristics following linear regression and path coefficient analysis techniques. DTPA extractable zinc could be predicted from organic carbon status and pH of the soil with a highly significant coefficient of determination (R 2 =0.84 ** ). Ninety seven per cent variation in isotopically exchangeable zinc was explained by pH, clay content and cation exchange capacity (CEC) of soil. The self-diffusion coefficients (DaZn and DpZn) and buffer power of zinc exhibited exponential relationship with soil properties, pH being the most dominant one. Soil properties like organic matter, clay content etc. exhibited indirect effects on zinc diffusion rates via pH only. (author). 13 refs., 6 tabs

  7. Evaluation of a multimode fiber optic low coherence interferometer for path length resolved Doppler measurments of diffuse light

    NARCIS (Netherlands)

    Varghese, Babu; Rajan, Vinayakrishnan; van Leeuwen, Ton; Steenbergen, Wiendelt

    2007-01-01

    The performance of a graded index multimode fiber optic low coherence Mach-Zehnder interferometer with phase modulation is analyzed. Investigated aspects were its ability to measure path length distributions and to perform path length resolved Doppler measurements of multiple scattered photons in a

  8. Evaluation of a multimode fiber optic low coherence interferometer for path length resolved Doppler measurements of diffuse light

    NARCIS (Netherlands)

    Varghese, Babu; Rajan, Vinayakrishnan; van Leeuwen, Ton G.; Steenbergen, Wiendelt

    2007-01-01

    The performance of a graded index multimode fiber optic low coherence Mach-Zehnder interferometer with phase modulation is analyzed. Investigated aspects were its ability to measure path length distributions and to perform path length resolved Doppler measurements of multiple scattered photons in a

  9. Study of Diffusion Bonding of 45 Steel through the Compacted Nickel Powder Layer

    Science.gov (United States)

    Zeer, G. M.; Zelenkova, E. G.; Temnykh, V. I.; Tokmin, A. M.; Shubin, A. A.; Koroleva, Yu. P.; Mikheev, A. A.

    2018-02-01

    The microstructure of the transition zone and powder spacer, the concentration distribution of chemical elements over the width of the diffusion-bonded joint, and microhardness of 45 steel-compacted Ni powder spacer-45 steel layered composites formed by diffusion bonding have been investigated. It has been shown that the relative spacer thickness χ compacting pressure of 500 MPa. The solid-state diffusion bonding is accompanied by sintering the nickel powder spacer and the formation of the transition zone between the spacer and steel. The transition zone consists of solid solution of nickel in the α-Fe phase and ordered solid solution of iron in nickel (FeNi3).

  10. Global diffusive fluxes of methane in marine sediments

    Science.gov (United States)

    Egger, Matthias; Riedinger, Natascha; Mogollón, José M.; Jørgensen, Bo Barker

    2018-06-01

    Anaerobic oxidation of methane provides a globally important, yet poorly constrained barrier for the vast amounts of methane produced in the subseafloor. Here we provide a global map and budget of the methane flux and degradation in diffusion-controlled marine sediments in relation to the depth of the methane oxidation barrier. Our new budget suggests that 45-61 Tg of methane are oxidized with sulfate annually, with approximately 80% of this oxidation occurring in continental shelf sediments (methane in steady-state diffusive sediments, we calculate that 3-4% of the global organic carbon flux to the seafloor is converted to methane. We further report a global imbalance of diffusive methane and sulfate fluxes into the sulfate-methane transition with no clear trend with respect to the corresponding depth of the methane oxidation barrier. The observed global mean net flux ratio between sulfate and methane of 1.4:1 indicates that, on average, the methane flux to the sulfate-methane transition accounts for only 70% of the sulfate consumption in the sulfate-methane transition zone of marine sediments.

  11. Path Dependency

    OpenAIRE

    Mark Setterfield

    2015-01-01

    Path dependency is defined, and three different specific concepts of path dependency – cumulative causation, lock in, and hysteresis – are analyzed. The relationships between path dependency and equilibrium, and path dependency and fundamental uncertainty are also discussed. Finally, a typology of dynamical systems is developed to clarify these relationships.

  12. Adsorbate Diffusion on Transition Metal Nanoparticles

    Science.gov (United States)

    2015-01-01

    correlation is a Bronsted-Evans-Polanyi ( BEP )- type of correlation, similar to other BEP correlations established earlier for surface-catalyzed bond- breaking...bond-making reactions.6-9 The universal BEP -type correlation is independent of the nature of the adsorbed species and that of the metal surface. For...a certain class of surface-catalyzed reactions, the existence of a BEP -type correlation reflects a similarity between the geometry of the transition

  13. Youth Transition to Employment in Vietnam: A Vulnerable Path

    Science.gov (United States)

    Tran, Thi Tuyet

    2018-01-01

    Literature suggests that educational attainment is one of the significant factors affecting youth transition to work. The process of capital accumulation through education is suggested as the key marker of social inclusion and exclusion. This paper compares the educational attainment among youth in Vietnam with their status in employment. It uses…

  14. Stochastic models for surface diffusion of molecules

    Energy Technology Data Exchange (ETDEWEB)

    Shea, Patrick, E-mail: patrick.shea@dal.ca; Kreuzer, Hans Jürgen [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada)

    2014-07-28

    We derive a stochastic model for the surface diffusion of molecules, starting from the classical equations of motion for an N-atom molecule on a surface. The equation of motion becomes a generalized Langevin equation for the center of mass of the molecule, with a non-Markovian friction kernel. In the Markov approximation, a standard Langevin equation is recovered, and the effect of the molecular vibrations on the diffusion is seen to lead to an increase in the friction for center of mass motion. This effective friction has a simple form that depends on the curvature of the lowest energy diffusion path in the 3N-dimensional coordinate space. We also find that so long as the intramolecular forces are sufficiently strong, memory effects are usually not significant and the Markov approximation can be employed, resulting in a simple one-dimensional model that can account for the effect of the dynamics of the molecular vibrations on the diffusive motion.

  15. Positron annihilation in solids: positronium diffusion

    International Nuclear Information System (INIS)

    Paulin, R.

    1969-04-01

    The existence of two slow components in life-time spectrum of positron annihilation in silicium, aluminium and alkaline-earth oxides powders is established. These two long mean-lives ≅ 10 -9 s and ≅ 10 -7 s result from annihilation, inside and outside the grains respectively, of ortho-positronium formed in defects present in ionic crystals investigated. Dynamic behaviour of Ps, so revealed, is analyzed in terms of diffusion in excellent agreement with experiment. Diffusion constants of the order of 10 -4 cm 2 sec -1 and mean path before annihilation from 50 to 300 Angstrom are measured. From 100 to 500 K the temperature influence upon diffusion process is effective only in SiO 2 where activation energy is found about 10 -2 eV. The p-Ps zero point energy evaluated by angular correlation gives the order of magnitude for defects dimensions and diffusion mean-time. Finally, o-Ps behaviour in space between grains, where its interaction with atmospheric gases can be only detected, is analysed. (author) [fr

  16. Locating the rate-limiting step for the interaction of hydrogen with Mg(0001) using density-functional theory calculations and rate theory

    DEFF Research Database (Denmark)

    Vegge, Tejs

    2004-01-01

    The dissociation of molecular hydrogen on a Mgs0001d surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located usi...... to be rate-limiting for the ab- and desorption of hydrogen, respectively. Zero-point energy contributions are found to be substantial for the diffusion of atomic hydrogen, but classical rates are still found to be within an order of magnitude at room temperature.......The dissociation of molecular hydrogen on a Mgs0001d surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located using...

  17. Quivers of Bound Path Algebras and Bound Path Coalgebras

    Directory of Open Access Journals (Sweden)

    Dr. Intan Muchtadi

    2010-09-01

    Full Text Available bras and coalgebras can be represented as quiver (directed graph, and from quiver we can construct algebras and coalgebras called path algebras and path coalgebras. In this paper we show that the quiver of a bound path coalgebra (resp. algebra is the dual quiver of its bound path algebra (resp. coalgebra.

  18. Fractional path planning and path tracking

    International Nuclear Information System (INIS)

    Melchior, P.; Jallouli-Khlif, R.; Metoui, B.

    2011-01-01

    This paper presents the main results of the application of fractional approach in path planning and path tracking. A new robust path planning design for mobile robot was studied in dynamic environment. The normalized attractive force applied to the robot is based on a fictitious fractional attractive potential. This method allows to obtain robust path planning despite robot mass variation. The danger level of each obstacles is characterized by the fractional order of the repulsive potential of the obstacles. Under these conditions, the robot dynamic behavior was studied by analyzing its X - Y path planning with dynamic target or dynamic obstacles. The case of simultaneously mobile obstacles and target is also considered. The influence of the robot mass variation is studied and the robustness analysis of the obtained path shows the robustness improvement due to the non integer order properties. Pre shaping approach is used to reduce system vibration in motion control. Desired systems inputs are altered so that the system finishes the requested move without residual vibration. This technique, developed by N.C. Singer and W.P.Seering, is used for flexible structure control, particularly in the aerospace field. In a previous work, this method was extended for explicit fractional derivative systems and applied to second generation CRONE control, the robustness was also studied. CRONE (the French acronym of C ommande Robuste d'Ordre Non Entier ) control system design is a frequency-domain based methodology using complex fractional integration.

  19. Light refraction in PbMgsub(1/3)Nbsub(2/3)Osub(3) ferroelectric with a diffuse phase transition

    International Nuclear Information System (INIS)

    Korshunov, O.Yu.; Markovin, P.A.; Pisarev, R.V.

    1983-01-01

    In PbMgsub(1/2)Nbsub(2/3)Osub(3) ferroelectric with a diffuse phase transition refractive indeX variations with temperature are studied for two wavelengths of 0.63 and 0.44 μm in the 140-600 K temperature range, and refractive index dispersion is measured at room temperature. A broad smooth peak of rate of light refraction temperation changes in the 300-310 K range that coincides with the previously observed by other authors on the temperatUre dependence of microwave dielectric permittivity. A refractive properties anomaly is also observed at 156 K that is related with another phase transition at this temperature. Mechanisms of refractive index thermal variations are analyzed and a ferroelectric contribution into light refraction that equals approximately 4x10 -2 at 140 K is found. The contribution remains up to 600 K due to polarization fluctuations. It is shown that within the frames of dispersion theory the effect of ferroelectric ordering on light refraction can be explained by changes of both frequency and effective oscillator force

  20. Diffusion near buildings as determined from atmospheric tracer experiments. Technical report

    Energy Technology Data Exchange (ETDEWEB)

    Sagendorf, J.F.; Ricks, N.R.; Start, G.E.; Dickson, C.R.

    1980-09-01

    Data from the innermost arcs and roof top samplers of the Rancho Seco and EOCR field studies were used to examine diffusion close to a building. The minimum length plume paths were determined from each release location to each sampler position at these two test sites. Measured concentrations, normalized by source strength (C/Q), were plotted versus plume path length and an envelope containing 95% of the measured values of C/Q was determined. The curves from the two sites were similar in shape and implied three zones of diffusion. Comparisons were also made with current NRC methods for predicting maximum expected concentrations close to a building. The NRC model overestimated concentrations in all but one case. The model was generally within an order of magnitude at EOCR, and within two orders of magnitude at Rancho Seco.

  1. Dynamic Testing of the NASA Hypersonic Project Combined Cycle Engine Testbed for Mode Transition Experiments

    Science.gov (United States)

    2011-01-01

    NASA is interested in developing technology that leads to more routine, safe, and affordable access to space. Access to space using airbreathing propulsion systems has potential to meet these objectives based on Airbreathing Access to Space (AAS) system studies. To this end, the NASA Fundamental Aeronautics Program (FAP) Hypersonic Project is conducting fundamental research on a Turbine Based Combined Cycle (TBCC) propulsion system. The TBCC being studied considers a dual flow-path inlet system. One flow-path includes variable geometry to regulate airflow to a turbine engine cycle. The turbine cycle provides propulsion from take-off to supersonic flight. The second flow-path supports a dual-mode scramjet (DMSJ) cycle which would be initiated at supersonic speed to further accelerate the vehicle to hypersonic speed. For a TBCC propulsion system to accelerate a vehicle from supersonic to hypersonic speed, a critical enabling technology is the ability to safely and effectively transition from the turbine to the DMSJ-referred to as mode transition. To experimentally test methods of mode transition, a Combined Cycle Engine (CCE) Large-scale Inlet testbed was designed with two flow paths-a low speed flow-path sized for a turbine cycle and a high speed flow-path designed for a DMSJ. This testbed system is identified as the CCE Large-Scale Inlet for Mode Transition studies (CCE-LIMX). The test plan for the CCE-LIMX in the NASA Glenn Research Center (GRC) 10- by 10-ft Supersonic Wind Tunnel (10x10 SWT) is segmented into multiple phases. The first phase is a matrix of inlet characterization (IC) tests to evaluate the inlet performance and establish the mode transition schedule. The second phase is a matrix of dynamic system identification (SysID) experiments designed to support closed-loop control development at mode transition schedule operating points for the CCE-LIMX. The third phase includes a direct demonstration of controlled mode transition using a closed loop control

  2. Proof of the path integral representation of the nonlinear Fokker-Planck equation by means of Fourier series

    International Nuclear Information System (INIS)

    Dekker, H.

    1978-01-01

    The lagrangian for the action occurring in the path integral solution of the nonlinear Fokker-Planck equation with constant diffusion function is derived by means of a straightforward Fourier series analysis. In this manner the path between the prepoint and the postpoint in the short time propagator is not restricted a priori to the usually considered straight line. Earlier results by Graham, Stratonovich, Horsthemke and Back, and the author's are recovered and thus put on much safer ground. (Auth.)

  3. Complex Diffusion Mechanisms for Li in Feldspar: Re-thinking Li-in-Plag Geospeedometry

    Science.gov (United States)

    Holycross, M.; Watson, E. B.

    2017-12-01

    In recent years, the lithium isotope system has been applied to model processes in a wide variety of terrestrial environments. In igneous settings, Li diffusion gradients have been frequently used to time heating episodes. Lithium partitioning behavior during decompression or cooling events drives Li transfer between phases, but the extent of Li exchange may be limited by its diffusion rate in geologic materials. Lithium is an exceptionally fast diffuser in silicate media, making it uniquely suited to record short-lived volcanic phenomena. The Li-in-plagioclase geospeedometer is often used to time explosive eruptions by applying laboratory-calibrated Li diffusion coefficients to model concentration profiles in magmatic feldspar samples. To quantify Li transport in natural scenarios, experimental measurements are needed that account for changing temperature and oxygen fugacity as well as different feldspar compositions and crystallographic orientation. Ambient pressure experiments were run at RPI to diffuse Li from a powdered spodumene source into polished sanidine, albite, oligoclase or anorthite crystals over the temperature range 500-950 ºC. The resulting 7Li concentration gradients developed in the mineral specimens were evaluated using laser ablation ICP-MS. The new data show that Li diffusion in all feldspar compositions simultaneously operates by both a "fast" and "slow" diffusion mechanism. Fast path diffusivities are similar to those found by Giletti and Shanahan [1997] for Li diffusion in plagioclase and are typically 10 to 20 times greater than slow path diffusivities. Lithium concentration gradients in the feldspar experiments plot in the shape of two superimposed error function curves with the slow diffusion regime in the near-surface of the crystal. Lithium diffusion is most sluggish in sanidine and is significantly faster in the plagioclase feldspars. It is still unclear what diffusion mechanism operates in nature, but the new measurements may impact

  4. Foundations and latest advances in replica exchange transition interface sampling

    NARCIS (Netherlands)

    Cabriolu, R.; Refsnes, K.M.S; Bolhuis, P.G.; van Erp, T.S.

    2017-01-01

    Nearly 20 years ago, transition path sampling (TPS) emerged as an alternative method to free energy based approaches for the study of rare events such as nucleation, protein folding, chemical reactions, and phase transitions. TPS effectively performs Monte Carlo simulations with relatively short

  5. Rapid diffusion of molybdenum trace contamination in silicon

    International Nuclear Information System (INIS)

    Tobin, S.P.; Greenwald, A.C.; Wolfson, R.G.; Meier, D.L.; Drevinsky, P.J.

    1985-01-01

    Molybdenum contamination has been detected in silicon epitaxial layers and substrate wafers after processing in any one of several epitaxial silicon reactors. Greatly reduced minority carrier diffusion lengths and lifetimes are consistent with Mo concentrations measured by DLTS in the 10 12 and 10 13 cm -3 ranges. Depth profiling of diffusion length and the Mo deep level show much greater penetration than expected from previous reports of Mo as a slow diffuser. The data indicate a lower limit of 10 -8 cm 2 /sec for the diffusion coefficient of Mo in silicon at 1200 0 C, consistent with high diffusivities measured for other transition metals

  6. Minimum free-energy paths for the self-organization of polymer brushes.

    Science.gov (United States)

    Gleria, Ignacio; Mocskos, Esteban; Tagliazucchi, Mario

    2017-03-22

    A methodology to calculate minimum free-energy paths based on the combination of a molecular theory and the improved string method is introduced and applied to study the self-organization of polymer brushes under poor solvent conditions. Polymer brushes in a poor solvent cannot undergo macroscopic phase separation due to the physical constraint imposed by the grafting points; therefore, they microphase separate forming aggregates. Under some conditions, the theory predicts that the homogeneous brush and the aggregates can exist as two different minima of the free energy. The theoretical methodology introduced in this work allows us to predict the minimum free-energy path connecting these two minima as well as the morphology of the system along the path. It is shown that the transition between the homogeneous brush and the aggregates may involve a free-energy barrier or be barrierless depending on the relative stability of the two morphologies and the chain length and grafting density of the polymer. In the case where a free-energy barrier exists, one of the morphologies is a metastable structure and, therefore, the properties of the brush as the quality of the solvent is cycled are expected to display hysteresis. The theory is also applied to study the adhesion/deadhesion transition between two opposing surfaces modified by identical polymer brushes and it is shown that this process may also require surpassing a free-energy barrier.

  7. Location Prediction Based on Transition Probability Matrices Constructing from Sequential Rules for Spatial-Temporal K-Anonymity Dataset

    Science.gov (United States)

    Liu, Zhao; Zhu, Yunhong; Wu, Chenxue

    2016-01-01

    Spatial-temporal k-anonymity has become a mainstream approach among techniques for protection of users’ privacy in location-based services (LBS) applications, and has been applied to several variants such as LBS snapshot queries and continuous queries. Analyzing large-scale spatial-temporal anonymity sets may benefit several LBS applications. In this paper, we propose two location prediction methods based on transition probability matrices constructing from sequential rules for spatial-temporal k-anonymity dataset. First, we define single-step sequential rules mined from sequential spatial-temporal k-anonymity datasets generated from continuous LBS queries for multiple users. We then construct transition probability matrices from mined single-step sequential rules, and normalize the transition probabilities in the transition matrices. Next, we regard a mobility model for an LBS requester as a stationary stochastic process and compute the n-step transition probability matrices by raising the normalized transition probability matrices to the power n. Furthermore, we propose two location prediction methods: rough prediction and accurate prediction. The former achieves the probabilities of arriving at target locations along simple paths those include only current locations, target locations and transition steps. By iteratively combining the probabilities for simple paths with n steps and the probabilities for detailed paths with n-1 steps, the latter method calculates transition probabilities for detailed paths with n steps from current locations to target locations. Finally, we conduct extensive experiments, and correctness and flexibility of our proposed algorithm have been verified. PMID:27508502

  8. Observation of the transition from diffusive regime to ballistic regime of the 2DEG transport property in Al xGa1-xN/GaN heterostructures

    International Nuclear Information System (INIS)

    Han, K.; Shen, B.; Tang, N.; Tang, Y.Q.; He, X.W.; Qin, Z.X.; Yang, Z.J.; Zhang, G.Y.; Lin, T.; Zhu, B.; Zhou, W.Z.; Chu, J.H.

    2007-01-01

    Electron-electron interaction effect of the two-dimensional electron gas (2DEG) in Al x Ga 1-x N/GaN heterostructures has been investigated by means of magnetotransport measurements at low temperatures. From the temperature dependence of the longitudinal conductivity of the heterostructures, a clear transition region has been observed. Based on the theoretical analysis, we conclude that this region corresponds to the transition from the diffusive regime to the ballistic regime of the 2DEG transport property. The interaction constant is determined to be -0.423, which is consistent with the theoretical prediction. However, the critical temperature for the transition, which is 8 K in Al x Ga 1-x N/GaN heterostructures, is much higher than the theoretical prediction

  9. Localization and Ballistic Diffusion for the Tempered Fractional Brownian-Langevin Motion

    Science.gov (United States)

    Chen, Yao; Wang, Xudong; Deng, Weihua

    2017-10-01

    This paper discusses the tempered fractional Brownian motion (tfBm), its ergodicity, and the derivation of the corresponding Fokker-Planck equation. Then we introduce the generalized Langevin equation with the tempered fractional Gaussian noise for a free particle, called tempered fractional Langevin equation (tfLe). While the tfBm displays localization diffusion for the long time limit and for the short time its mean squared displacement (MSD) has the asymptotic form t^{2H}, we show that the asymptotic form of the MSD of the tfLe transits from t^2 (ballistic diffusion for short time) to t^{2-2H}, and then to t^2 (again ballistic diffusion for long time). On the other hand, the overdamped tfLe has the transition of the diffusion type from t^{2-2H} to t^2 (ballistic diffusion). The tfLe with harmonic potential is also considered.

  10. A GENERALIZED TWO-COMPONENT MODEL OF SOLAR WIND TURBULENCE AND AB INITIO DIFFUSION MEAN-FREE PATHS AND DRIFT LENGTHSCALES OF COSMIC RAYS

    Energy Technology Data Exchange (ETDEWEB)

    Wiengarten, T.; Fichtner, H.; Kleimann, J.; Scherer, K. [Institut für Theoretische Physik IV, Ruhr-Universität Bochum (Germany); Oughton, S. [Department of Mathematics, University of Waikato, Hamilton 3240 (New Zealand); Engelbrecht, N. E. [Center for Space Research, North-West University, Potchefstroom 2520 (South Africa)

    2016-12-10

    We extend a two-component model for the evolution of fluctuations in the solar wind plasma so that it is fully three-dimensional (3D) and also coupled self-consistently to the large-scale magnetohydrodynamic equations describing the background solar wind. The two classes of fluctuations considered are a high-frequency parallel-propagating wave-like piece and a low-frequency quasi-two-dimensional component. For both components, the nonlinear dynamics is dominanted by quasi-perpendicular spectral cascades of energy. Driving of the fluctuations by, for example, velocity shear and pickup ions is included. Numerical solutions to the new model are obtained using the Cronos framework, and validated against previous simpler models. Comparing results from the new model with spacecraft measurements, we find improved agreement relative to earlier models that employ prescribed background solar wind fields. Finally, the new results for the wave-like and quasi-two-dimensional fluctuations are used to calculate ab initio diffusion mean-free paths and drift lengthscales for the transport of cosmic rays in the turbulent solar wind.

  11. A GENERALIZED TWO-COMPONENT MODEL OF SOLAR WIND TURBULENCE AND AB INITIO DIFFUSION MEAN-FREE PATHS AND DRIFT LENGTHSCALES OF COSMIC RAYS

    International Nuclear Information System (INIS)

    Wiengarten, T.; Fichtner, H.; Kleimann, J.; Scherer, K.; Oughton, S.; Engelbrecht, N. E.

    2016-01-01

    We extend a two-component model for the evolution of fluctuations in the solar wind plasma so that it is fully three-dimensional (3D) and also coupled self-consistently to the large-scale magnetohydrodynamic equations describing the background solar wind. The two classes of fluctuations considered are a high-frequency parallel-propagating wave-like piece and a low-frequency quasi-two-dimensional component. For both components, the nonlinear dynamics is dominanted by quasi-perpendicular spectral cascades of energy. Driving of the fluctuations by, for example, velocity shear and pickup ions is included. Numerical solutions to the new model are obtained using the Cronos framework, and validated against previous simpler models. Comparing results from the new model with spacecraft measurements, we find improved agreement relative to earlier models that employ prescribed background solar wind fields. Finally, the new results for the wave-like and quasi-two-dimensional fluctuations are used to calculate ab initio diffusion mean-free paths and drift lengthscales for the transport of cosmic rays in the turbulent solar wind.

  12. Langevin diffusions on the torus

    DEFF Research Database (Denmark)

    García-Portugués, Eduardo; Sørensen, Michael; Mardia, Kanti V.

    2018-01-01

    We introduce stochastic models for continuous-time evolution of angles and develop their estimation. We focus on studying Langevin diffusions with stationary distributions equal to well-known distributions from directional statistics, since such diffusions can be regarded as toroidal analogues......) a likelihood based on the stationary distribution; (ii) toroidal adaptations of the Euler and Shoji–Ozaki pseudo-likelihoods; (iii) a likelihood based on a specific approximation to the transition density of the wrapped normal process. A simulation study compares, in dimensions one and two, the approximate...

  13. Estimating the daily solar irradiation on building roofs and facades using Blender Cycles path tracing algorithm

    Directory of Open Access Journals (Sweden)

    Ilba Mateusz

    2016-01-01

    Full Text Available The paper presents the development of an daily solar irradiation algorithm with application of the free software Blender. Considerable attention was paid to the possibilities of simulation of reflections of direct and diffuse solar radiation. For this purpose, the rendering algorithm “Cycles” was used, based on the principle of bi-directional path tracing – tracing random paths of light beams. The value of global radiation in this study is the sum of four components: direct beam radiation, reflected beam radiation, diffuse radiation and reflected diffuse radiation. The developed algorithm allows calculation of solar irradiation for all elements of the 3D model created in Blender, or imported from an external source. One minute is the highest possible time resolution of the analysis, while the accuracy is dependent on the resolution of textures defined for each element of a 3D object. The analysed data is stored in the form of textures that in the algorithm are converted to the value of solar radiance. The result of the analysis is visualization, which shows the distribution of daily solar irradiation on all defined elements of the 3D model.

  14. Path-sum solution of the Weyl quantum walk in 3 + 1 dimensions

    Science.gov (United States)

    D'Ariano, G. M.; Mosco, N.; Perinotti, P.; Tosini, A.

    2017-10-01

    We consider the Weyl quantum walk in 3+1 dimensions, that is a discrete-time walk describing a particle with two internal degrees of freedom moving on a Cayley graph of the group , which in an appropriate regime evolves according to Weyl's equation. The Weyl quantum walk was recently derived as the unique unitary evolution on a Cayley graph of that is homogeneous and isotropic. The general solution of the quantum walk evolution is provided here in the position representation, by the analytical expression of the propagator, i.e. transition amplitude from a node of the graph to another node in a finite number of steps. The quantum nature of the walk manifests itself in the interference of the paths on the graph joining the given nodes. The solution is based on the binary encoding of the admissible paths on the graph and on the semigroup structure of the walk transition matrices. This article is part of the themed issue `Second quantum revolution: foundational questions'.

  15. Novel type of chimera spiral waves arising from decoupling of a diffusible component

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Xiaodong; Yang, Tao; Liu, Yang; Zhao, Yuemin; Gao, Qingyu, E-mail: epstein@brandeis.edu, E-mail: gaoqy@cumt.edu.cn [College of Chemical Engineering, China University of Mining and Technology, Xuzhou 221008 (China); Epstein, Irving R., E-mail: epstein@brandeis.edu, E-mail: gaoqy@cumt.edu.cn [Department of Chemistry and Volen Center for Complex Systems, MS 015, Brandeis University, Waltham, Massachusetts 02454-9110 (United States)

    2014-07-14

    Spiral waves composed of coherent traveling waves surrounding a core containing stochastically distributed stationary areas are found in numerical simulations of a three-variable reaction-diffusion system with one diffusible species. In the spiral core, diffusion of this component (w) mediates transitions between dynamic states of the subsystem formed by the other two components, whose dynamics is more rapid than that of w. Diffusive coupling between adjacent sites can be “on” or “off” depending on the subsystem state. The incoherent structures in the spiral core are produced by this decoupling of the slow diffusive component from the fast non-diffusing subsystem. The phase diagram reveals that the region of incoherent behavior in chimera spirals grows drastically, leading to modulation and breakup of the spirals, in the transition zones between 1{sup n-1} and 1{sup n} local mixed-mode oscillations.

  16. Numerical calculation of the tensor of diffusion in the nuclear reactor cells by Monte-Carlo method

    International Nuclear Information System (INIS)

    Gorodkov, S.S.; Kalugin, M.A.

    2009-01-01

    New algorithm based on the sequential application of the RMS path method has been proposed for the diffusion constants calculation. The offered algorithm conforms to the diffusion constants calculation in arbitrary segments of nuclear reactors without detail description of geometry, dependence of cross-sections from energy or neutron scattering anisotropy by kernel medium. The proposed algorithm is used for the diffusion constants calculation in uranium-graphite reactor sells

  17. Diffusion-stress coupling in liquid phase during rapid solidification of binary mixtures

    International Nuclear Information System (INIS)

    Sobolev, S.L.

    2014-01-01

    An analytical model has been developed to describe the diffusion-viscous stress coupling in the liquid phase during rapid solidification of binary mixtures. The model starts with a set of evolution equations for diffusion flux and viscous pressure tensor, based on extended irreversible thermodynamics. It has been demonstrated that the diffusion-stress coupling leads to non-Fickian diffusion effects in the liquid phase. With only diffusive dynamics, the model results in the nonlocal diffusion equations of parabolic type, which imply the transition to complete solute trapping only asymptotically at an infinite interface velocity. With the wavelike dynamics, the model leads to the nonlocal diffusion equations of hyperbolic type and describes the transition to complete solute trapping and diffusionless solidification at a finite interface velocity in accordance with experimental data and molecular dynamic simulation. -- Highlights: •We propose the diffusion-stress coupling model for binary solidification. •The coupling arises at deep undercooling. •With diffusive dynamics, the models result in parabolic transfer equations. •With the wavelike dynamics, the models lead to hyperbolic transfer equations. •The coupling strongly affects the solute partition coefficient

  18. The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile.

    Science.gov (United States)

    Zhu, Linggang; Hu, Qing-Miao; Yang, Rui

    2014-02-05

    By applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (VO) in rutile was investigated. With U = 4.5 eV, the positions of defect states in the bandgap were correctly reproduced. The unbonded electrons generated by taking out one neutral oxygen atom are spin parallel and mainly localized on the Ti atoms near VO, giving rise to a magnetic moment of 2 μB, in agreement with the experimental finding. With regard to the migration barrier of VO, surprisingly, we found that U = 4.5 eV only changed the value of the energy barrier by ±0.15 eV, depending on the diffusion path. The most probable diffusion path (along [110]) is the same as that calculated by using the traditional GGA functional. To validate the GGA + U method itself, a hybrid functional with a smaller supercell was used, and the trend of the more probable diffusion path was not changed. In this regard, the traditional GGA functional might still be reliable in the study of intrinsic-defect transportation in rutile. Analyzing the atomic distortion and density of states of the transition states for different diffusion paths, we found that the anisotropy of the diffusion could be rationalized according to the various atomic relaxations and the different positions of the valence bands relative to the Fermi level of the transition states.

  19. Photoacoustic investigation of glass transition in AsxTe1-x glasses

    International Nuclear Information System (INIS)

    Madhusoodanan, K.N.; Nandakumar, K.; Philip, J.; Titus, S.S.K.; Asokan, S.; Gopal, E.S.R.

    1989-01-01

    Photoacoustic (Pa) technique is used to study glass transition and temperature dependence of thermal diffusivity in As x Te 1-x glasses with 0.25 ≤ x ≤ 0.60. PA amplitude goes through a minimum and the phase shows a maximum at glass transition temperature T g . The variation of thermal diffusivity with temperature shows sharp decrease near T g . The variation of thermal diffusivity with composition shows maximum at x = 0.40 for all temperatures T ≤ T g . (author)

  20. Feynman's path integrals and Bohm's particle paths

    International Nuclear Information System (INIS)

    Tumulka, Roderich

    2005-01-01

    Both Bohmian mechanics, a version of quantum mechanics with trajectories, and Feynman's path integral formalism have something to do with particle paths in space and time. The question thus arises how the two ideas relate to each other. In short, the answer is, path integrals provide a re-formulation of Schroedinger's equation, which is half of the defining equations of Bohmian mechanics. I try to give a clear and concise description of the various aspects of the situation. (letters and comments)

  1. Magnetic diffuse scattering: a theorist's perspective

    International Nuclear Information System (INIS)

    Long, M.W.

    1996-01-01

    We attempt to show that magnetic diffuse scattering is the natural probe for frustrated antiferromagnetism. Comparison between nuclear and magnetic diffuse scattering compares the range of atomic clustering with the range of the magnetic impurity. At low temperature frustration is expected to lead to large differences which are a natural signature for the relevance of such frustration effects. We provide some elementary examples in first-row transition metals which display fairly dramatic effects. (author) 11 figs., tabs., 8 refs

  2. Multi-Dimensional Path Queries

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    1998-01-01

    to create nested path structures. We present an SQL-like query language that is based on path expressions and we show how to use it to express multi-dimensional path queries that are suited for advanced data analysis in decision support environments like data warehousing environments......We present the path-relationship model that supports multi-dimensional data modeling and querying. A path-relationship database is composed of sets of paths and sets of relationships. A path is a sequence of related elements (atoms, paths, and sets of paths). A relationship is a binary path...

  3. High-Temperature Thermal Diffusivity Measurements of Silicate Glasses

    Science.gov (United States)

    Pertermann, M.; Hofmeister, A. M.; Whittington, A. G.; Spera, F. J.; Zayac, J.

    2005-12-01

    Transport of heat in geologically relevant materials is of great interest because of its key role in heat transport, magmatism and volcanic activity on Earth. To better understand the thermal properties of magmatic materials at high temperatures, we measured the thermal diffusivity of four synthetic end-member silicate glasses with the following compositions: albite (NaAlSi3O8), orthoclase (KAlSi3O8), anorthite (CaAl2Si2O8), and diopside (CaMgSi2O6). Thermal diffusivity measurements were conducted with the laser-flash technique and data were acquired from room temperature to a maximum temperature near 1100°C, depending on the glass transition temperature. The presence of sub-mm sized bubbles in one of the orthoclase samples had no discernable effect on measured diffusivities. At room temperature, the three feldspar-type glasses have thermal diffusivity (D) values of 0.58-0.61 mm2/s, whereas the diopside glass has 0.52 mm2/s. With increasing temperature, D decreases by 5-10% (relative) for all samples and becomes virtually constant at intermediate temperatures. At higher temperatures, the anorthite and diopside glasses exhibit significant drops in thermal diffusivity over a 50-100°C interval, correlating with previously published heat capacity changes near the glass transition for these compositions. For anorthite, D (in mm2/s) decreases from 0.48 at 750-860°C to 0.36 at 975-1075°C; for diopside, D changes from 0.42 at 630-750°C to 0.30 at 850-910°C, corresponding to relative drops of 24 and 29%, respectively. Albite and orthoclase glasses do not exhibit this change and also lack significant changes in heat capacity near the glass transition. Instead, D is constant at 400-800°C for albite, and for orthoclase values go through a minimum at 500-600°C before increasing slightly towards 1100°C but it never exceeds the room temperature D. Our data on thermal diffusivity correlate closely with other thermophysical properties. Thus, at least in case of simple

  4. Path integral approach for electron transport in disturbed magnetic field lines

    Energy Technology Data Exchange (ETDEWEB)

    Kanno, Ryutaro; Nakajima, Noriyoshi; Takamaru, Hisanori

    2002-05-01

    A path integral method is developed to investigate statistical property of an electron transport described as a Langevin equation in a statically disturbed magnetic field line structure; especially a transition probability of electrons strongly tied to field lines is considered. The path integral method has advantages that 1) it does not include intrinsically a growing numerical error of an orbit, which is caused by evolution of the Langevin equation under a finite calculation accuracy in a chaotic field line structure, and 2) it gives a method of understanding the qualitative content of the Langevin equation and assists to expect statistical property of the transport. Monte Carlo calculations of the electron distributions under both effects of chaotic field lines and collisions are demonstrated to comprehend above advantages through some examples. The mathematical techniques are useful to study statistical properties of various phenomena described as Langevin equations in general. By using parallel generators of random numbers, the Monte Carlo scheme to calculate a transition probability can be suitable for a parallel computation. (author)

  5. Information spread of emergency events: path searching on social networks.

    Science.gov (United States)

    Dai, Weihui; Hu, Hongzhi; Wu, Tunan; Dai, Yonghui

    2014-01-01

    Emergency has attracted global attentions of government and the public, and it will easily trigger a series of serious social problems if it is not supervised effectively in the dissemination process. In the Internet world, people communicate with each other and form various virtual communities based on social networks, which lead to a complex and fast information spread pattern of emergency events. This paper collects Internet data based on data acquisition and topic detection technology, analyzes the process of information spread on social networks, describes the diffusions and impacts of that information from the perspective of random graph, and finally seeks the key paths through an improved IBF algorithm. Application cases have shown that this algorithm can search the shortest spread paths efficiently, which may help us to guide and control the information dissemination of emergency events on early warning.

  6. Information Spread of Emergency Events: Path Searching on Social Networks

    Directory of Open Access Journals (Sweden)

    Weihui Dai

    2014-01-01

    Full Text Available Emergency has attracted global attentions of government and the public, and it will easily trigger a series of serious social problems if it is not supervised effectively in the dissemination process. In the Internet world, people communicate with each other and form various virtual communities based on social networks, which lead to a complex and fast information spread pattern of emergency events. This paper collects Internet data based on data acquisition and topic detection technology, analyzes the process of information spread on social networks, describes the diffusions and impacts of that information from the perspective of random graph, and finally seeks the key paths through an improved IBF algorithm. Application cases have shown that this algorithm can search the shortest spread paths efficiently, which may help us to guide and control the information dissemination of emergency events on early warning.

  7. Polygonal-path approximations on the path spaces of quantum-mechanical systems: properties of the polygonal paths

    International Nuclear Information System (INIS)

    Exner, P.; Kolerov, G.I.

    1981-01-01

    Properties of the subset of polygonal paths in the Hilbert space H of paths referring to a d-dimensional quantum-mechanical system are examined. Using the reproduction kernel technique we prove that each element of H is approximated by polygonal paths uniformly with respect to the ''norm'' of time-interval partitions. This result will be applied in the second part of the present paper to prove consistency of the uniform polygonal-path extension of the Feynman maps [ru

  8. Diffusive-to-ballistic transition of the modulated heat transport in a rarefied air chamber

    Directory of Open Access Journals (Sweden)

    C. L. Gomez-Heredia

    2017-01-01

    Full Text Available Modulated heat transfer in air subject to pressures from 760 Torr to 10-4 Torr is experimentally studied by means of a thermal-wave resonant cavity placed in a vacuum chamber. This is done through the analysis of the amplitude and phase delay of the photothermal signal as a function of the cavity length and pressure through of the Knudsen’s number. The viscous, transitional, and free molecular regimes of heat transport are observed for pressures P>1.5 Torr, 25 mTorrdiffusive and ballistic heat transport.

  9. Energy balance in the solar transition region. I - Hydrostatic thermal models with ambipolar diffusion

    Science.gov (United States)

    Fontenla, J. M.; Avrett, E. H.; Loeser, R.

    1990-01-01

    The energy balance in the lower transition region is analyzed by constructing theoretical models which satisfy the energy balance constraint. The energy balance is achieved by balancing the radiative losses and the energy flowing downward from the corona. This energy flow is mainly in two forms: conductive heat flow and hydrogen ionization energy flow due to ambipolar diffusion. Hydrostatic equilibrium is assumed, and, in a first calculation, local mechanical heating and Joule heating are ignored. In a second model, some mechanical heating compatible with chromospheric energy-balance calculations is introduced. The models are computed for a partial non-LTE approach in which radiation departs strongly from LTE but particles depart from Maxwellian distributions only to first order. The results, which apply to cases where the magnetic field is either absent, or uniform and vertical, are compared with the observed Lyman lines and continuum from the average quiet sun. The approximate agreement suggests that this type of model can roughly explain the observed intensities in a physically meaningful way, assuming only a few free parameters specified as chromospheric boundary conditions.

  10. First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

    International Nuclear Information System (INIS)

    Wu, Liang; Hou, Tingjun; Wang, Yi; Zhao, Yanfei; Guo, Zhenyu; Li, Youyong; Lee, Shuit-Tong

    2012-01-01

    Highlights: ► We study the doping effect on B4, B1 structures and phase transition of ZnO. ► We calculate the phase transition barrier and phase transition path of doped ZnO. ► The transition metal doping decreases the bulk modulus and phase transition pressure. ► The magnetic properties are influenced by the phase transition process. - Abstract: Zinc oxide (ZnO) is a promising material for its wide application in solid-state devices. With the pressure raised from an ambient condition, ZnO transforms from fourfold wurtzite (B4) to sixfold coordinated rocksalt (B1) structure. Doping is an efficient approach to improve the structures and properties of materials. Here we use density-functional theory (DFT) to study doped ZnO and find that the transition pressure from B4 phase to B1 phase of ZnO always decreases with different types of transition metal (V, Cr, Mn, Fe, Co, or Ni) doped, but the phase transition path is not affected by doping. This is consistent with the available experimental results for Mn-doped ZnO and Co-doped ZnO. Doping in ZnO causes the lattice distortion, which leads to the decrease of the bulk modulus and accelerates the phase transition. Mn-doped ZnO shows the strongest magnetic moment due to its half filled d orbital. For V-doped ZnO and Cr-doped ZnO, the magnetism is enhanced by phase transition from B4 to B1. But for Mn-doped ZnO, Fe-doped ZnO, Co-doped ZnO, and Ni-doped ZnO, B1 phase shows weaker magnetic moment than B4 phase. These results can be explained by the amount of charge transferred from the doped atom to O atom. Our results provide a theoretical basis for the doping approach to change the structures and properties of ZnO.

  11. Cooperative Path-Planning for Multi-Vehicle Systems

    Directory of Open Access Journals (Sweden)

    Qichen Wang

    2014-11-01

    Full Text Available In this paper, we propose a collision avoidance algorithm for multi-vehicle systems, which is a common problem in many areas, including navigation and robotics. In dynamic environments, vehicles may become involved in potential collisions with each other, particularly when the vehicle density is high and the direction of travel is unrestricted. Cooperatively planning vehicle movement can effectively reduce and fairly distribute the detour inconvenience before subsequently returning vehicles to their intended paths. We present a novel method of cooperative path planning for multi-vehicle systems based on reinforcement learning to address this problem as a decision process. A dynamic system is described as a multi-dimensional space formed by vectors as states to represent all participating vehicles’ position and orientation, whilst considering the kinematic constraints of the vehicles. Actions are defined for the system to transit from one state to another. In order to select appropriate actions whilst satisfying the constraints of path smoothness, constant speed and complying with a minimum distance between vehicles, an approximate value function is iteratively developed to indicate the desirability of every state-action pair from the continuous state space and action space. The proposed scheme comprises two phases. The convergence of the value function takes place in the former learning phase, and it is then used as a path planning guideline in the subsequent action phase. This paper summarizes the concept and methodologies used to implement this online cooperative collision avoidance algorithm and presents results and analysis regarding how this cooperative scheme improves upon two baseline schemes where vehicles make movement decisions independently.

  12. Finite mean-free-path effects in tokamak scrape-off layers

    International Nuclear Information System (INIS)

    Cohen, R.H.; Rognlien, T.D.; Xu, X.Q.; Bernstein, I.B.; Chen, Q.

    1993-01-01

    When the electron mean free path (mfp) becomes bigger than about 1/10 of the parallel electron-temperature gradient scale length, it is well-known that departures from the Spitzer thermal conductivity become important. These departures are commonly modeled by limiting the parallel heat flux q parallel to an empirically determined fraction of nT e v te where v te is the electron thermal speed. The use of flux limit expressions in 2-D scrape-off layer (SOL) modeling codes leads to the qualitatively correct result that the electron temperature drops along a field line as heat is leaked by radial transport, but perhaps for the wrong reasons. In particular the flux-limiting form is demonstratably incorrect in the long-mfp limit. Here the authors re-examine this issue. Recognizing that the heat flux is carried by superthermal electrons, they formulate a linearized 3-D Fokker-Planck problem. They depart from previous treatments by noting that, for typical SOL parameters, the superthermal particles classically carrying the bulk of the heat flux have long mean free paths and are in the loss cone, and so are absent from the distribution function. They argue that this is a key feature which will reduce the heat flux below that calculated previously. They outline several strategies for reducing the Fokker-Planck equation to analytically tractable and/or computationally more tractable forms. In particular, they discuss a diffusion model for the isotropic part of the distribution function, its numerical implementation, and limits in which approximate analytic solutions can be obtained. They also present a heuristic model for the heat flux that accounts for the physical effects discussed above and which has the correct asymptotic limits for small and large mean free path. They compare this model and preliminary analytic and numerical results from the diffusion model with Monte Carlo simulations

  13. On the distribution of estimators of diffusion constants for Brownian motion

    International Nuclear Information System (INIS)

    Boyer, Denis; Dean, David S

    2011-01-01

    We discuss the distribution of various estimators for extracting the diffusion constant of single Brownian trajectories obtained by fitting the squared displacement of the trajectory. The analysis of the problem can be framed in terms of quadratic functionals of Brownian motion that correspond to the Euclidean path integral for simple Harmonic oscillators with time dependent frequencies. Explicit analytical results are given for the distribution of the diffusion constant estimator in a number of cases and our results are confirmed by numerical simulations.

  14. Closed-time path formalism of quantum scattering

    International Nuclear Information System (INIS)

    Manoukian, E.B.

    1988-01-01

    The closed-time path formalism of quantum mechanics, first introduced by Schwinger, is developed starting from a second-quantized formalism by using a functional calculus. An exact functional expression for the closed-time amplitude for a particle state (not just of the vacuum state)is derived from which time-dependent expectation value of observables may be written in closed functional form. In particular, this leads directly to the expression for transition probabilities for scattering theory without computing first the corresponding amplitudes. Finally it is made a comparison with the standard approach

  15. Diffusing-wave spectroscopy in a standard dynamic light scattering setup

    Science.gov (United States)

    Fahimi, Zahra; Aangenendt, Frank J.; Voudouris, Panayiotis; Mattsson, Johan; Wyss, Hans M.

    2017-12-01

    Diffusing-wave spectroscopy (DWS) extends dynamic light scattering measurements to samples with strong multiple scattering. DWS treats the transport of photons through turbid samples as a diffusion process, thereby making it possible to extract the dynamics of scatterers from measured correlation functions. The analysis of DWS data requires knowledge of the path length distribution of photons traveling through the sample. While for flat sample cells this path length distribution can be readily calculated and expressed in analytical form; no such expression is available for cylindrical sample cells. DWS measurements have therefore typically relied on dedicated setups that use flat sample cells. Here we show how DWS measurements, in particular DWS-based microrheology measurements, can be performed in standard dynamic light scattering setups that use cylindrical sample cells. To do so we perform simple random-walk simulations that yield numerical predictions of the path length distribution as a function of both the transport mean free path and the detection angle. This information is used in experiments to extract the mean-square displacement of tracer particles in the material, as well as the corresponding frequency-dependent viscoelastic response. An important advantage of our approach is that by performing measurements at different detection angles, the average path length through the sample can be varied. For measurements performed on a single sample cell, this gives access to a wider range of length and time scales than obtained in a conventional DWS setup. Such angle-dependent measurements also offer an important consistency check, as for all detection angles the DWS analysis should yield the same tracer dynamics, even though the respective path length distributions are very different. We validate our approach by performing measurements both on aqueous suspensions of tracer particles and on solidlike gelatin samples, for which we find our DWS-based microrheology

  16. The path integral model of D-pairing for HTSC, heavy fermion superconductors, and superfluids

    International Nuclear Information System (INIS)

    Brusov, P.N.; Brusova, N.P.

    1996-01-01

    A model of d-pairing for superconducting and superfluid Fermi-systems has been formulated within the path integration technique. By path integration over open-quote fastclose quotes and open-quotes slowclose quotes Fermi-fields, the action functional (which determines all properties of model system) has been obtained. This functional could be used for the determination of different superconducting (superfluid) states, for calculation of the transition temperatures for these states, and for the calculation of the collective mode spectrum for HTSC, as well as for heavy fermion superconductors

  17. Transitional Patterns of Adolescent Females in Non-Traditional Career Paths.

    Science.gov (United States)

    Ciccocioppo, Anna-Lisa; Stewin, Leonard L.; Madill, Helen M.; Montgomerie, T. Craig; Tovell, Dorothy R.; Armour, Margaret-Ann; Fitzsimmons, George W.

    2002-01-01

    Examines the factors that affected the career decision-making of adolescent females and young women in undergraduate science, engineering, and technology programs. Qualitative analysis was used to uncover seven themes: transition from high school, educational influences, family influences, academic issues, coursework management, gender issues, and…

  18. Modeling Network Transition Constraints with Hypergraphs

    DEFF Research Database (Denmark)

    Harrod, Steven

    2011-01-01

    Discrete time dynamic graphs are frequently used to model multicommodity flows or activity paths through constrained resources, but simple graphs fail to capture the interaction effects of resource transitions. The resulting schedules are not operationally feasible, and return inflated objective...... values. A directed hypergraph formulation is derived to address railway network sequencing constraints, and an experimental problem sample solved to estimate the magnitude of objective inflation when interaction effects are ignored. The model is used to demonstrate the value of advance scheduling...... of train paths on a busy North American railway....

  19. Diffusion and the dynamics of displacive phase transitions in cryolite (Na3AlF6) and chiolite (Na5Al3F14): Multi-nuclear NMR studies

    Science.gov (United States)

    Spearing, Dane R.; Stebbins, Jonathan F.; Farnan, Ian

    1994-10-01

    Cryolite is a mixed-cation perovskite (Na2(NaAl)F6) which undergoes a monoclinic to orthorhombic displacive phase transition at ˜550° C. Chiolite (Na5Al3F14) is associated with cryolite in natural deposits, and consists of sheets of corner sharing [AlF6] octahedra interlayered with edge-sharing [NaF6] octahedra. Multi-nuclear NMR line shape and relaxation time (T1) studies were performed on cryolite and chiolite in order to gain a better understanding of the atomic motions associated with the phase transition in cryolite, and Na diffusion in cryolite and chiolite. 27Al, 23Na, and 19F static NMR spectra and T1's in cryolite suggest that oscillatory motions of the [AlF6] octahedra among four micro-twin and anti-phase domains in α-cryolite begin at least 150° C below the transition temperature and persist above it. Variable temperature 23Na MAS NMR further indicates diffusional exchange at a rate of at least 13 kHz between the Na sites by the time the transition temperature is reached. 27Al and 23Na T1's show the same behavior with increasing temperature, indicating the same relaxation mechanisms are responsible for both. The first order nature of the cryolite transition is apparent as a jump in the 23Na and 27Al T1's. Above the transition temperature, the T1's decrease slightly indicating that the motions responsible for the drop in T1, are still present above the transition, further supporting the dynamic nature of the high temperature phase of cryolite. Chiolite 23Na static spectra decrease in linewidth with increasing temperature, indicating increased Na diffusion, which is interpreted as occurring within the [NaF6] sheets in the chiolite structure, but not between the two different Na sites. 27Al and 23Na T1's show similar behavior as in cryolite, but there is no discontinuity due to a phase transition. 19F T1's are constant from room temperature to 150° C indicating no oscillatory motion of the [AlF6] octahedra in chiolite.

  20. Ultrafast electron crystallography of the cooperative reaction path in vanadium dioxide

    Directory of Open Access Journals (Sweden)

    Ding-Shyue Yang

    2016-05-01

    Full Text Available Time-resolved electron diffraction with atomic-scale spatial and temporal resolution was used to unravel the transformation pathway in the photoinduced structural phase transition of vanadium dioxide. Results from bulk crystals and single-crystalline thin-films reveal a common, stepwise mechanism: First, there is a femtosecond V−V bond dilation within 300 fs, second, an intracell adjustment in picoseconds and, third, a nanoscale shear motion within tens of picoseconds. Experiments at different ambient temperatures and pump laser fluences reveal a temperature-dependent excitation threshold required to trigger the transitional reaction path of the atomic motions.

  1. Training shortest-path tractography: Automatic learning of spatial priors

    DEFF Research Database (Denmark)

    Kasenburg, Niklas; Liptrot, Matthew George; Reislev, Nina Linde

    2016-01-01

    Tractography is the standard tool for automatic delineation of white matter tracts from diffusion weighted images. However, the output of tractography often requires post-processing to remove false positives and ensure a robust delineation of the studied tract, and this demands expert prior...... knowledge. Here we demonstrate how such prior knowledge, or indeed any prior spatial information, can be automatically incorporated into a shortest-path tractography approach to produce more robust results. We describe how such a prior can be automatically generated (learned) from a population, and we...

  2. Diffusion through statically compacted clay

    International Nuclear Information System (INIS)

    Ho, C.L.; Shebl, M.A.A.

    1994-01-01

    This paper presents experimental work on the effect of compaction on contaminant flow through clay liners. The experimental program included evaluation of soil properties, compaction, permeability and solute diffusion. A permeameter was built of non reactive materials to test samples compacted at different water contents and compactive efforts. The flow of a permeating solute, LiCl, was monitored. Effluent samples were collected for solute concentration measurements. The concentrations were measured by performing atomic adsorption tests. The analyzed results showed different diffusion characteristics when compaction conditions changed. At each compactive effort, permeability decreased as molding water content increased. Consequently, transit time (measured at relative concentration 50%) increased and diffusivity decreased. As compactive effort increased for soils compacted dry of optimum, permeability and diffusion decreased. On the other hand, as compactive effort increased for soils compacted wet of optimum, permeability and diffusivity increased. Tortuosity factor was indirectly measured from the diffusion and retardation rate. Tortuosity factor also decreased as placement water content was increased from dry of optimum to wet of optimum. Then decreases were more pronounced for low compactive effort tests. 27 refs., 7 figs., 5 tabs

  3. Study of uranium-titanium diffusion; Etude de la diffusion uranium-titane

    Energy Technology Data Exchange (ETDEWEB)

    Adda, Y; Philibert, J [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires; Institut de Recherches de la Siderurgie Francaise (IRSID), 78 - Saint-Germain-en-Laye (France)

    1959-07-01

    In the overall scheme of research on the chemical diffusion of uranium and the transition metals we have studied the uranium-titanium system. The diffusion couples are prepared by welding together small plates of uranium and titanium under pressure, using a technique already described by us. After diffusion under vacuum, polished sections of the samples were micro-graphically examined. This inspection showed that intergranular diffusion occurred at temperatures below 650 deg. C. At higher temperatures, the diffusion occurred uniquely throughout the volume of the metal, and the diffusion zone appeared as a succession of micro-graphically distinguishable bands. Study of the rate of increase of these corresponding 'penetration coefficients'. In addition, we have observed important variations in microhardness within the diffusion zone, we have tried to relate these variations to the variation of concentration. This is measured with the Castaing microprobe. We have thus accurately established the concentration-penetration curves for temperatures between 950 and 1075 deg. C. From these curves, we have calculated the diffusion coefficient D as a function of the concentration using Matano's method. At all temperatures, D(c) curve has a U form as for the U-Zr system. The activation energy has a maximum value of 42 kcal/g atom at an atomic concentration of 0,5. Even though we have rarely seen pores in the diffusion zone, we have nevertheless observed an important Kirkendall-effect by studying the displacements x{sub i} of the interface using tungsten wires as markers. These displacements can be expressed as a function of time and temperature by the equation: x{sub i} = 0,9 t {sup 1/2} exp ( - 14600/(RT)). Finally, using Darken's equations we calculated the intrinsic diffusion coefficients Du and Dti as well as the corresponding activation energies. These energies are similar (QU = 38,5 and QTi = 40 kcal/at. g) and also almost the same as those found for the U-Zr system

  4. Absence of diffusion in disordered spin-chains

    Science.gov (United States)

    Gazit, Snir; Khait, Ilia; Yao, Norman; Auerbach, Assa

    We study the dynamical properties of the one dimensional XXZ model at infinite temperature in the presence of quench disorder. This model is expected to exhibit a many body localization (MBL) transition at finite disorder. We compute the local dynamical spin correlation function using a non-perturbative continued fraction expansion. The expansion up to 15th order is sufficient to achieve convergence of our extrapolation scheme. We compare the continued fraction result to the exact diagonalization (ED) on 22 sites. The phase diagram is determined in the disorder-anisotropy plane. Our main finding is the emergence of sub-diffusive transport and absence of a diffusive behavior (ω - 1 / 2 at low frequencies) in the weak disorder regime. The lack of a true diffusive phase contrasts with previous results and expectations obtained from smaller system sizes. In addition, the MBL transition is determined to occur at lower values than those deduced by ED on finite systems. Lastly, the finite frequency-momentum dynamical structure factor is computed and we explore its space-time scaling behavior.

  5. Iron Damage and Spalling Behavior below and above Shock Induced α ε Phase Transition

    International Nuclear Information System (INIS)

    Voltz, Christophe; Buy, Francois; Roy, Gilles

    2006-01-01

    The study of dynamic damage and fracture of iron has been undertaken below and above phase transition by series of time resolved experiments using both light gas launcher and powder gun. Shock wave tests were conducted by symmetrical impacts of high purity iron. To reveal the material behavior we have done shock experiments where the target is covered with a window in order to limit release amplitude and to avoid specimen fragmentation. Metallurgical analysis of soft recovered samples yields information about damage and fracture processes related to thermo-mechanical loading paths. Tests conducted without window allow studying effects of both phase change and release transition. Optical and SEM characterizations lead us to observe several modes of damage: brittle, ductile diffuse with void growth and heavily localized smooth one. These figures are related with: rarefaction shock waves or interfaces between transformed and not transformed iron. Simulations are performed with the 1D to compare experimental data with numerical results. We explain post-mortem observations by the complex shock wave structure interactions: P1 and P2 shock fronts associated with some corresponding shock release during unloading stages

  6. Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

    Science.gov (United States)

    Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan

    2018-02-01

    Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.

  7. Research and development of groundwater dating (Part 3). A proposal of determination method for diffusion coefficients of dissolved helium in rock and applicability of estimation of diffusion coefficients using anions

    International Nuclear Information System (INIS)

    Higashihara, Tomohiro; Nakata, Kotaro; Hasegawa, Takuma

    2006-01-01

    Dissolved helium in groundwater is one of the most suitable tracers for the groundwater dating. The diffusion coefficients in aquitard and aquifer were important to estimate an accumulation of the helium in groundwater. However, few papers have been reported about the diffusion of helium in rocks. In this study, effective diffusion coefficients of the helium in sandstones and mudstone were determined using a through-diffusion method. The effective diffusion coefficients of helium were in the range of 1.5 x 10 -10 to 1.1 x 10 -9 m 2 s -1 and larger than those of Br - ions. Geometrical factors for the diffusion of helium were also larger than those for the diffusion of Br - ions. This fact suggests that diffusion path of helium in the rocks is not more restricted than that of Br - ions. The diffusion coefficients of helium were also estimated using the diffusion coefficient of helium in bulk water and formation factors for diffusion of Br - ions. The estimated diffusion coefficients of helium were larger than the effective diffusion coefficients. It is clarified that the effective diffusion coefficients of helium are underestimated by the estimation method using anions. (author)

  8. Isotope effect in the diffusion of hydrogen and deuterium in polymers

    Energy Technology Data Exchange (ETDEWEB)

    Toi, K.; Takeuchi, K.; Tokuda, T.

    1980-02-01

    Temperature dependences of diffusion and permeation coefficients of hydrogen and deuterium in glassy and rubbery polymer films have been measured. The size of the free volume element in rubbery polymers has been calculated according to the theory of Frisch and Rogers for the quantum isotope effect, but the free volume is too large for precise calculation below the glass-transition temperature. The cooperative movement of segments is also discussed using the ratio of preexponential factors for diffusion mechanisms above and below the glass-transition temperature.

  9. Influence of blocking effect and energetic disorder on diffusion in one-dimensional lattice

    International Nuclear Information System (INIS)

    Mai Thi Lan; Nguyen Van Hong; Nguyen Thu Nhan; Hoang Van Hue

    2014-01-01

    The diffusion in one-dimensional disordered lattice with Gaussian distribution of site and transition energies has been studied by mean of kinetic Monte-Carlo simulation. We focus on investigating the influence of energetic disorders and diffusive particle density on diffusivity. In single-particle case, we used both analytical method and kinetic Monte-Carlo simulation to calculate the quantities that relate to diffusive behavior in disordered systems such as the mean time between two consecutive jumps, correlation factor and diffusion coefficient. The calculation shows a good agreement between analytical and simulation results for all disordered lattice types. In many - particle case, the blocking effect results in decreasing correlation factor F and average time τ jump between two consecutive jumps. With increasing the number of particles, the diffusion coefficient D M decreases for site-energy and transition-energy disordered lattices due to the F-effect affect affects stronger than τ-effect. Furthermore, the blocking effect almost is temperature independent for both lattices. (author)

  10. Diffusion of Cu+ in β-phase CuI

    International Nuclear Information System (INIS)

    Johansson, J.X.M.Z.; Skoeld, K.; Joergensen, J.E.

    1992-01-01

    Measurements of ionic diffusion of Cu + in solid CuI in the β-phase is carried out with a non-destructive radioactive tracer technique, utilizing coincidence counting of the annihilation gammas from the positron decay of 64 Cu. The diffusion coefficient and the activation energy for the diffusion are evaluated. The experimental results show distinct diffusion character in the β-phase which differs from those in the γ- and α-phases. The β-phase diffusion properties together with the previous results for γ-and α-phases will provide valuable guidance for MD calculations, in which the diffusion coefficients and activation energies have been overestimated and the γ-β phase transition does not appear. The ionic conductivity of CuI estimated from tracer diffusion results and the Nernst-Einstein relation are compared with values from electro-chemical methods. In all three phases the conductivities obtained from electro-chemical methods are much lower than those calculated from the measured tracer diffusion coefficients. (author). 7 refs.; 4 figs.; 2 tabs

  11. Foundations and latest advances in replica exchange transition interface sampling

    Science.gov (United States)

    Cabriolu, Raffaela; Skjelbred Refsnes, Kristin M.; Bolhuis, Peter G.; van Erp, Titus S.

    2017-10-01

    Nearly 20 years ago, transition path sampling (TPS) emerged as an alternative method to free energy based approaches for the study of rare events such as nucleation, protein folding, chemical reactions, and phase transitions. TPS effectively performs Monte Carlo simulations with relatively short molecular dynamics trajectories, with the advantage of not having to alter the actual potential energy surface nor the underlying physical dynamics. Although the TPS approach also introduced a methodology to compute reaction rates, this approach was for a long time considered theoretically attractive, providing the exact same results as extensively long molecular dynamics simulations, but still expensive for most relevant applications. With the increase of computer power and improvements in the algorithmic methodology, quantitative path sampling is finding applications in more and more areas of research. In particular, the transition interface sampling (TIS) and the replica exchange TIS (RETIS) algorithms have, in turn, improved the efficiency of quantitative path sampling significantly, while maintaining the exact nature of the approach. Also, open-source software packages are making these methods, for which implementation is not straightforward, now available for a wider group of users. In addition, a blooming development takes place regarding both applications and algorithmic refinements. Therefore, it is timely to explore the wide panorama of the new developments in this field. This is the aim of this article, which focuses on the most efficient exact path sampling approach, RETIS, as well as its recent applications, extensions, and variations.

  12. Pulled Motzkin paths

    International Nuclear Information System (INIS)

    Janse van Rensburg, E J

    2010-01-01

    In this paper the models of pulled Dyck paths in Janse van Rensburg (2010 J. Phys. A: Math. Theor. 43 215001) are generalized to pulled Motzkin path models. The generating functions of pulled Motzkin paths are determined in terms of series over trinomial coefficients and the elastic response of a Motzkin path pulled at its endpoint (see Orlandini and Whittington (2004 J. Phys. A: Math. Gen. 37 5305-14)) is shown to be R(f) = 0 for forces pushing the endpoint toward the adsorbing line and R(f) = f(1 + 2cosh f))/(2sinh f) → f as f → ∞, for forces pulling the path away from the X-axis. In addition, the elastic response of a Motzkin path pulled at its midpoint is shown to be R(f) = 0 for forces pushing the midpoint toward the adsorbing line and R(f) = f(1 + 2cosh (f/2))/sinh (f/2) → 2f as f → ∞, for forces pulling the path away from the X-axis. Formal combinatorial identities arising from pulled Motzkin path models are also presented. These identities are the generalization of combinatorial identities obtained in directed paths models to their natural trinomial counterparts.

  13. Pulled Motzkin paths

    Energy Technology Data Exchange (ETDEWEB)

    Janse van Rensburg, E J, E-mail: rensburg@yorku.c [Department of Mathematics and Statistics, York University, Toronto, ON, M3J 1P3 (Canada)

    2010-08-20

    In this paper the models of pulled Dyck paths in Janse van Rensburg (2010 J. Phys. A: Math. Theor. 43 215001) are generalized to pulled Motzkin path models. The generating functions of pulled Motzkin paths are determined in terms of series over trinomial coefficients and the elastic response of a Motzkin path pulled at its endpoint (see Orlandini and Whittington (2004 J. Phys. A: Math. Gen. 37 5305-14)) is shown to be R(f) = 0 for forces pushing the endpoint toward the adsorbing line and R(f) = f(1 + 2cosh f))/(2sinh f) {yields} f as f {yields} {infinity}, for forces pulling the path away from the X-axis. In addition, the elastic response of a Motzkin path pulled at its midpoint is shown to be R(f) = 0 for forces pushing the midpoint toward the adsorbing line and R(f) = f(1 + 2cosh (f/2))/sinh (f/2) {yields} 2f as f {yields} {infinity}, for forces pulling the path away from the X-axis. Formal combinatorial identities arising from pulled Motzkin path models are also presented. These identities are the generalization of combinatorial identities obtained in directed paths models to their natural trinomial counterparts.

  14. Pulled Motzkin paths

    Science.gov (United States)

    Janse van Rensburg, E. J.

    2010-08-01

    In this paper the models of pulled Dyck paths in Janse van Rensburg (2010 J. Phys. A: Math. Theor. 43 215001) are generalized to pulled Motzkin path models. The generating functions of pulled Motzkin paths are determined in terms of series over trinomial coefficients and the elastic response of a Motzkin path pulled at its endpoint (see Orlandini and Whittington (2004 J. Phys. A: Math. Gen. 37 5305-14)) is shown to be R(f) = 0 for forces pushing the endpoint toward the adsorbing line and R(f) = f(1 + 2cosh f))/(2sinh f) → f as f → ∞, for forces pulling the path away from the X-axis. In addition, the elastic response of a Motzkin path pulled at its midpoint is shown to be R(f) = 0 for forces pushing the midpoint toward the adsorbing line and R(f) = f(1 + 2cosh (f/2))/sinh (f/2) → 2f as f → ∞, for forces pulling the path away from the X-axis. Formal combinatorial identities arising from pulled Motzkin path models are also presented. These identities are the generalization of combinatorial identities obtained in directed paths models to their natural trinomial counterparts.

  15. Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory

    International Nuclear Information System (INIS)

    Kolsbjerg, Esben L.; Groves, Michael N.; Hammer, Bjørk

    2016-01-01

    The adsorption, diffusion, and dissociation of pyridine, C 5 H 5 N, on Pt(111) are investigated with van der Waals-corrected density functional theory. An elaborate search for local minima in the adsorption potential energy landscape reveals that the intact pyridine adsorbs with the aromatic ring parallel to the surface. Piecewise interconnections of the local minima in the energy landscape reveal that the most favourable diffusion path for pyridine has a barrier of 0.53 eV. In the preferred path, the pyridine remains parallel to the surface while performing small single rotational steps with a carbon-carbon double bond hinged above a single Pt atom. The origin of the diffusion pathway is discussed in terms of the C 2 –Pt π-bond being stronger than the corresponding CN–Pt π-bond. The energy barrier and reaction enthalpy for dehydrogenation of adsorbed pyridine into an adsorbed, upright bound α-pyridyl species are calculated to 0.71 eV and 0.18 eV, respectively (both zero-point energy corrected). The calculations are used to rationalize previous experimental observations from the literature for pyridine on Pt(111).

  16. Transport mean free path in K5Bi1-xNdx(MoO4)4 laser crystal powders

    International Nuclear Information System (INIS)

    Illarramendi, M A; Aramburu, I; Fernandez, J; Balda, R; Al-Saleh, M

    2007-01-01

    In this work, we calculate in two different ways the transport mean free paths in K 5 Bi 1-x Nd x (MoO 4 ) 4 (x = 0.05, 0.2, 1) laser crystal powders by using the diffuse spectral reflectance and transmittance of the powders and the absorption coefficient of the crystal materials. The theoretical calculations have been made by assuming a diffusive propagation of light in these materials. Similar results have been obtained from both methods

  17. Characterization of supersonic radiation diffusion waves

    International Nuclear Information System (INIS)

    Moore, Alastair S.; Guymer, Thomas M.; Morton, John; Williams, Benjamin; Kline, John L.; Bazin, Nicholas; Bentley, Christopher; Allan, Shelly; Brent, Katie; Comley, Andrew J.; Flippo, Kirk; Cowan, Joseph; Taccetti, J. Martin; Mussack-Tamashiro, Katie; Schmidt, Derek W.; Hamilton, Christopher E.; Obrey, Kimberly; Lanier, Nicholas E.; Workman, Jonathan B.; Stevenson, R. Mark

    2015-01-01

    Supersonic and diffusive radiation flow is an important test problem for the radiative transfer models used in radiation-hydrodynamics computer codes owing to solutions being accessible via analytic and numeric methods. We present experimental results with which we compare these solutions by studying supersonic and diffusive flow in the laboratory. We present results of higher-accuracy experiments than previously possible studying radiation flow through up to 7 high-temperature mean free paths of low-density, chlorine-doped polystyrene foam and silicon dioxide aerogel contained by an Au tube. Measurements of the heat front position and absolute measurements of the x-ray emission arrival at the end of the tube are used to test numerical and analytical models. We find excellent absolute agreement with simulations provided that the opacity and the equation of state are adjusted within expected uncertainties; analytical models provide a good phenomenological match to measurements but are not in quantitative agreement due to their limited scope. - Highlights: • The supersonic, diffusion of x-rays through sub-solid density materials is studied. • The data are more diffusive and of higher velocity than any prior work. • Scaled 1D analytic diffusion models reproduce the heat front evolution. • Refined radiation transport approximations are tested in numerical simulations. • Simulations match the data if material properties are adjusted within uncertainties

  18. Numerical Test of Analytical Theories for Perpendicular Diffusion in Small Kubo Number Turbulence

    Energy Technology Data Exchange (ETDEWEB)

    Heusen, M.; Shalchi, A., E-mail: husseinm@myumanitoba.ca, E-mail: andreasm4@yahoo.com [Department of Physics and Astronomy, University of Manitoba, Winnipeg, MB R3T 2N2 (Canada)

    2017-04-20

    In the literature, one can find various analytical theories for perpendicular diffusion of energetic particles interacting with magnetic turbulence. Besides quasi-linear theory, there are different versions of the nonlinear guiding center (NLGC) theory and the unified nonlinear transport (UNLT) theory. For turbulence with high Kubo numbers, such as two-dimensional turbulence or noisy reduced magnetohydrodynamic turbulence, the aforementioned nonlinear theories provide similar results. For slab and small Kubo number turbulence, however, this is not the case. In the current paper, we compare different linear and nonlinear theories with each other and test-particle simulations for a noisy slab model corresponding to small Kubo number turbulence. We show that UNLT theory agrees very well with all performed test-particle simulations. In the limit of long parallel mean free paths, the perpendicular mean free path approaches asymptotically the quasi-linear limit as predicted by the UNLT theory. For short parallel mean free paths we find a Rechester and Rosenbluth type of scaling as predicted by UNLT theory as well. The original NLGC theory disagrees with all performed simulations regardless what the parallel mean free path is. The random ballistic interpretation of the NLGC theory agrees much better with the simulations, but compared to UNLT theory the agreement is inferior. We conclude that for this type of small Kubo number turbulence, only the latter theory allows for an accurate description of perpendicular diffusion.

  19. Numerical Test of Analytical Theories for Perpendicular Diffusion in Small Kubo Number Turbulence

    International Nuclear Information System (INIS)

    Heusen, M.; Shalchi, A.

    2017-01-01

    In the literature, one can find various analytical theories for perpendicular diffusion of energetic particles interacting with magnetic turbulence. Besides quasi-linear theory, there are different versions of the nonlinear guiding center (NLGC) theory and the unified nonlinear transport (UNLT) theory. For turbulence with high Kubo numbers, such as two-dimensional turbulence or noisy reduced magnetohydrodynamic turbulence, the aforementioned nonlinear theories provide similar results. For slab and small Kubo number turbulence, however, this is not the case. In the current paper, we compare different linear and nonlinear theories with each other and test-particle simulations for a noisy slab model corresponding to small Kubo number turbulence. We show that UNLT theory agrees very well with all performed test-particle simulations. In the limit of long parallel mean free paths, the perpendicular mean free path approaches asymptotically the quasi-linear limit as predicted by the UNLT theory. For short parallel mean free paths we find a Rechester and Rosenbluth type of scaling as predicted by UNLT theory as well. The original NLGC theory disagrees with all performed simulations regardless what the parallel mean free path is. The random ballistic interpretation of the NLGC theory agrees much better with the simulations, but compared to UNLT theory the agreement is inferior. We conclude that for this type of small Kubo number turbulence, only the latter theory allows for an accurate description of perpendicular diffusion.

  20. Markov Jump Processes Approximating a Non-Symmetric Generalized Diffusion

    International Nuclear Information System (INIS)

    Limić, Nedžad

    2011-01-01

    Consider a non-symmetric generalized diffusion X(⋅) in ℝ d determined by the differential operator A(x) = -Σ ij ∂ i a ij (x)∂ j + Σ i b i (x)∂ i . In this paper the diffusion process is approximated by Markov jump processes X n (⋅), in homogeneous and isotropic grids G n ⊂ℝ d , which converge in distribution in the Skorokhod space D([0,∞),ℝ d ) to the diffusion X(⋅). The generators of X n (⋅) are constructed explicitly. Due to the homogeneity and isotropy of grids, the proposed method for d≥3 can be applied to processes for which the diffusion tensor {a ij (x)} 11 dd fulfills an additional condition. The proposed construction offers a simple method for simulation of sample paths of non-symmetric generalized diffusion. Simulations are carried out in terms of jump processes X n (⋅). For piece-wise constant functions a ij on ℝ d and piece-wise continuous functions a ij on ℝ 2 the construction and principal algorithm are described enabling an easy implementation into a computer code.

  1. Auto and hetero-diffusion along grain and interphase boundaries in α-Zr and Zr-2.5wt%Nb

    International Nuclear Information System (INIS)

    Dyment, F.; Iribarren, M.J.; Vieregge, K.; Herzig, C.

    1993-01-01

    Grain-boundary diffusion measurements made in α-Zr and interphase-boundary diffusion measurements made in the (α+β) region of Zr-2.5wt%Nb were considered together with the aim of gaining a better understanding of the behaviour of these boundaries in Zr-based materials which are relevant for the nuclear industry. When comparing the total set of data it turns out that, from the diffusion point of view, both types of boundaries provide similar short-circuit diffusion paths. (orig.)

  2. The diffusion of infrastructure dependent technologies

    NARCIS (Netherlands)

    Vooren, A. van der; Alkemade, F.

    2010-01-01

    In order to realize the transition to a more sustainable society, changes in societal subsystems such as energy and transport are necessary. Technological substitution and the diffusion of environmentally friendly technologies are envisioned to play an important role in these changes. New

  3. Conservative diffusions: a constructive approach to Nelson's stochastic mechanics

    International Nuclear Information System (INIS)

    Carlen, E.A.

    1984-01-01

    In Nelson's stochastic mechanics, quantum phenomena are described in terms of diffusions instead of wave functions; this thesis is a study of that description. Concern here is with the possibility of describing, as opposed to explaining, quantum phenomena in terms of diffusions. In this direction, the following questions arise: ''Do the diffusion of stochastic mechanics - which are formally given by stochastic differential equations with extremely singular coefficients - really exist.'' Given that they exist, one can ask, ''Do these diffusions have physically reasonable paths to study the behavior of physical systems.'' These are the questions treated in this thesis. In Chapter 1, stochastic mechanics and diffusion theory are reviewed, using the Guerra-Morato variational principle to establish the connection with the Schroedinger equation. Chapter II settles the first of the questions raised above. Using PDE methods, the diffusions of stochastic mechanics are constructed. The result is sufficiently general to be of independent mathematical interest. In Chapter III, potential scattering in stochastic mechanics is treated and direct probabilistic methods of studying quantum scattering problems are discussed. The results provide a solid YES in answer to the second question raised above

  4. Technologies and Species Transitions: Polanyi, on a Path to Posthumanity?

    Science.gov (United States)

    Doede, Robert

    2011-01-01

    Polanyi and Transhumanism both place technologies in pivotal roles in bringing about "Homo sapiens"' species transitions. The question is asked whether Polanyi's emphasis on the role of technology in "Homo sapiens"' rise out of mute beasthood indicates that he might have been inclined to embrace the Transhumanist vision of "Homo sapiens"'…

  5. Electrolyte diffusion in compacted montmorillonite engineered barriers

    International Nuclear Information System (INIS)

    Jahnke, F.M.; Radke, C.J.

    1985-09-01

    The bentonite-based engineered barrier or packing is a proposed component of several designs conceived to dispose of high-level nuclear waste in geologic repositories. Once radionuclides escape the waste package, they must first diffuse through the highly impermeable clay-rich barrier before they reach the host repository. To determine the effectiveness of the packing as a sorption barrier in the transient release period and as a mass-transfer barrier in the steady release period over the geologic time scales involved in nuclear waste disposal, a fundamental understanding of the diffusion of electrolytes in compacted clays is required. We present, and compare with laboratory data, a model quantifying the diffusion rates of cationic cesium and uncharged tritium in compacted montmorillonite clay. Neutral tritium characterizes the geometry (i.e., tortuosity) of the particulate gel. After accounting for cation exchange, we find that surface diffusion is the dominant mechanism of cation transport, with an approximate surface diffusion coefficient of 2 x 10 -6 cm 2 /s for cesium. This value increases slightly with increasing background ionic strength. The implications of this work for the packing as a migration barrier are twofold. During the transient release period, K/sub d/ values are of little importance in retarding ion migration. This is because sorption also gives rise to a surface diffusion path, and it is surface diffusion which controls the diffusion rate of highly sorbing cations in compacted montmorillonite. During the steady release period, the presence of surface diffusion leads to a flux through the packing which is greatly enhanced. In either case, if surface diffusion is neglected, the appropriate diffusion coefficient of ions in compacted packing will be in considerable error relative to current design recommendations. 11 refs., 4 figs., 1 tab

  6. Path Expressions

    Science.gov (United States)

    1975-06-01

    Traditionally, synchronization of concurrent processes is coded in line by operations on semaphores or similar objects. Path expressions move the...discussion about a variety of synchronization primitives . An analysis of their relative power is found in [3]. Path expressions do not introduce yet...another synchronization primitive . A path expression relates to such primitives as a for- or while-statement of an ALGOL-like language relates to a JUMP

  7. Neutrons in a highly diffusive medium a new propulsion tool for deep space exploration?

    CERN Document Server

    Rubbia, Carlo

    1998-01-01

    The recently completed TARC Experiment at the CERN-PS has shown how it is possible to confine neutrons by diffusion in a limited volume of a highly transparent medium for very long times (tens of milliseconds), with correspondingly very long diffusive paths (> 60 m neutron path ÒwoundÓ within a ~ 60 cm effective radius). Assume an empty cavity is introduced inside the previous volume of diffusing medium. The inner walls of the cavity are covered with a thin layer of highly fissionable material, which acts as a neutron multiplying source. This configuration, called Òn-HohlraumÓ, is reminiscent of a classic black-body radiator, with the exception that now neutrons rather than photons are propagated. The flux can be sufficiently enhanced as to permit to reach criticality with a ~ 1 mm thick Americium deposit, corresponding to a mere 1100 atomic layers. Such a layer is so thin that the Fission Fragments (FF) exit freely into the cavity. The energy carried by FF can be recovered directly, thus making use of th...

  8. Anomalous diffusion on 2d randomly oriented diode networks

    International Nuclear Information System (INIS)

    Aydiner, E.; Kiymach, K.

    2002-01-01

    In this work, we have studied the diffusion properties of a randomly oriented two- dimensional diode network, using Monte Carlo Simulation method. The characteristic exponent α of the diffusion is obtained against the reverse transition probability W γ . We have found two critical values of W γ ; 0.003 and 0.4. α has been found to be 0.376 for W γ ≤ 0.003, and ≅ 1 for W γ ≥ 0.4 . For W γ >0.4 normal diffusion, and for 0.003≤W γ ≤0.4 anomalous sub-diffusion are observed. But for W γ ≤0.003 there seems to be no diffusion at all

  9. Diffusion pathway of mobile ions and crystal structure of ionic and mixed conductors. A brief review

    International Nuclear Information System (INIS)

    Yashima, Masatomo

    2009-01-01

    A brief review on the field of Solid State Ionics, including the diffusion pathway of mobile ions, crystal structure and materials, is presented. In the fluorite-structured ionic conductors such as ceria solid solution Ce 0.93 Y 0.07 O 1.96 , bismuth oxide solid solution δ-Bi 1.4 Yb 0.6 O 3 and copper iodide CuI, a similar curved diffusion pathway along the directions is observed. In the ionic and mixed conductors with the cubic ABO 3 perovskite-type structure such as lanthanum gallate and lanthanum cobaltite solid solutions, the mobile ions diffuse along a curved line keeping the interatomic distance between the B cation and O 2- anion to some degree. The structure and diffusion path of double-perovskite-type La 0.64 Ti 0.92 Nb 0.08 O 2.99 , K 2 NiF 4 -type (Pr 0.9 La 0.1 ) 2 (Ni 0.74 Cu 0.21 Ga 0.05 )O 4+δ , and apatite-type La 9.69 (Si 5.70 Mg 0.30 )O 26.24 are described. The diffusion paths of Li + ions in La 0.62 Li 0.16 TiO 3 and Li 0.6 FePO 4 are two- and one-dimensional, respectively. (author)

  10. Magnetic diffuse scattering: a theorist`s perspective

    Energy Technology Data Exchange (ETDEWEB)

    Long, M W [Birmingham Univ., School of Physics, Birmingham (United Kingdom)

    1996-11-01

    We attempt to show that magnetic diffuse scattering is the natural probe for frustrated antiferromagnetism. Comparison between nuclear and magnetic diffuse scattering compares the range of atomic clustering with the range of the magnetic impurity. At low temperature frustration is expected to lead to large differences which are a natural signature for the relevance of such frustration effects. We provide some elementary examples in first-row transition metals which display fairly dramatic effects. (author) 11 figs., tabs., 8 refs.

  11. Current diffusion and flux consumption in Tore Supra

    International Nuclear Information System (INIS)

    Van Houtte, D.; Talvard, M.; Agostini, E.; Gil, C.; Hoang, G.T.; Lecoustey, P.; Parlange, F.; Rodriguez, L.; Vallet, J.C.

    1991-01-01

    TORE SUPRA has been designed to study long pulse plasmas (t > 30 s) at high plasma current (Ip < 2 MA) associated with high additional power (20 MW). Current diffusion studies are essentially based on the analysis of the plasma discharge paths. The current diffusion rate during the current rise phase is analysed with a numerical code using plasma resistivity profiles from Te profiles measured by the ECE diagnostic. Owing to the fact that the quantity of magnetic flux available in a tokamak is limited, perfect knowledge is required of the various components of the flux consumed in order to minimize consumption and to be able to define a suitable transformer size for future high current tokamak projects

  12. Reaction diffusion voronoi diagrams: from sensors data to computing

    Czech Academy of Sciences Publication Activity Database

    Vázquez-Otero, Alejandro (ed.); Faigl, J.; Dormido, R.; Duro, N.

    2015-01-01

    Roč. 15, č. 6 (2015), s. 12736-12764 ISSN 1424-8220 R&D Projects: GA MŠk ED1.1.00/02.0061 Grant - others:ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061 Institutional support: RVO:68378271 Keywords : reaction diffusion * FitzHugh–Nagumo * path planning * navigation * exploration Subject RIV: BD - Theory of Information Impact factor: 2.033, year: 2015

  13. Vapor nucleation paths in lyophobic nanopores.

    Science.gov (United States)

    Tinti, Antonio; Giacomello, Alberto; Casciola, Carlo Massimo

    2018-04-19

    In recent years, technologies revolving around the use of lyophobic nanopores gained considerable attention in both fundamental and applied research. Owing to the enormous internal surface area, heterogeneous lyophobic systems (HLS), constituted by a nanoporous lyophobic material and a non-wetting liquid, are promising candidates for the efficient storage or dissipation of mechanical energy. These diverse applications both rely on the forced intrusion and extrusion of the non-wetting liquid inside the pores; the behavior of HLS for storage or dissipation depends on the hysteresis between these two processes, which, in turn, are determined by the microscopic details of the system. It is easy to understand that molecular simulations provide an unmatched tool for understanding phenomena at these scales. In this contribution we use advanced atomistic simulation techniques in order to study the nucleation of vapor bubbles inside lyophobic mesopores. The use of the string method in collective variables allows us to overcome the computational challenges associated with the activated nature of the phenomenon, rendering a detailed picture of nucleation in confinement. In particular, this rare event method efficiently searches for the most probable nucleation path(s) in otherwise intractable, high-dimensional free-energy landscapes. Results reveal the existence of several independent nucleation paths associated with different free-energy barriers. In particular, there is a family of asymmetric transition paths, in which a bubble forms at one of the walls; the other family involves the formation of axisymmetric bubbles with an annulus shape. The computed free-energy profiles reveal that the asymmetric path is significantly more probable than the symmetric one, while the exact position where the asymmetric bubble forms is less relevant for the free energetics of the process. A comparison of the atomistic results with continuum models is also presented, showing how, for simple

  14. Surface self-diffusion of adatom on Pt cluster with truncated octahedron structure

    International Nuclear Information System (INIS)

    Yang Jianyu; Hu Wangyu; Chen Shuguang

    2010-01-01

    Surface diffusion of single Pt adatom on Pt cluster with truncated octahedron structure is investigated through a combination of molecular dynamics and nudged elastic band method. Using an embedded atom method to describe the atomic interactions, the minimum energy paths are determined and the energy barriers for adatom diffusion across and along step are evaluated. The diffusion of adatom crossing step edge between {111} and {100} facets has a surprisingly low barrier of 0.03 eV, which is 0.12 eV lower than the barrier for adatom diffusion from {111} to neighboring {111} facet. Owing to the small barrier of adatom diffusion across the step edge between {111} and {100} facets, the diffusion of adatom along the step edge cannot occur. The molecular dynamics simulations at low temperatures also support these results. Our results show that mass transport will prefer step with {100} microfacet and the Pt clusters can have only {111} facets in epitaxial growth.

  15. Zero-Slack, Noncritical Paths

    Science.gov (United States)

    Simons, Jacob V., Jr.

    2017-01-01

    The critical path method/program evaluation and review technique method of project scheduling is based on the importance of managing a project's critical path(s). Although a critical path is the longest path through a network, its location in large projects is facilitated by the computation of activity slack. However, logical fallacies in…

  16. Negawatt manifesto - Making energy transition a success; Manifeste Negawatt - Reussir la transition energetique

    Energy Technology Data Exchange (ETDEWEB)

    Salomon, Thierry; Jedliczka, Marc; Marignac, Yves; Hessel, Stephane; Lovins, Amory

    2012-01-19

    For ten years, the Negawatt association has taken a fresh look at our ways of consuming and producing energy. After the realisation of its 2011 scenario, the association has wished to complete this work with a reflexion full of ideas and operational measures and addressed to all citizens and to decision-makers. This manifesto describes with pedagogy and lucidity a possible and desirable path to get out of our energy and climate crises. Contents: 1 - Energy in crisis; 2 - Energy in its all forms; 3 - From the approach to the scenario: preparing the energy transition; 4 - Buildings and energy transition; 5 - Key-sectors of the transition: transports, industry and agriculture; 6 - Advent of renewable energies; 7 - From the nuclear twilight to the renewable dawn; 8 - Costs and benefits of the energy transition; 9 - The 'true value' of energy; 10 - From the status time to the action one. A series of 26 graphs summarizes the Negawatt approach. (J.S.)

  17. Analysis of diffusion paths for photovoltaic technology based on experience curves

    International Nuclear Information System (INIS)

    Poponi, Daniele

    2003-04-01

    This paper assesses the prospects for diffusion of photovoltaic (PV) technology for electricity generation in grid-connected systems. The analysis begins with the calculation of the break-even price of PV systems and modules, which is the price that can assure commercial viability without incentives or subsidies. The calculated average break-even price of PV systems for building-integrated applications is about US dollars 3.2/W p but can go up to about US dollars 4.5/W p in areas with very good solar irradiation and if a low real discount rate is applied. These are higher values than the break-even prices estimated in the literature to date. PV system break-even prices for intermediate load generation in utility-owned systems are also calculated, their average being about US dollars 1/W p The methodology of experience curves is used to predict what would be the different levels of cumulative world PV shipments required to reach the calculated break-even prices of PV systems, assuming different trends in the relationship between price and the increase in cumulative shipments. The years in which the break-even levels of cumulative shipments could be theoretically obtained are then calculated by considering different market growth rates. Photovoltaics could enter the niche of building-integrated applications without incentives in the first years of the next decade, provided that the PR is 80% and the average annual world market growth rate is at least 15%. The final part of the paper analyzes the niche markets or applications that seem promising for the diffusion of photovoltaics in the next few years (Author)

  18. Terra Reversa. The transition to fair sustainability

    International Nuclear Information System (INIS)

    Jones, P.T.; De Meyere, V.

    2009-01-01

    Terra Reversa tells how to reverse present policy by means of integrating transition management and the 4E-model (Energy-Economy-Environment-Engineering) into a new vision for the transition to a socially fair, ecologically sustainable and economically stable model for our society. The question is whether one is willing to leave the beaten path. Terra Reversa is an argument to opt for a Green New Deal XL (a number of proposals to combat climate change) [nl

  19. paraelectric phase transition

    Indian Academy of Sciences (India)

    The ferroelectric phase transition is diffuse in nature and broadening of the peak increases with La content. Keywords. PLZT ... Marssi et al (1998) concluded the PLZTs x/65/35 as a model. ∗ ... by analysing field cooled (FC) and zero field cooled (ZFC) dielectric ... material are fitted with universal dielectric behaviour within.

  20. The Trouble with Diffusion

    Directory of Open Access Journals (Sweden)

    R.T. DeHoff

    2002-09-01

    connection has not been made, even for binary systems. The theory has never been tested in multicomponent systems. An alternative path to understanding diffusion behavior in multicomponent systems is presented which is based upon a kinetically derived version of the flux equations. While this approach has problems of its own, it has the potential for providing a new range of insights into the process, and for devising simple models for predicting composition evolution in multicomponent systems.

  1. Application of numerical inverse method in calculation of composition-dependent interdiffusion coefficients in finite diffusion couples

    DEFF Research Database (Denmark)

    Liu, Yuanrong; Chen, Weimin; Zhong, Jing

    2017-01-01

    The previously developed numerical inverse method was applied to determine the composition-dependent interdiffusion coefficients in single-phase finite diffusion couples. The numerical inverse method was first validated in a fictitious binary finite diffusion couple by pre-assuming four standard...... sets of interdiffusion coefficients. After that, the numerical inverse method was then adopted in a ternary Al-Cu-Ni finite diffusion couple. Based on the measured composition profiles, the ternary interdiffusion coefficients along the entire diffusion path of the target ternary diffusion couple were...... obtained by using the numerical inverse approach. The comprehensive comparisons between the computations and the experiments indicate that the numerical inverse method is also applicable to high-throughput determination of the composition-dependent interdiffusion coefficients in finite diffusion couples....

  2. Stochastic User Equilibrium Assignment in Schedule-Based Transit Networks with Capacity Constraints

    Directory of Open Access Journals (Sweden)

    Wangtu Xu

    2012-01-01

    Full Text Available This paper proposes a stochastic user equilibrium (SUE assignment model for a schedule-based transit network with capacity constraint. We consider a situation in which passengers do not have the full knowledge about the condition of the network and select paths that minimize a generalized cost function encompassing five components: (1 ride time, which is composed of in-vehicle and waiting times, (2 overload delay, (3 fare, (4 transfer constraints, and (5 departure time difference. We split passenger demands among connections which are the space-time paths between OD pairs of the network. All transit vehicles have a fixed capacity and operate according to some preset timetables. When the capacity constraint of the transit line segment is reached, we show that the Lagrange multipliers of the mathematical programming problem are equivalent to the equilibrium passenger overload delay in the congested transit network. The proposed model can simultaneously predict how passengers choose their transit vehicles to minimize their travel costs and estimate the associated costs in a schedule-based congested transit network. A numerical example is used to illustrate the performance of the proposed model.

  3. Memory effects in turbulent diffusion

    International Nuclear Information System (INIS)

    Zagorodny, A.G.; Weiland, J.; Wilhelmsson, H.

    1993-01-01

    A non-Markovian approach is proposed for the derivation of the diffusion coefficient of saturated turbulence. A memory term accounting for nonlocal coherence effects is introduced in a new attempt to describe the transition between weak and strong turbulence. The result compares favourably with recent experiments as well as mode coupling simulations of fusion plasmas. (14 refs.)

  4. Women Teachers and Policemen: Different Career Transition Paths to Becoming Lawyers

    Directory of Open Access Journals (Sweden)

    Edgar Burns

    2010-03-01

    Full Text Available Within a larger study of career transition to law, a number of individuals were identified as havingcome from two occupational clusters, policing and teaching. These interviewee occupations were forthe most part each composed of one gender only - policemen and women teachers. These twogroups are compared here across a series of points that illustrate ways that gender discourses bothconstitute and reflect social reproduction even within processes of social change. Aspects ofpersonal experiences of these career changes that are briefly explored in this discussion include:origins of the two groups in terms of social class and education; gender and recent historical change;the differing connections to law of these two groups; subdued narratives of police changing to the‘dark side’ to become lawyers; and differing teaching career sequences, including family care, on thepathway towards transition into law; law school and beyond.

  5. Path Creation, Path Dependence and Breaking Away from the Path: Re-Examining the Case of Nokia

    OpenAIRE

    Wang, Jens; Hedman, Jonas; Tuunainen, Virpi Kristiina

    2016-01-01

    The explanation of how and why firms succeed or fail is a recurrent research challenge. This is particularly important in the context of technological innovations. We focus on the role of historical events and decisions in explaining such success and failure. Using a case study of Nokia, we develop and extend a multi-layer path dependence framework. We identify four layers of path dependence: technical, strategic and leadership, organizational, and external collaboration. We show how path dep...

  6. The graph-theoretic minimum energy path problem for ionic conduction

    Directory of Open Access Journals (Sweden)

    Ippei Kishida

    2015-10-01

    Full Text Available A new computational method was developed to analyze the ionic conduction mechanism in crystals through graph theory. The graph was organized into nodes, which represent the crystal structures modeled by ionic site occupation, and edges, which represent structure transitions via ionic jumps. We proposed a minimum energy path problem, which is similar to the shortest path problem. An effective algorithm to solve the problem was established. Since our method does not use randomized algorithm and time parameters, the computational cost to analyze conduction paths and a migration energy is very low. The power of the method was verified by applying it to α-AgI and the ionic conduction mechanism in α-AgI was revealed. The analysis using single point calculations found the minimum energy path for long-distance ionic conduction, which consists of 12 steps of ionic jumps in a unit cell. From the results, the detailed theoretical migration energy was calculated as 0.11 eV by geometry optimization and nudged elastic band method. Our method can refine candidates for possible jumps in crystals and it can be adapted to other computational methods, such as the nudged elastic band method. We expect that our method will be a powerful tool for analyzing ionic conduction mechanisms, even for large complex crystals.

  7. Diffusive Gradients in Thin Films Reveals Differences in Antimony and Arsenic Mobility in a Contaminated Wetland Sediment during an Oxic-Anoxic Transition.

    Science.gov (United States)

    Arsic, Maja; Teasdale, Peter R; Welsh, David T; Johnston, Scott G; Burton, Edward D; Hockmann, Kerstin; Bennett, William W

    2018-02-06

    Antimony (Sb) and arsenic (As) are priority environmental contaminants that often co-occur at mining-impacted sites. Despite their chemical similarities, Sb mobility in waterlogged sediments is poorly understood in comparison to As, particularly across the sediment-water interface (SWI) where changes can occur at the millimeter scale. Combined diffusive gradients in thin films (DGT) and diffusive equilibration in thin films (DET) techniques provided a high resolution, in situ comparison between Sb, As, and iron (Fe) speciation and mobility across the SWI in contaminated freshwater wetland sediment mesocosms under an oxic-anoxic-oxic transition. The shift to anoxic conditions released Fe(II), As(III), and As(V) from the sediment to the water column, consistent with As release being coupled to the reductive dissolution of iron(III) (hydr)oxides. Conversely, Sb(III) and Sb(V) effluxed to the water column under oxic conditions and fluxed into the sediment under anoxic conditions. Porewater DGT-DET depth profiles showed apparent decoupling between Fe(II) and Sb release, as Sb was primarily mobilized across the SWI under oxic conditions. Solid-phase X-ray absorption spectroscopy (XAS) revealed the presence of an Sb(III)-S phase in the sediment that increased in proportion with depth and the transition from oxic to anoxic conditions. The results of this study showed that Sb mobilization was decoupled from the Fe cycle and was, therefore, more likely linked to sulfur and/or organic carbon (e.g., most likely authigenic antimony sulfide formation or Sb(III) complexation by reduced organic sulfur functional groups).

  8. Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.

    Science.gov (United States)

    Cendagorta, Joseph R; Powers, Anna; Hele, Timothy J H; Marsalek, Ondrej; Bačić, Zlatko; Tuckerman, Mark E

    2016-11-30

    Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H 2 and D 2 diffusion through a hexagonal face shared by two large cages of clathrate hydrates over a wide range of temperatures. Path integral molecular dynamics simulations are used to compute the free-energy profiles for the diffusion of H 2 and D 2 as a function of temperature. Ring polymer molecular dynamics rate theory, incorporating both exact quantum statistics and approximate quantum dynamical effects, is utilized in the calculations of the H 2 and D 2 diffusion rates in a broad temperature interval. We find that the shape of the quantum free-energy profiles and their height relative to the classical free energy barriers at a given temperature, as well as the rate of diffusion, are strongly affected by competing quantum effects: above 25 K, zero-point energy (ZPE) perpendicular to the reaction path for diffusion between cavities decreases the quantum rate compared to the classical rate, whereas at lower temperatures tunneling outcompetes the ZPE and as a result the quantum rate is greater than the classical rate.

  9. Analytical approximate solutions of the time-domain diffusion equation in layered slabs.

    Science.gov (United States)

    Martelli, Fabrizio; Sassaroli, Angelo; Yamada, Yukio; Zaccanti, Giovanni

    2002-01-01

    Time-domain analytical solutions of the diffusion equation for photon migration through highly scattering two- and three-layered slabs have been obtained. The effect of the refractive-index mismatch with the external medium is taken into account, and approximate boundary conditions at the interface between the diffusive layers have been considered. A Monte Carlo code for photon migration through a layered slab has also been developed. Comparisons with the results of Monte Carlo simulations showed that the analytical solutions correctly describe the mean path length followed by photons inside each diffusive layer and the shape of the temporal profile of received photons, while discrepancies are observed for the continuous-wave reflectance or transmittance.

  10. Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

    Science.gov (United States)

    Good, Brian

    2013-01-01

    Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

  11. Rewiring the network. What helps an innovation to diffuse?

    International Nuclear Information System (INIS)

    Sznajd-Weron, Katarzyna; Szwabiński, Janusz; Weron, Rafał; Weron, Tomasz

    2014-01-01

    A fundamental question related to innovation diffusion is how the structure of the social network influences the process. Empirical evidence regarding real-world networks of influence is very limited. On the other hand, agent-based modeling literature reports different, and at times seemingly contradictory, results. In this paper we study innovation diffusion processes for a range of Watts–Strogatz networks in an attempt to shed more light on this problem. Using the so-called Sznajd model as the backbone of opinion dynamics, we find that the published results are in fact consistent and allow us to predict the role of network topology in various situations. In particular, the diffusion of innovation is easier on more regular graphs, i.e. with a higher clustering coefficient. Moreover, in the case of uncertainty—which is particularly high for innovations connected to public health programs or ecological campaigns—a more clustered network will help the diffusion. On the other hand, when social influence is less important (i.e. in the case of perfect information), a shorter path will help the innovation to spread in the society and—as a result—the diffusion will be easiest on a random graph. (paper)

  12. First-principles assessment of potential ultrafast laser-induced structural transition in Ni

    Energy Technology Data Exchange (ETDEWEB)

    Bévillon, E.; Colombier, J.P., E-mail: jean.philippe.colombier@univ-st-etienne.fr; Stoian, R.

    2016-06-30

    Highlights: • First-principles theory calculations in nonequilibrium conditions. • Electronic temperatures fully and consistently taken into account. • Evaluation of an ultrafast laser-induced solid-to-solid transition in Ni. • Relative energies, phonon spectra and energy path are evaluated. • Discussion on the generation of non-thermal forces in metals. - Abstract: The possibility to trigger ultrafast solid-to-solid transitions in transition metals under femtosecond laser irradiation is investigated by means of first-principles calculations. Electronic heating can drastically modify screening, charge distribution and atomic binding features, potentially determining new structural relaxation paths in the solid phase, before thermodynamic solid-to-liquid transformations set in. Consequently, we evaluate here the effect of electronic excitation on structural stability and conditions for structural transitions. Ni is chosen as a case study for the probability of a solid transition, and the stability of its FCC phase is compared to the non-standard HCP structure while accounting for the heating of the electronic subsystem. From a phonon spectra analysis, we show that the thermodynamic stability order reverses at an electronic temperature of around 10{sup 4} K. Both structures exhibit a dynamic stability, indicating they present a metastability depending on the heating. However, the general hardening of phonon modes with the increase of the electronic temperature points out that no transformation will occur, as confirmed by the study of a typical FCC to HCP diffusionless transformation path, showing an increasing energy barrier. Finally, based on electronic density of states interpretation, the tendency of different metal categories to undergo or not an ultrafast laser-induced structural transition is discussed.

  13. Epstein-Barr Virus: The Path from Latent to Productive Infection.

    Science.gov (United States)

    Chiu, Ya-Fang; Sugden, Bill

    2016-09-29

    The intrinsic properties of different viruses have driven their study. For example, the capacity for efficient productive infection of cultured cells by herpes simplex virus 1 has made it a paradigm for this mode of infection for herpesviruses in general. Epstein-Barr virus, another herpesvirus, has two properties that have driven its study: It causes human cancers, and it exhibits a tractable transition from its latent to its productive cycle in cell culture. Here, we review our understanding of the path Epstein-Barr virus follows to move from a latent infection to and through its productive cycle. We use information from human infections to provide a framework for describing studies in cell culture and, where possible, the molecular resolutions from these studies. We also pose questions whose answers we think are pivotal to understanding this path, and we provide answers where we can.

  14. Asymptotic equivalence of neutron diffusion and transport in time-independent reactor systems

    International Nuclear Information System (INIS)

    Borysiewicz, M.; Mika, J.; Spiga, G.

    1982-01-01

    Presented in this paper is the asymptotic analysis of the time-independent neutron transport equation in the second-order variational formulation. The small parameter introduced into the equation is an estimate of the ratio of absorption and leakage to scattering in the system considered. When the ratio tends to zero, the weak solution to the transport problem tends to the weak solution of the diffusion problem, including properly defined boundary conditions. A formula for the diffusion coefficient different from that based on averaging the transport mean-free-path is derived

  15. Leaky-box approximation to the fractional diffusion model

    International Nuclear Information System (INIS)

    Uchaikin, V V; Sibatov, R T; Saenko, V V

    2013-01-01

    Two models based on fractional differential equations for galactic cosmic ray diffusion are applied to the leaky-box approximation. One of them (Lagutin-Uchaikin, 2000) assumes a finite mean free path of cosmic ray particles, another one (Lagutin-Tyumentsev, 2004) uses distribution with infinite mean distance between collision with magnetic clouds, when the trajectories have form close to ballistic. Calculations demonstrate that involving boundary conditions is incompatible with spatial distributions given by the second model.

  16. Influence of the transversal diffusion/dispersion on the radionuclide migration in porous media - investigation of analytically solvable problems for geological layer structures. Der Einfluss der transversalen Diffusion/Dispersion auf die Migration von Radionukliden in poroesen Medien - Untersuchung analytisch loesbarer Probleme fuer geolog. Schichtstrukturen

    Energy Technology Data Exchange (ETDEWEB)

    Schmocker, U

    1980-07-01

    Repositories in geological formations are planned for the final disposal of radioactive wastes produced by nuclear power. Generally, water entry leading to leaching of the waste matrix is considered as the critical process which can result in release of radionuclides from a waste repository. In risk analyses for waste repositories the migration of radionuclides through the geosphere is usually described mathematically by a one-dimensional transport model. On the other hand the hydrological calculational models used for determining the critical migration paths are invariably two- or three-dimensional. A one-dimensional transport calculation always gives conservative results for a specific migration path because the influence of the transverse dispersion/diffusion effect is neglected. This effect results in an additional decrease of the nuclide concentration along the migration path. On the other hand radionuclides can spread to adjacent geological formations which are not taken into account in a one-dimensional model. If the water velocities in these formations are higher than along the original (one-dimensional) migration path or if the distance to the biosphere (e.g. lake, river or well) is shorter, then the process of the transverse diffusion/dispersion can represent an additional risk. The present work deals with the influence of the transverse diffusion/dispersion effect on the migration of radionuclides through the geosphere. We restrict ourselves to migration in porous media which is the standard approach of most existing transport models. For modelling the transport of radionuclides in fissured systems there exist only a few preliminary calculational approaches to date. We are mainly interested in analytically soluble problems which take into account the transverse diffusion/dispersion effect. This procedure permits investigation of the most important effects in a simple and direct manner. 17 refs., 36 figs., 2 tabs.

  17. Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Han, Zongying [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Union Research Center of Fuel Cell, School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Chen, Haipeng [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Zhou, Shixue, E-mail: zhoushixue66@163.com [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China)

    2017-02-01

    Highlights: • Clarify the effect of vacancy defect on H{sub 2} dissociation on Mg (0001) surface. • Demonstrate the effects of vacancy defect on H atom diffusion. • Reveal the minimum energy diffusion path of H atom from magnesium surface into bulk. - Abstract: First-principles calculations with the density functional theory (DFT) have been carried out to study dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces. Results show that energy barriers of 1.42 eV and 1.28 eV require to be overcome for H{sub 2} dissociation on defect-free and vacancy defective Mg (0001) surfaces respectively, indicating that reactivity of Mg (0001) surface is moderately increased due to vacancy defect. Besides, the existence of vacancy defect changes the preferential H atom diffusion entrance to the subsurface and reduces the diffusion energy barrier. An interesting remark is that the minimum energy diffusion path of H atom from magnesium surface into bulk is a spiral channel formed by staggered octahedral and tetrahedral interstitials. The diffusion barriers computed for H atom penetration from the surface into inner-layers are all less than 0.70 eV, which is much smaller than the activation energy for H{sub 2} dissociation on the Mg (0001) surface. This suggests that H{sub 2} dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.

  18. Diffusion behavior and atomic mobilities for fcc Cu–Cr–Ni alloys

    International Nuclear Information System (INIS)

    Xu, Gaochi; Liu, Yajun; Lei, Fuyue; Sheng, Guang; Kang, Zhitao

    2015-01-01

    In this work, diffusion couples of fcc Cu–Cr–Ni alloys annealed at 1373 K for 80 h are investigated. The interdiffusion coefficients are retrieved from common compositions of two diffusion couples, which are then combined with thermodynamic descriptions to explore atomic mobilities of Cu, Cr and Ni in fcc Cu–Cr–Ni alloys within the CALPHAD framework. In order to confirm the quality of such kinetic characteristics, a comparison between calculated and experimentally measured concentration profiles of diffusion couples and diffusion paths in Gibbs triangle is made, where the agreement is excellent. The results of this study contribute to the establishment of a general Ni-based mobility database for alloy design. - Highlights: • Atomic mobilities of fcc Cu–Cr–Ni phases were determined. • Experimental interdiffusivities were critically evaluated. • Main and cross interdiffusivities show their peculiarities. • The profiles reveal kinetic importance for alloy microstructures

  19. Diffusion of intrinsic localized modes by attractor hopping

    International Nuclear Information System (INIS)

    Meister, Matthias; Vazquez, Luis

    2003-01-01

    Propagating intrinsic localized modes exist in the damped-driven discrete sine-Gordon chain as attractors of the dynamics. The equations of motion of the system are augmented with Gaussian white noise in order to model the effects of temperature on the system. The noise induces random transitions between attracting configurations corresponding to opposite signs of the propagation velocity of the mode, which leads to a diffusive motion of the excitation. The Heun method is used to numerically generate the stochastic time-evolution of the configuration. We also present a theoretical model for the diffusion which contains two parameters, a transition probability θ and a delay time τ A . The mean value and the variance of the position of the intrinsic localized mode, obtained from simulations, can be fitted well with the predictions of our model, θ and τ A being used as parameters in the fit. After a transition period following the switching on of the noise, the variance shows a linear behaviour as a function of time and the mean value remains constant. An increase in the strength of the noise lowers the variance, leads to an increase in θ, a decrease in τ A and reduces the average distance a mode travels during the transition period

  20. Diffusion of intrinsic localized modes by attractor hopping

    Energy Technology Data Exchange (ETDEWEB)

    Meister, Matthias [Dpto FIsica de la Materia Condensada, Facultad de Ciencias, Universidad de Zaragoza, 50009 Zaragoza (Spain); Instituto de Biocomputacion y FIsica de Sistemas Complejos, Universidad de Zaragoza, 50009 Zaragoza (Spain); Vazquez, Luis [Dpto Matematica Aplicada, Facultad de Informatica, Universidad Complutense de Madrid, 28040 Madrid (Spain); Centro de AstrobiologIa (CSIC-INTA), 28850 Torrejon de Ardoz (Spain)

    2003-11-28

    Propagating intrinsic localized modes exist in the damped-driven discrete sine-Gordon chain as attractors of the dynamics. The equations of motion of the system are augmented with Gaussian white noise in order to model the effects of temperature on the system. The noise induces random transitions between attracting configurations corresponding to opposite signs of the propagation velocity of the mode, which leads to a diffusive motion of the excitation. The Heun method is used to numerically generate the stochastic time-evolution of the configuration. We also present a theoretical model for the diffusion which contains two parameters, a transition probability {theta} and a delay time {tau}{sub A}. The mean value and the variance of the position of the intrinsic localized mode, obtained from simulations, can be fitted well with the predictions of our model, {theta} and {tau}{sub A} being used as parameters in the fit. After a transition period following the switching on of the noise, the variance shows a linear behaviour as a function of time and the mean value remains constant. An increase in the strength of the noise lowers the variance, leads to an increase in {theta}, a decrease in {tau}{sub A} and reduces the average distance a mode travels during the transition period.

  1. Transitions and transition management. The case of an emission-low energy supply

    International Nuclear Information System (INIS)

    Rotmans, J.; Van Asselt, M.; Molendijk, K.; Kemp, R.; Geels, F.; Verbong, G.

    2000-12-01

    Transitions are societal transformation processes that occur in at least one generation (i.e. 25 years). Transitions are structural changes of the society or a complex part of that society. Transitions show technological, economical, ecological, socio-cultural and institutional developments on different levels. A transition is the result of slow changes (developments in supplies) and fast dynamics (flows). In general, four transition phases can be distinguished: (1) a pre-development phase of dynamic equilibrium in which the status quo does not change much; (2) a take-off phase in which the process of change is started; (3) an acceleration phase in which structural changes occur, resulting in collective learning processes, diffusion and processes of implementation; (4) a stabilization phase in which the speed of societal changes decreases and a new dynamic equilibrium exists. Within the framework of the preparatory process of the Fourth Dutch National Environmental Plan (NMP4) a study has been carried out to explore the transition concept, focusing on an emission-low energy supply in the Netherlands. 49 refs

  2. Diffusion-Cooled Tantalum Hot-Electron Bolometer Mixers

    Science.gov (United States)

    Skalare, Anders; McGrath, William; Bumble, Bruce; LeDuc, Henry

    2004-01-01

    A batch of experimental diffusion-cooled hot-electron bolometers (HEBs), suitable for use as mixers having input frequencies in the terahertz range and output frequencies up to about a gigahertz, exploit the superconducting/normal-conducting transition in a thin strip of tantalum. The design and operation of these HEB mixers are based on mostly the same principles as those of a prior HEB mixer that exploited the superconducting/normal- conducting transition in a thin strip of niobium and that was described elsewhere.

  3. Diffusion and mixing in gravity-driven dense granular flows.

    Science.gov (United States)

    Choi, Jaehyuk; Kudrolli, Arshad; Rosales, Rodolfo R; Bazant, Martin Z

    2004-04-30

    We study the transport properties of particles draining from a silo using imaging and direct particle tracking. The particle displacements show a universal transition from superdiffusion to normal diffusion, as a function of the distance fallen, independent of the flow speed. In the superdiffusive (but sub-ballistic) regime, which occurs before a particle falls through its diameter, the displacements have fat-tailed and anisotropic distributions. In the diffusive regime, we observe very slow cage breaking and Péclet numbers of order 100, contrary to the only previous microscopic model (based on diffusing voids). Overall, our experiments show that diffusion and mixing are dominated by geometry, consistent with long-lasting contacts but not thermal collisions, as in normal fluids.

  4. Classically exact surface diffusion constants at arbitrary temperature

    International Nuclear Information System (INIS)

    Voter, A.F.; Cohen, J.M.

    1989-01-01

    An expression is presented for computing the classical diffusion constant of a point defect (e.g., an adatom) in an infinite lattice of binding sites at arbitrary temperature. The transition state theory diffusion constant is simply multiplied by a dynamical correction factor that is computed from short-time classical trajectories initiated at the site boundaries. The time scale limitations of direct molecular dynamics are thus avoided in the low- and middle-temperature regimes. The expression results from taking the time derivative of the particle mean-square displacement in the lattice-discretized coordinate system. Applications are presented for surface diffusion on fcc(100) and fcc(111) Lennard-Jones crystal faces

  5. MinePath: Mining for Phenotype Differential Sub-paths in Molecular Pathways

    Science.gov (United States)

    Koumakis, Lefteris; Kartsaki, Evgenia; Chatzimina, Maria; Zervakis, Michalis; Vassou, Despoina; Marias, Kostas; Moustakis, Vassilis; Potamias, George

    2016-01-01

    Pathway analysis methodologies couple traditional gene expression analysis with knowledge encoded in established molecular pathway networks, offering a promising approach towards the biological interpretation of phenotype differentiating genes. Early pathway analysis methodologies, named as gene set analysis (GSA), view pathways just as plain lists of genes without taking into account either the underlying pathway network topology or the involved gene regulatory relations. These approaches, even if they achieve computational efficiency and simplicity, consider pathways that involve the same genes as equivalent in terms of their gene enrichment characteristics. Most recent pathway analysis approaches take into account the underlying gene regulatory relations by examining their consistency with gene expression profiles and computing a score for each profile. Even with this approach, assessing and scoring single-relations limits the ability to reveal key gene regulation mechanisms hidden in longer pathway sub-paths. We introduce MinePath, a pathway analysis methodology that addresses and overcomes the aforementioned problems. MinePath facilitates the decomposition of pathways into their constituent sub-paths. Decomposition leads to the transformation of single-relations to complex regulation sub-paths. Regulation sub-paths are then matched with gene expression sample profiles in order to evaluate their functional status and to assess phenotype differential power. Assessment of differential power supports the identification of the most discriminant profiles. In addition, MinePath assess the significance of the pathways as a whole, ranking them by their p-values. Comparison results with state-of-the-art pathway analysis systems are indicative for the soundness and reliability of the MinePath approach. In contrast with many pathway analysis tools, MinePath is a web-based system (www.minepath.org) offering dynamic and rich pathway visualization functionality, with the

  6. DCC DIFFUSE Standards Frameworks: A Standards Path through the Curation Lifecycle

    Directory of Open Access Journals (Sweden)

    Sarah Higgins

    2009-10-01

    Full Text Available Normal 0 false false false MicrosoftInternetExplorer4 DCC DIFFUSE Standards Frameworks aims to offer domain specific advice on standards relevant to digital preservation and curation, to help curators identify which standards they should be using and where they can be appropriately implemented, to ensure authoritative digital material. The Project uses the DCC Curation Lifecycle Model and Web 2.0 technology, to visually present standards frameworks for a number of disciplines. The Digital Curation Centre (DCC is actively working with a different relevant organisations to present searchable frameworks of standards, for a number of domains. These include digital repositories, records management, the geo-information sector, archives and the museum sector. Other domains, such as e-science, will shortly be investigated.

  7. Business models for maximising the diffusion of technological innovations for climate-smart agriculture

    NARCIS (Netherlands)

    Long, Thomas B.; Blok, Vincent; Poldner, Kim

    2017-01-01

    Technological innovations will play a prominent role in the transition to climate-smart agriculture (CSA). However, CSA technological innovation diffusion is subject to socio-economic barriers. The success of innovations is partly dependent on the business models that are used to diffuse them.

  8. Path Hopping: An MTD Strategy for Long-Term Quantum-Safe Communication

    Directory of Open Access Journals (Sweden)

    Reihaneh Safavi-Naini

    2018-01-01

    Full Text Available Moving target defense (MTD strategies have been widely studied for securing computer systems. We consider using MTD strategies to provide long-term cryptographic security for message transmission against an eavesdropping adversary who has access to a quantum computer. In such a setting, today’s widely used cryptographic systems including Diffie-Hellman key agreement protocol and RSA cryptosystem will be insecure and alternative solutions are needed. We will use a physical assumption, existence of multiple communication paths between the sender and the receiver, as the basis of security, and propose a cryptographic system that uses this assumption and an MTD strategy to guarantee efficient long-term information theoretic security even when only a single path is not eavesdropped. Following the approach of Maleki et al., we model the system using a Markov chain, derive its transition probabilities, propose two security measures, and prove results that show how to calculate these measures using transition probabilities. We define two types of attackers that we call risk-taking and risk-averse and compute our proposed measures for the two types of adversaries for a concrete MTD strategy. We will use numerical analysis to study tradeoffs between system parameters, discuss our results, and propose directions for future research.

  9. Diffusion of 1,4-butanedithiol radicals on Au(111) and Au(100): A DFT-based comparison

    Energy Technology Data Exchange (ETDEWEB)

    Franke, Andreas; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel, 24098 Kiel (Germany)

    2010-07-01

    Organic molecules chemisorbed on surfaces hold the perspective of surface functionalization. The 1,4-butanedithiol radical chemisorbed at the Au(111) or Au(100) surface serves as a model system for the S-Au molecule-substrate bond. Density functional total-energy calculations have been carried out for the chemisorption of the radical on the unreconstructed Au surfaces, which are both known to be stabilized under electrochemical conditions. Local minima with close-by energies indicate multi-valley potential-energy surfaces, which originate from the interplay between the two S-Au adsorbate-substrate bonds and the internal degrees of freedom of the butanedithiol radical. Diffusion paths of the radical on both Au surfaces have been calculated within DFT using VASP. The diffusion barriers for translation and rotation of the radical differ. They can be fine-tuned by varying the applied potential in the electrochemical cell. This is considered theoretically by inspecting the variation of the dipole moment along the reaction paths. Consequences for the dynamics of succeeding diffusion hops are discussed.

  10. Impulsive noise suppression in color images based on the geodesic digital paths

    Science.gov (United States)

    Smolka, Bogdan; Cyganek, Boguslaw

    2015-02-01

    In the paper a novel filtering design based on the concept of exploration of the pixel neighborhood by digital paths is presented. The paths start from the boundary of a filtering window and reach its center. The cost of transitions between adjacent pixels is defined in the hybrid spatial-color space. Then, an optimal path of minimum total cost, leading from pixels of the window's boundary to its center is determined. The cost of an optimal path serves as a degree of similarity of the central pixel to the samples from the local processing window. If a pixel is an outlier, then all the paths starting from the window's boundary will have high costs and the minimum one will also be high. The filter output is calculated as a weighted mean of the central pixel and an estimate constructed using the information on the minimum cost assigned to each image pixel. So, first the costs of optimal paths are used to build a smoothed image and in the second step the minimum cost of the central pixel is utilized for construction of the weights of a soft-switching scheme. The experiments performed on a set of standard color images, revealed that the efficiency of the proposed algorithm is superior to the state-of-the-art filtering techniques in terms of the objective restoration quality measures, especially for high noise contamination ratios. The proposed filter, due to its low computational complexity, can be applied for real time image denoising and also for the enhancement of video streams.

  11. Ultrasonic Examination of Jet Pump Diffuser Assemblies

    International Nuclear Information System (INIS)

    Hacker, M.; Levesque, M.; Whitman, G.

    1998-01-01

    In October 1997 the Boiling Water REactor Vessel and Internals Project (BWRVIP) issued the BWR Jet Pump Assembly Inspection and Flaw Evaluation Guidelines (BWRVIP-41). This document identified several welds on the jet pump diffuser assembly that are susceptible to Intergranular Stress Corrosion Cracking (IGSCC) or fatigue, and whose failure could result in jet pump disassembly. Based on the potential for failures, the document recommends inspection of 50% of the high priority welds at the next refueling outage for each BWR, with 100% expansion if flaws are identified. Because each diffuser assembly contains as many as six high priority welds, and access to these welds from the annulus is very restricted, implementing these recommendations can have a significant impact on outage critical path. In an effort to minimize the impact of implementing these recommendations, Framatome Technologies, Inc (FTI) developed a method to perform ultrasonic examinations of the jet pump diffuser assembly welds utilizing remotely operated equipment from the inner diameter (ID) of the diffuser assembly. This paper will discuss the tooling, ultrasonic methods, and delivery techniques used to perform the examinations, as well as the results obtained from a spring 1998 deployment of the system at a U.S. Nuclear Generating Plant. (Author)

  12. Non-Local Diffusion of Energetic Electrons during Solar Flares

    Science.gov (United States)

    Bian, N. H.; Emslie, G.; Kontar, E.

    2017-12-01

    The transport of the energy contained in suprathermal electrons in solar flares plays a key role in our understanding of many aspects of flare physics, from the spatial distributions of hard X-ray emission and energy deposition in the ambient atmosphere to global energetics. Historically the transport of these particles has been largely treated through a deterministic approach, in which first-order secular energy loss to electrons in the ambient target is treated as the dominant effect, with second-order diffusive terms (in both energy and angle) generally being either treated as a small correction or even neglected. Here, we critically analyze this approach, and we show that spatial diffusion through pitch-angle scattering necessarily plays a very significant role in the transport of electrons. We further show that a satisfactory treatment of the diffusion process requires consideration of non-local effects, so that the electron flux depends not just on the local gradient of the electron distribution function but on the value of this gradient within an extended region encompassing a significant fraction of a mean free path. Our analysis applies generally to pitch-angle scattering by a variety of mechanisms, from Coulomb collisions to turbulent scattering. We further show that the spatial transport of electrons along the magnetic field of a flaring loop can be modeled as a Continuous Time Random Walk with velocity-dependent probability distribution functions of jump sizes and occurrences, both of which can be expressed in terms of the scattering mean free path.

  13. Specifically Prescribed Dynamic Thermodynamic Paths and Resolidification Experiments

    International Nuclear Information System (INIS)

    Nguyen, J; Orlikowski, D; Streitz, F; Holmes, N; Moriarty, J

    2003-11-01

    We describe here a series of dynamic compression experiments using impactors with specifically prescribed density profiles. Building upon previous impactor designs, we compose our functionally graded density impactors of materials whose densities vary from about 0.1 g/cc to more than 15 g/cc. These impactors, whose density profiles are not restricted to be monotonic, can be used to generate prescribed thermodynamic paths in the targets. These paths include quasi-isentropes as well as combinations of shock, rarefraction, and quasi-isentropic compression waves. The time-scale of these experiments ranges from nanoseconds to several microseconds. Strain-rates in the quasi-isentropic compression experiments vary from approximately 10 4 s -1 to 10 6 s -1 . We applied this quasi-isentropic compression technique to resolidify water where ice is at a higher temperature than the initial water sample. The particle velocity of quasi-isentropically compressed water exhibits a two-wave structure and sample thickness scales consistently with water-ice phase transition time. Experiments on resolidification of molten bismuth are also promising

  14. Nonlinear radiation transport problems involving widely varying mean free paths

    International Nuclear Information System (INIS)

    Chapline, G. Jr.; Wood, L.

    1976-01-01

    In this report a method is given for modifying the Monte-Carlo approach so that one can accurately treat problems that involve both large and small mean free paths. This method purports to offer the advantages of the general Monte Carlo technique as far as relatively great accuracy of simulation of microscopic physical phenomena is concerned, and the advantage of a diffusion theory approach as far as decent time steps in thick problems are concerned; it does suffer from something of the statistical fluctuation problems of the Monte Carlo, although in analytically attenuated and modified form

  15. Transition duct system with straight ceramic liner for delivering hot-temperature gases in a combustion turbine engine

    Science.gov (United States)

    Wiebe, David J.

    2017-05-16

    A transition duct system (10) for delivering hot-temperature gases from a plurality of combustors in a combustion turbine engine is provided. The system includes an exit piece (16) for each combustor. The exit piece may include a straight path segment (26) for receiving a gas flow from a respective combustor. A straight ceramic liner (40) may be inwardly disposed onto a metal outer shell (38) along the straight path segment of the exit piece. Structural arrangements are provided to securely attach the ceramic liner in the presence of substantial flow path pressurization. Cost-effective serviceability of the transition duct systems is realizable since the liner can be readily removed and replaced as needed.

  16. Critical behaviour of continuous phase transitions with infinitely many absorbing states

    International Nuclear Information System (INIS)

    Hua Dayin; Wang Lieyan; Chen Ting

    2006-01-01

    A lattice gas model is proposed for the A 2 + 2B 2 → 2B 2 A reaction system with particle diffusion. In the model, A 2 dissociates in the random dimer-filling mechanism and B 2 dissociation is in the end-on dimer-filling mechanism. A reactive window appears and the system exhibits a continuous phase transition from a reactive state to a covered state with infinitely many absorbing states. When the diffusion of particle A and AB is included, there are still infinitely many absorbing states for the continuous phase transition, but it is found that the critical behaviour changes from the directed percolation (DP) class to the pair contact process with diffusion (PCPD) class

  17. Ballistic and Diffusive Thermal Conductivity of Graphene

    Science.gov (United States)

    Saito, Riichiro; Masashi, Mizuno; Dresselhaus, Mildred S.

    2018-02-01

    This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. Phonon-related thermal conductivity of graphene is calculated as a function of the temperature and sample size of graphene in which the crossover of ballistic and diffusive thermal conductivity occurs at around 100 K. The diffusive thermal conductivity of graphene is evaluated by calculating the phonon mean free path for each phonon mode in which the anharmonicity of a phonon and the phonon scattering by a 13C isotope are taken into account. We show that phonon-phonon scattering of out-of-plane acoustic phonon by the anharmonic potential is essential for the largest thermal conductivity. Using the calculated results, we can design the optimum sample size, which gives the largest thermal conductivity at a given temperature for applying thermal conducting devices.

  18. Diffusion of combined heat and power in Dutch greenhouses : A case study

    NARCIS (Netherlands)

    Dijkema, G.P.J.; Kasmire, J.; Van der Veen, R.A.C.

    2012-01-01

    This report presents the case study of the rapid diffusion of combined heat and power (CHP) units in the Dutch greenhouse horticulture in the period 2003-2009. The aim of the case study is to find explanations for this particular transition, and to generalize on the nature of technology diffusion

  19. Constructing ordinal partition transition networks from multivariate time series.

    Science.gov (United States)

    Zhang, Jiayang; Zhou, Jie; Tang, Ming; Guo, Heng; Small, Michael; Zou, Yong

    2017-08-10

    A growing number of algorithms have been proposed to map a scalar time series into ordinal partition transition networks. However, most observable phenomena in the empirical sciences are of a multivariate nature. We construct ordinal partition transition networks for multivariate time series. This approach yields weighted directed networks representing the pattern transition properties of time series in velocity space, which hence provides dynamic insights of the underling system. Furthermore, we propose a measure of entropy to characterize ordinal partition transition dynamics, which is sensitive to capturing the possible local geometric changes of phase space trajectories. We demonstrate the applicability of pattern transition networks to capture phase coherence to non-coherence transitions, and to characterize paths to phase synchronizations. Therefore, we conclude that the ordinal partition transition network approach provides complementary insight to the traditional symbolic analysis of nonlinear multivariate time series.

  20. Nuclear Quantum Effects in H+ and OH- Diffusion Along Confined Water Wires from Ab Initio Path Integral Molecular Dyanmics

    Science.gov (United States)

    Rossi, Mariana; Ceriotti, Michele; Manolopoulos, David

    Diffusion of H+ and OH- along water wires provides an efficient mechanism for charge transport that is exploited by biological systems and shows promise in technological applications. However, what is lacking for a better control and design of these systems is a thorough theoretical understanding of the diffusion process at the atomic scale. Here we consider H+ and OH- in finite water wires using density functional theory. We employ machine learning techniques to identify the charged species, thus obtaining an agnostic definition of the charge. We employ thermostated ring polymer molecular dynamics and extract a ``universal'' diffusion coefficient from simulations with different wire sizes by considering Langevin dynamics on the potential of mean force of the charged species. In the classical case, diffusion coefficients depend significantly on the potential energy surface, in particular on how dispersion forces modulate O-O distances. NQEs, however, make the diffusion less sensitive to the underlying potential and geometry of the wire, presumably making them more robust to environment fluctuations.

  1. Combined Cycle Engine Large-Scale Inlet for Mode Transition Experiments: System Identification Rack Hardware Design

    Science.gov (United States)

    Thomas, Randy; Stueber, Thomas J.

    2013-01-01

    The System Identification (SysID) Rack is a real-time hardware-in-the-loop data acquisition (DAQ) and control instrument rack that was designed and built to support inlet testing in the NASA Glenn Research Center 10- by 10-Foot Supersonic Wind Tunnel. This instrument rack is used to support experiments on the Combined-Cycle Engine Large-Scale Inlet for Mode Transition Experiment (CCE? LIMX). The CCE?LIMX is a testbed for an integrated dual flow-path inlet configuration with the two flow paths in an over-and-under arrangement such that the high-speed flow path is located below the lowspeed flow path. The CCE?LIMX includes multiple actuators that are designed to redirect airflow from one flow path to the other; this action is referred to as "inlet mode transition." Multiple phases of experiments have been planned to support research that investigates inlet mode transition: inlet characterization (Phase-1) and system identification (Phase-2). The SysID Rack hardware design met the following requirements to support Phase-1 and Phase-2 experiments: safely and effectively move multiple actuators individually or synchronously; sample and save effector control and position sensor feedback signals; automate control of actuator positioning based on a mode transition schedule; sample and save pressure sensor signals; and perform DAQ and control processes operating at 2.5 KHz. This document describes the hardware components used to build the SysID Rack including their function, specifications, and system interface. Furthermore, provided in this document are a SysID Rack effectors signal list (signal flow); system identification experiment setup; illustrations indicating a typical SysID Rack experiment; and a SysID Rack performance overview for Phase-1 and Phase-2 experiments. The SysID Rack described in this document was a useful tool to meet the project objectives.

  2. Wave Augmented Diffusers for Centrifugal Compressors

    Science.gov (United States)

    Paxson, Daniel E.; Skoch, Gary J.

    1998-01-01

    A conceptual device is introduced which would utilize unsteady wave motion to slow and turn flows in the diffuser section of a centrifugal compressor. The envisioned device would substantially reduce the size of conventional centrifugal diffusers by eliminating the relatively large ninety degree bend needed to turn the flow from the radial/tangential to the axial direction. The bend would be replaced by a wall and the flow would instead exit through a series of rotating ports located on a disk, adjacent to the diffuser hub, and fixed to the impeller shaft. The ports would generate both expansion and compression waves which would rapidly transition from the hub/shroud (axial) direction to the radial/tangential direction. The waves would in turn induce radial/tangential and axial flow. This paper presents a detailed description of the device. Simplified cycle analysis and performance results are presented which were obtained using a time accurate, quasi-one-dimensional CFD code with models for turning, port flow conditions, and losses due to wall shear stress. The results indicate that a periodic wave system can be established which yields diffuser performance comparable to a conventional diffuser. Discussion concerning feasibility, accuracy, and integration follow.

  3. Multi-AGV path planning with double-path constraints by using an improved genetic algorithm.

    Directory of Open Access Journals (Sweden)

    Zengliang Han

    Full Text Available This paper investigates an improved genetic algorithm on multiple automated guided vehicle (multi-AGV path planning. The innovations embody in two aspects. First, three-exchange crossover heuristic operators are used to produce more optimal offsprings for getting more information than with the traditional two-exchange crossover heuristic operators in the improved genetic algorithm. Second, double-path constraints of both minimizing the total path distance of all AGVs and minimizing single path distances of each AGV are exerted, gaining the optimal shortest total path distance. The simulation results show that the total path distance of all AGVs and the longest single AGV path distance are shortened by using the improved genetic algorithm.

  4. CHALLENGES OF THE PATH TOWARDS AN ENLARGED EUROPE: SOUTH EASTERN EUROPE - INEQUALITY AND SOCIAL EXCLUSION

    Directory of Open Access Journals (Sweden)

    Iulian Oneasca

    2007-10-01

    Full Text Available “Challenges of the path towards an enlarged Europe: South Eastern Europe” is a series of articles dedicated to support the improvement of the national strategies for mitigating poverty and promoting social inclusion. It aims to make a better use of existing theories and studies, as well as of the national experiences and to support the co-operation on these topics between the transition countries in the region. This paper opens the series of articles, introducing the inequality and social exclusion problem. An overview of the issue is presented and the challenge of the path towards EU integration is analysed with a strong political focus. The main assistance programmes are identified and the challenge termed: regional learning process on a common social inclusion strategy. Sharing the transition and accession experiences in the region helps countries to strengthen the strategic dimension of their policies. It is a political project that takes into account the density of the developed strategic frameworks and the diversity of social economic trends and traditions in the region. It also considers the proximity of the EU and the transition and accession experience of its member states in the region. General policy guidance and some practical rules of the thumb shed some light on policy recommendations.

  5. Combined heat and power in Dutch greenhouses: A case study of technology diffusion

    International Nuclear Information System (INIS)

    Veen, Reinier A.C. van der; Kasmire, Julia

    2015-01-01

    This paper presents a case study of the rapid diffusion of combined heat and power (CHP) units through the Dutch greenhouse horticulture sector between 2003 and 2009 in order to gain new insights regarding technology transitions. We present a sectoral diffusion analysis framework, which we apply to identify and examine developments in technical, economic, institutional, cultural and ecological domains that all contributed to an emergent and thorough CHP diffusion in the Dutch greenhouse sector. Five identified key drivers behind the CHP diffusion are the opening of the energy market in 2002, the high spark spread during the transition period, the compatibility of output of a CHP unit with greenhouse demand, the flexibility provided by heat buffers, and the cooperative and competitive greenhouse sector culture. We conclude that policies to stimulate or steer technology diffusion will benefit from an in-depth analysis of domain interactions and company decision-making processes. Such an in-depth analysis makes for well informed and targeted policies that are better able to steer an industrial sector effectively and in a socially desired direction. - Highlights: • We present a sectoral diffusion analysis framework. • We describe the case of the diffusion of cogeneration (CHP) in Dutch greenhouses. • We extract five key drivers of CHP diffusion in the Dutch greenhouse sector. • The case shows how technology diffusion emerges from co-evolutionary mechanisms. • We conclude that a co-evolutionary sectoral analysis will inform innovation policy.

  6. Applications of a systematic homogenization theory for nodal diffusion methods

    International Nuclear Information System (INIS)

    Zhang, Hong-bin; Dorning, J.J.

    1992-01-01

    The authors recently have developed a self-consistent and systematic lattice cell and fuel bundle homogenization theory based on a multiple spatial scales asymptotic expansion of the transport equation in the ratio of the mean free path to the reactor characteristics dimension for use with nodal diffusion methods. The mathematical development leads naturally to self-consistent analytical expressions for homogenized diffusion coefficients and cross sections and flux discontinuity factors to be used in nodal diffusion calculations. The expressions for the homogenized nuclear parameters that follow from the systematic homogenization theory (SHT) are different from those for the traditional flux and volume-weighted (FVW) parameters. The calculations summarized here show that the systematic homogenization theory developed recently for nodal diffusion methods yields accurate values for k eff and assembly powers even when compared with the results of a fine mesh transport calculation. Thus, it provides a practical alternative to equivalence theory and GET (Ref. 3) and to simplified equivalence theory, which requires auxiliary fine-mesh calculations for assemblies embedded in a typical environment to determine the discontinuity factors and the equivalent diffusion coefficient for a homogenized assembly

  7. Diffusion of gases into the lung: How physics can help to understand ...

    Indian Academy of Sciences (India)

    In the human lung, the gas transfer between air and blood is achieved in terminal units that are called `acini'. Whereas convection is still the predominant transport phenomenon at the acinus entrance, most of the acinar surface is in fact accessed by diffusion. The transition between convection and diffusion, and thus the ...

  8. The effects of composition and thermal path on hot ductility of forging steels

    Science.gov (United States)

    Connolly, Brendan M.

    This work examines the effects of composition and thermal path on the hot ductility of several forging steels with varied aluminum and nitrogen content. The primary mechanisms and controlling factors related to hot ductility are identified with a focus on the role of precipitates and segregation. The unique thermal paths and solidification structures of large cross-section forging ingots are discussed. Hot ductility testing is performed in a manner that approximates industrial conditions experienced by large cross-section forging ingots. A computer model for precipitation of aluminum nitride and vanadium nitride in austenite is presented. Industrial material is examined for comparison to experimental findings. It is found that increased aluminum and nitrogen content coarsens the as-solidified structure. The combined effects of microsegregation and uphill diffusion during deformation allow for carbide precipitation at prior austenite grain boundaries which reduces the hot ductility.

  9. Non-equilibrium phase transition

    International Nuclear Information System (INIS)

    Mottola, E.; Cooper, F.M.; Bishop, A.R.; Habib, S.; Kluger, Y.; Jensen, N.G.

    1998-01-01

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Non-equilibrium phase transitions play a central role in a very broad range of scientific areas, ranging from nuclear, particle, and astrophysics to condensed matter physics and the material and biological sciences. The aim of this project was to explore the path to a deeper and more fundamental understanding of the common physical principles underlying the complex real time dynamics of phase transitions. The main emphasis was on the development of general theoretical tools to deal with non-equilibrium processes, and of numerical methods robust enough to capture the time-evolving structures that occur in actual experimental situations. Specific applications to Laboratory multidivisional efforts in relativistic heavy-ion physics (transition to a new phase of nuclear matter consisting of a quark-gluon plasma) and layered high-temperature superconductors (critical currents and flux flow at the National High Magnetic Field Laboratory) were undertaken

  10. Modeling a Single SEP Event from Multiple Vantage Points Using the iPATH Model

    Science.gov (United States)

    Hu, Junxiang; Li, Gang; Fu, Shuai; Zank, Gary; Ao, Xianzhi

    2018-02-01

    Using the recently extended 2D improved Particle Acceleration and Transport in the Heliosphere (iPATH) model, we model an example gradual solar energetic particle event as observed at multiple locations. Protons and ions that are energized via the diffusive shock acceleration mechanism are followed at a 2D coronal mass ejection-driven shock where the shock geometry varies across the shock front. The subsequent transport of energetic particles, including cross-field diffusion, is modeled by a Monte Carlo code that is based on a stochastic differential equation method. Time intensity profiles and particle spectra at multiple locations and different radial distances, separated in longitudes, are presented. The results shown here are relevant to the upcoming Parker Solar Probe mission.

  11. Spin-Hall effect and emergent antiferromagnetic phase transition in n-Si

    Science.gov (United States)

    Lou, Paul C.; Kumar, Sandeep

    2018-04-01

    Spin current experiences minimal dephasing and scattering in Si due to small spin-orbit coupling and spin-lattice interactions is the primary source of spin relaxation. We hypothesize that if the specimen dimension is of the same order as the spin diffusion length then spin polarization will lead to non-equilibrium spin accumulation and emergent phase transition. In n-Si, spin diffusion length has been reported up to 6 μm. The spin accumulation in Si will modify the thermal transport behavior of Si, which can be detected with thermal characterization. In this study, we report observation of spin-Hall effect and emergent antiferromagnetic phase transition behavior using magneto-electro-thermal transport characterization. The freestanding Pd (1 nm)/Ni80Fe20 (75 nm)/MgO (1 nm)/n-Si (2 μm) thin film specimen exhibits a magnetic field dependent thermal transport and spin-Hall magnetoresistance behavior attributed to Rashba effect. An emergent phase transition is discovered using self-heating 3ω method, which shows a diverging behavior at 270 K as a function of temperature similar to a second order phase transition. We propose that spin-Hall effect leads to the spin accumulation and resulting emergent antiferromagnetic phase transition. We propose that the length scale for Rashba effect can be equal to the spin diffusion length and two-dimensional electron gas is not essential for it. The emergent antiferromagnetic phase transition is attributed to the site inversion asymmetry in diamond cubic Si lattice.

  12. The Avahan Transition: Effects of Transition Readiness on Program Institutionalization and Sustained Outcomes.

    Directory of Open Access Journals (Sweden)

    Sachiko Ozawa

    Full Text Available With declines in development assistance for health and growing interest in country ownership, donors are increasingly faced with the task of transitioning health programs to local actors towards a path to sustainability. Yet there is little available guidance on how to measure and evaluate the success of a transition and its subsequent effects. This study assesses the transition of the Avahan HIV/AIDS prevention program in India to investigate how preparations for transition affected continuation of program activities post-transition.Two rounds of two surveys were conducted and supplemented by data from government and Avahan Computerized Management Information Systems (CMIS. Exploratory factor analysis was used to develop two measures: 1 transition readiness pre-transition, and 2 institutionalization (i.e. integration of initial program systems into organizational procedures and behaviors post-transition. A fixed effects model was built to examine changes in key program delivery outcomes over time. An ordinary least square regression was used to assess the relationship between transition readiness and sustainability of service outcomes both directly, and indirectly through institutionalization.Transition readiness data revealed 3 factors (capacity, alignment and communication, on a 15-item scale with adequate internal consistency (alpha 0.73. Institutionalization was modeled as a unidimensional construct, and a 12-item scale demonstrated moderate internal consistency (alpha 0.60. Coverage of key populations and condom distribution were sustained compared to pre-transition levels (p<0.01. Transition readiness, but not institutionalization, predicted sustained outcomes post-transition. Transition readiness did not necessarily lead to institutionalization of key program elements one year after transition.Greater preparedness prior to transition is important to achieve better service delivery outcomes post-transition. This paper illustrates a

  13. Analysis of closed-pool boilup using the TRANSIT-HYDRO code

    International Nuclear Information System (INIS)

    Graff, D.L.

    1983-01-01

    The benign termination of the transition phase of a hypothetical LMFBR accident rests on the avoidance of highly energetic recriticalities prior to escape of bottled molten core materials from the active core region. In scenarios where molten fuel is trapped due to axial blockages, the maintenance of subcritical configurations until radial flow paths develop requires stable boil-up of the molten fuel/steel mixture. This paper describes the analysis of an experiment investigating the behavior of closed boiling pools using the two-fluid hydrodynamics module of TRANSIT-HYDRO, a deterministic transition-phase analysis code

  14. Diffusion coefficient of hydrogen in niobium and tantalum

    International Nuclear Information System (INIS)

    Vargas, P.; Miranda, L.; Lagos, M.

    1988-08-01

    We show that the current data on hydrogen diffusion in Tantalum between 15K and 550K and in Niobium between 135K and 400K can be quantitatively explained by the small polaron theory. The experimental data can be understood assuming ground-state to ground-state tunneling between interstitial sites with tetrahedral symmetry plus an activated contribution due to tunneling between excited states having octahedral symmetry. The break of the diffusivity curve at T approx. = 250K follows naturally. It evidences the transition between the tetrahedral and octahedral hopping. For Ta the second break of the diffusivity curve at T approx. = 20K indicated the recovering of the ground-state hopping with tetrahedral symmetry. Below T approx. = 10K for Ta and T approx. = 7K for Nb the diffusion coefficient becomes independent of T. (author). 17 refs, 3 figs, 1 tab

  15. Transitions amongst synchronous solutions in the stochastic Kuramoto model

    Science.gov (United States)

    DeVille, Lee

    2012-05-01

    We consider the Kuramoto model of coupled oscillators with nearest-neighbour coupling and additive white noise. We show that synchronous solutions which are stable without the addition of noise become metastable and that we have transitions amongst synchronous solutions on long timescales. We compute these timescales and, moreover, compute the most likely path in phase space that transitions will follow. We show that these transition timescales do not increase as the number of oscillators in the system increases, and are roughly constant in the system size. Finally, we show that the transitions correspond to a splitting of one synchronous solution into two communities which move independently for some time and which rejoin to form a different synchronous solution.

  16. Diffusive transport processes in microgravity: the DCMIX project and the path to DCMIX-3

    Science.gov (United States)

    Triller, Thomas; Köhler, Werner

    2016-07-01

    Thermodiffusion describes the demixing of a system under the influence of an external temperature gradient which drives diffusive mass fluxes. Over the years, several (ground based) optical techniques have been employed for measuring thermodiffusion: Thermal Diffusion Forced Rayleigh Scattering (TDFRS), Optical Digital Interferometry (ODI) or Optical Beam Deflection (OBD). Most of these experiments use the same mechanism for the detection of demixing: light passes through a thermodiffusion cell, in which a well defined temperature gradient is applied on the sample. Diffusive fluxes change the concentration profile across the cell, and therefore the refractive index profile. This refractive index change is detected and mapped to the concentration using proper optical contrast factors. In particular ternary and higher multicomponent systems can suffer from thermosolutal convective instabilities. Therefore, the DCMIX project, a collaboration between several international research teams, ESA and Roscosmos, spearheads a measurement campaign on the ISS, utilizing SODI (Selectable Optical Diagnostics Instrument), a Mach-Zehnder interferometer inside the Microgravity Science Glovebox. Several ternary mixtures have been selected for measurement, all exhibiting unique properties. DCMIX-1 consisted of tetralin/isobutylbenzene/dodecane, a good model for hydrocarbon mixtures. DCMIX-2 was the system toluene/methanol/cyclohexane, which has a miscibility gap and allows to study critical behavior. DCMIX-3 is planned for the end of 2016 and will be an aqueous mixture of water/ethanol/triethylene-glycol. After a setback in 2014, when DCMIX-3 samples were lost with the explosion of the unmanned Orb3 vehicle, the project is now underway and will be ready for analysis at the beginning of 2017. As preparation for this, the methodology developed for data analysis has been applied to the DCMIX-1 data, especially aiming for the identification of stable quantities, which allow utilization of

  17. Diffusion-weighted MRI of the prostate

    International Nuclear Information System (INIS)

    Mueller-Lisse, U.G.; Scherr, M.K.; Mueller-Lisse, U.L.; Zamecnik, P.; Schlemmer, H.P.W.

    2011-01-01

    Diffusion-weighted magnetic resonance imaging (DWI) can complement MRI of the prostate in the detection and localization of prostate cancer, particularly after previous negative biopsy. A total of 13 original reports and 2 reviews published in 2010 demonstrate that prostate cancer can be detected by DWI due to its increased cell density and decreased diffusiveness, either qualitatively in DWI images or quantitatively by means of the apparent diffusion coefficient (ADC). In the prostate, the ADC is influenced by the strength of diffusion weighting, localization (peripheral or transitional zone), presence of prostatitis or hemorrhage and density and differentiation of prostate cancer cells. Mean differences between healthy tissue of the peripheral zone and prostate cancer appear to be smaller for ADC than for the (choline + creatine)/citrate ratio in MR spectroscopy. Test quality parameters vary greatly between different studies but appear to be slightly better for combined MRI and DWI than for MRI of the prostate alone. Clinical validation of DWI of the prostate requires both increased technical conformity and increased numbers of patients in clinical studies. (orig.) [de

  18. Bifurcation Analysis of Gene Propagation Model Governed by Reaction-Diffusion Equations

    Directory of Open Access Journals (Sweden)

    Guichen Lu

    2016-01-01

    Full Text Available We present a theoretical analysis of the attractor bifurcation for gene propagation model governed by reaction-diffusion equations. We investigate the dynamical transition problems of the model under the homogeneous boundary conditions. By using the dynamical transition theory, we give a complete characterization of the bifurcated objects in terms of the biological parameters of the problem.

  19. A modular RANS approach for modelling laminar–turbulent transition in turbomachinery flows

    International Nuclear Information System (INIS)

    Liang Wang; Song Fu; Carnarius, Angelo; Mockett, Charles; Thiele, Frank

    2012-01-01

    Highlights: ► We propose a laminar–turbulent transition model for turbomachinery applications. ► The model considers the effects of the various instability modes. ► The pressure–diffusion process is represented by an elliptic formulation. ► The mixed-mode transition scenario benefits from our modular prediction approach. - Abstract: In this study we propose a laminar–turbulent transition model, which considers the effects of the various instability modes that exist in turbomachinery flows. This model is based on a K–ω–γ three-equation eddy-viscosity concept with K representing the fluctuating kinetic energy, ω the specific dissipation rate and γ the intermittency factor. As usual, the local mechanics by which the freestream disturbances penetrate into the laminar boundary layer, namely convection and viscous diffusion, are described by the transport equations. However, as a novel feature, the non-local effects due to pressure diffusion are additionally represented by an elliptic formulation. Such an approach allows the present model to respond accurately to freestream turbulence intensity properly and to predict both long and short bubble lengths well. The success in its application to a 3-D cascade indicates that the mixed-mode transition scenario indeed benefits from such a modular prediction approach, which embodies current conceptual understanding of the transition process.

  20. COOPERATIVITY, CAGE EFFECT AND HOPPING DIFFUSION IN SUPERCOOLED LIQUIDS AND GLASSES

    Directory of Open Access Journals (Sweden)

    A.S.Bakai

    2003-01-01

    Full Text Available Molecular dynamic simulations of structure, thermodynamic and kinetic properties of model metallic Ag-Cu alloy are performed to elucidate its behavior at glass transition. In spite of small variations of inherent structure of the alloy the relaxation kinetics undergo dramatic changes at the glass transition. The time dependences of the mean square displacements and the non-Gaussianity parameter show the signs of anomalous diffusion in an intermediate time region. The analysis of time evolution of van Hove correlation function indicates the existence of both jump displacements and short-range cooperative atomic rearrangements. Below Tg these cooperative rearrangements do not contribute to a long-range diffusion but they still dominate the relaxation at short time.

  1. Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.

    Science.gov (United States)

    Khavrutskii, Ilja V; Smith, Jason B; Wallqvist, Anders

    2013-10-28

    Here, we apply the harmonic Fourier beads (HFB) path optimization method to study chemical reactions involving covalent bond breaking and forming on quantum mechanical (QM) and hybrid QM∕molecular mechanical (QM∕MM) potential energy surfaces. To improve efficiency of the path optimization on such computationally demanding potentials, we combined HFB with conjugate gradient (CG) optimization. The combined CG-HFB method was used to study two biologically relevant reactions, namely, L- to D-alanine amino acid inversion and alcohol acylation by amides. The optimized paths revealed several unexpected reaction steps in the gas phase. For example, on the B3LYP∕6-31G(d,p) potential, we found that alanine inversion proceeded via previously unknown intermediates, 2-iminopropane-1,1-diol and 3-amino-3-methyloxiran-2-ol. The CG-HFB method accurately located transition states, aiding in the interpretation of complex reaction mechanisms. Thus, on the B3LYP∕6-31G(d,p) potential, the gas phase activation barriers for the inversion and acylation reactions were 50.5 and 39.9 kcal∕mol, respectively. These barriers determine the spontaneous loss of amino acid chirality and cleavage of peptide bonds in proteins. We conclude that the combined CG-HFB method further advances QM and QM∕MM studies of reaction mechanisms.

  2. The Senior Year: Culminating Experiences and Transitions

    Science.gov (United States)

    Hunter, Mary Stuart, Ed.; Keup, Jennifer R., Ed.; Kinzie, Jillian, Ed.; Maietta, Heather, Ed.

    2012-01-01

    Increasing pressures on colleges and universities to ensure degree completion and job placement as measures of success make it imperative that the path to graduation is clear and that seniors receive the support needed to earn a degree and make a successful transition to life beyond college. This new edited collection describes today's college…

  3. Thermal history of Hawaiian pāhoehoe lava crusts at the glass transition: implications for flow rheology and emplacement

    Science.gov (United States)

    Gottsmann, Joachim; Harris, Andrew J. L.; Dingwell, Donald B.

    2004-12-01

    We have investigated the thermal history of glassy pāhoehoe crusts across their glass transition. Ten different samples obtained between 1993 and 2003 from the active flow field of the Pu'u 'O'o-Kupaianaha eruption on Hawaii (USA) have been analysed using relaxation geospeedometry. This method employs differential scanning calorimetry to quantify the enthalpic relaxation of the glass to monitor the natural time-temperature (t-T) path followed by the melt during cooling across its glass transition. Cooling rates across the glass transition interval (at 1000- 900 K) have been found to vary between 8 and 140 K/min. The associated glass transition temperatures are up to 400 K, lower than previously anticipated by others. Melt viscosities at the glass transition for these crusts range from 10 9.4 to 10 10.7 Pa s. We have compared the t-T paths quantified via relaxation geospeedometry with those obtained from direct measurements on the active flow field. The calorimetrically determined cooling rates are consistent with either simple cooling from eruption temperatures to temperatures below the glass transition or more complex cooling paths, including periods of reheating and short-term annealing within the glass transition interval. By quantifying the relaxation times associated with these contrasting cooling histories, we show that secondary vesiculation of pāhoehoe flow crusts may be favoured by complex, nonlinear t-T paths within the glass transition. These constraints also allow us to evaluate the time scales associated with the crystallisation and inflation of flow lobes at the glass transition for different pāhoehoe lava flow types. Our results provide important quantifications of rheological parameters at the lower temperature range of viscoelastic deformation in basaltic lava flows. As such, the results may be helpful in refining models for the generation of continental flood basalt flows, as well as models of basaltic lava flow propagation for hazard

  4. Two kinds of Phase transitions in a Voting model

    OpenAIRE

    Hisakado, Masato; Mori, Shintaro

    2012-01-01

    In this paper, we discuss a voting model with two candidates, C_0 and C_1. We consider two types of voters--herders and independents. The voting of independents is based on their fundamental values; on the other hand, the voting of herders is based on the number of previous votes. We can identify two kinds of phase transitions. One is an information cascade transition similar to a phase transition seen in Ising model. The other is a transition of super and normal diffusions. These phase trans...

  5. Anisotropic Diffusion In Layered Argillaceous Rocks: A Case Study With Opalinus Clay

    International Nuclear Information System (INIS)

    Van Loon, L.R.; Soler, J.; Mueller, W.; Bradbury, M.H.

    2003-01-01

    Anisotropic diffusion was studied in Opalinus Clay, a potential host rock for the disposal of spent fuel, vitrified high-level waste and intermediate-level waste. Diffusion parallel to the bedding was measured using a radial through-diffusion technique, while diffusion perpendicular to the bedding was measured using the classical (planar) through-diffusion method. The materials used were samples from Mont Terri (MT) and Benken (BE), respectively. Diffusion of Tritiated Water (HTO), parallel and perpendicular to the bedding, was studied under confining pressures of 7 MPa (MT) and 14 MPa (BE), respectively. The effective diffusion coefficient for diffusion parallel to the bedding, D e , was found to be 3.20(±0.26)x10 11 m 2 s -1 and for the Benken 5.39(±0.43)x10 -11 m 2 s-1 for the Mont Terri samples. The diffusion accessible porosity was ∼ 0.15(±0.02) in both cases. For diffusion perpendicular to the bedding, the effective diffusion coefficient was 5.44(±0.35)x10 -12 m 2 s-1 and 1.37(±0.08)x10 -11 m 2 s -1 for the Benken and Mont Terri samples, respectively. The diffusion accessible porosity was also ∼0.15(±0.02) in both cases. These first results indicate that diffusion parallel to bedding is larger than that perpendicular to the bedding by a factor of 4 to 6. This might be explained in terms of smaller path lengths (tortuosity) for species diffusing parallel to the fabric. (author)

  6. Anisotropic Diffusion In Layered Argillaceous Rocks: A Case Study With Opalinus Clay

    Energy Technology Data Exchange (ETDEWEB)

    Van Loon, L.R.; Soler, J.; Mueller, W.; Bradbury, M.H

    2003-03-01

    Anisotropic diffusion was studied in Opalinus Clay, a potential host rock for the disposal of spent fuel, vitrified high-level waste and intermediate-level waste. Diffusion parallel to the bedding was measured using a radial through-diffusion technique, while diffusion perpendicular to the bedding was measured using the classical (planar) through-diffusion method. The materials used were samples from Mont Terri (MT) and Benken (BE), respectively. Diffusion of Tritiated Water (HTO), parallel and perpendicular to the bedding, was studied under confining pressures of 7 MPa (MT) and 14 MPa (BE), respectively. The effective diffusion coefficient for diffusion parallel to the bedding, D{sub e}, was found to be 3.20({+-}0.26)x10{sup 11} m{sup 2}s{sup -1} and for the Benken 5.39({+-}0.43)x10{sup -11} m{sup 2}s-1 for the Mont Terri samples. The diffusion accessible porosity was {approx} 0.15({+-}0.02) in both cases. For diffusion perpendicular to the bedding, the effective diffusion coefficient was 5.44({+-}0.35)x10{sup -12} m{sup 2}s-1 and 1.37({+-}0.08)x10{sup -11} m{sup 2}s{sup -1} for the Benken and Mont Terri samples, respectively. The diffusion accessible porosity was also {approx}0.15({+-}0.02) in both cases. These first results indicate that diffusion parallel to bedding is larger than that perpendicular to the bedding by a factor of 4 to 6. This might be explained in terms of smaller path lengths (tortuosity) for species diffusing parallel to the fabric. (author)

  7. An isotopic and modelling study of flow paths and storage in Quaternary calcarenite, SW Australia: implications for speleothem paleoclimate records

    Science.gov (United States)

    Treble, Pauline C.; Bradley, Chris; Wood, Anne; Baker, Andy; Jex, Catherine N.; Fairchild, Ian J.; Gagan, Michael K.; Cowley, Joan; Azcurra, Cecilia

    2013-03-01

    We investigated the distinctive shallow sub-surface hydrology of the southwest Western Australia (SWWA) dune calcarenite using observed rainfall and rainfall δ18O; soil moisture, cave drip rate and dripwater δ18O over a six-year period: August 2005-March 2012. A lumped parameter hydrological model is developed to describe water fluxes and drip δ18O. Comparison of observed data and model output allow us to assess the critical non-climatic karst hydrological processes that modify the precipitation δ18O signal and discuss the implications for speleothem paleoclimate records from this cave and those with a similar karst setting. Our findings include evidence of multiple reservoirs, characterised by distinct δ18O values and recharge responses ('low' and 'high' flow sites). Dripwaters exhibit δ18O variations in wet versus dry years at low-flow sites receiving diffuse seepage from the epikarst with an attenuated isotopic composition that approximates mean rainfall. Recharge from high-magnitude rain events is stored in a secondary reservoir which is associated with high-flow dripwater that is 1‰ lower than our monitored low-flow sites (δ18O). One drip site is characterised by mixed-flow behaviour and exhibits a non-linear threshold response after the cessation of drainage from a secondary reservoir following a record dry year (2006). Additionally, our results yield a better understanding of the vadose zone hydrology and dripwater characteristics in Quaternary age dune limestones. We show that flow to our monitored sites is dominated by diffuse flow with inferred transit times of less than one year. Diffuse flow appears to follow vertical preferential paths through the limestone reflecting differences in permeability and deep recharge into the host rock.

  8. Characterization of type, position and dimension of flaws by transit time locus curves of ultrasonic inspections - ALOK. Pt. 2

    International Nuclear Information System (INIS)

    Grohs, B.; Barbian, O.A.; Kappes, W.; Paul, H.

    1981-01-01

    With automatic ultrasonic testing, flaws can be detected and described and thus characterized according to their type, position and dimensions. During scanning of a test object, the flaws are registered by many different pathways and many different acoustic irradiation directions. The transit time locus curve represents the distance between the relfecting points of a flaw and the source in dependence of the probe position; hence, information on flaw position and dimensions can be derived from this curve. If the sound velocity is known, the transit path can then be calculated from the transit time. This requires, above all, a constant sound velocity along the whole transit path. Various methods are presented for reconstructing the flaw border in the plane of incidence. (orig./RW) [de

  9. Solar Transportation, on the critical path to 100% Renewables

    Science.gov (United States)

    Swenson, R.; Furman, B.

    2016-12-01

    The path from hydrocarbons and climate change to 100% renewable energy requires a complete transformation of human mobility systems—from oil to solar electricity, and away from personal cars to shared transit. Electric (and autonomous) personal vehicles cannot scale rapidly enough to address CO2 increase and resource depletion. While atmospheric science can characterize the challenge, design science aimed at order of magnitude improvements in energy and resource consumption is needed to achieve carbon free transit that can scale rapidly for urban mobility. An NGO and University engineering team collaboration has led to a multi-disciplinary international program creating prototypes and test tracks to demonstrate the efficacy and economics of solar-powered, automated, non-stop origin-to-destination, elevated on-demand transit systems. With their aptitude for innovation, students in the Solar Skyways challenge have convened from several countries in order to propel development and overcome resistance from the automotive industry incumbency. Innovation has been occurring in lesser developed countries as well as in the industrialized world. An online curriculum has been developed and will be presented to encourage international participation and rapid acceleration for sustainable zero-net-carbon transportation.

  10. Reaction-Diffusion Automata Phenomenology, Localisations, Computation

    CERN Document Server

    Adamatzky, Andrew

    2013-01-01

    Reaction-diffusion and excitable media are amongst most intriguing substrates. Despite apparent simplicity of the physical processes involved the media exhibit a wide range of amazing patterns: from target and spiral waves to travelling localisations and stationary breathing patterns. These media are at the heart of most natural processes, including morphogenesis of living beings, geological formations, nervous and muscular activity, and socio-economic developments.   This book explores a minimalist paradigm of studying reaction-diffusion and excitable media using locally-connected networks of finite-state machines: cellular automata and automata on proximity graphs. Cellular automata are marvellous objects per se because they show us how to generate and manage complexity using very simple rules of dynamical transitions. When combined with the reaction-diffusion paradigm the cellular automata become an essential user-friendly tool for modelling natural systems and designing future and emergent computing arch...

  11. Relaxation and Diffusion in Complex Systems

    CERN Document Server

    Ngai, K L

    2011-01-01

    Relaxation and Diffusion in Complex Systems comprehensively presents a variety of experimental evidences of universal relaxation and diffusion properties in complex materials and systems. The materials discussed include liquids, glasses, colloids, polymers, rubbers, plastic crystals and aqueous mixtures, as well as carbohydrates, biomolecules, bioprotectants and pharmaceuticals. Due to the abundance of experimental data, emphasis is placed on glass-formers and the glass transition problem, a still unsolved problem in condensed matter physics and chemistry. The evidence for universal properties of relaxation and diffusion dynamics suggests that a fundamental physical law is at work. The origin of the universal properties is traced to the many-body effects of the interaction, rigorous theory of which does not exist at the present time. However, using solutions of simplified models as guides, key quantities have been identified and predictions of the universal properties generated. These predictions from Ngai’...

  12. Path-based Queries on Trajectory Data

    DEFF Research Database (Denmark)

    Krogh, Benjamin Bjerre; Pelekis, Nikos; Theodoridis, Yannis

    2014-01-01

    In traffic research, management, and planning a number of path-based analyses are heavily used, e.g., for computing turn-times, evaluating green waves, or studying traffic flow. These analyses require retrieving the trajectories that follow the full path being analyzed. Existing path queries cannot...... sufficiently support such path-based analyses because they retrieve all trajectories that touch any edge in the path. In this paper, we define and formalize the strict path query. This is a novel query type tailored to support path-based analysis, where trajectories must follow all edges in the path...... a specific path by only retrieving data from the first and last edge in the path. To correctly answer strict path queries existing network-constrained trajectory indexes must retrieve data from all edges in the path. An extensive performance study of NETTRA using a very large real-world trajectory data set...

  13. Convergence of Nelson diffusions

    International Nuclear Information System (INIS)

    Dell'Antonio, G.; Posilicano, A.

    1991-01-01

    Let ψ t , ψ t n , n≥1, be solutions of Schroedinger equations with potentials form-bounded by -1/2 Δ and initial data in H 1 (R d ). Let P, P n , n≥1, be the probability measures on the path space Ω=C(R + , R d ) given by the corresponding Nelson diffusions. We show that if {ψ t n } n≥1 converges to ψ t in H 2 (R d ), uniformly in t over compact intervals, then {P n } n≥1 converges to P in total variation. Moreover, if the potentials are in the Kato class K d , we show that the above result follows from H 1 -convergence of initial data, and K d -convergence of potentials. (orig.)

  14. Diffusive phenomena and pseudoelasticity in Cu-Al-Be single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Sade, M., E-mail: sade@cab.cnea.gov.ar [Centro Atómico Bariloche (CNEA), Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); CONICET (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo, Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); Pelegrina, J.L., E-mail: jlp201@cab.cnea.gov.ar [Centro Atómico Bariloche (CNEA), Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); CONICET (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo, Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); Yawny, A., E-mail: yawny@cab.cnea.gov.ar [Centro Atómico Bariloche (CNEA), Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); CONICET (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo, Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); Lovey, F.C., E-mail: lovey@cab.cnea.gov.ar [Centro Atómico Bariloche (CNEA), Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo, Av. E. Bustillo km. 9500, 8400 S.C. de Bariloche (Argentina)

    2015-02-15

    Highlights: • Diffusive phenomena occurring under load were analyzed in Cu-Al-Be single crystals. • Stabilization of stress induced martensite was detected in a range of temperatures. • Ageing the austenite under load shifts the austenite/martensite stability field. • A free energy model is proposed considering interchanges between Cu and Be atoms. • Different kinetics for the recovery of the austenite are rationalized. - Abstract: Cu-Al-Be single crystals show pseudoelasticity and the shape memory effect in a well-defined composition range. The β{sub 3}-18R martensitic transition is the origin of these phenomena. The transformation temperatures and the critical stresses to induce the martensitic transition are affected by diffusive phenomena taking place both in the parent phase and in martensite. Pseudoelastic cycles were used to obtain quantitative data concerning the effect of diffusive phenomena like stabilization of martensite, ordering of the parent phase under load and recovery of this phase on the critical stresses to transform. Information was then obtained on changes in the relative phase stability. A model is presented to explain those changes taking place in the parent phase aged under load and in the martensitic 18R structure. Experimental data on the kinetics of diffusive phenomena is also presented and analyzed.

  15. Atmospheric transport, diffusion, and deposition of radioactivity

    International Nuclear Information System (INIS)

    Crawford, T.V.

    1969-01-01

    From a meteorological standpoint there are two types of initial sources for atmospheric diffusion from Plowshare applications. One is the continuous point-source plume - a slow, small leak from an underground engineering application. The other is the large cloud produced almost instantaneously from a cratering application. For the purposes of this paper the effluent from neither type has significant fall speed. Both are carried by the prevailing wind, but the statistics of diffusion for each type are different. The use of constant altitude, isobaric and isentropic techniques for predicting the mean path of the effluent is briefly discussed. Limited data are used to assess the accuracy of current trajectory forecast techniques. Diffusion of continuous point-source plumes has been widely studied; only a brief review is given of the technique used and the variability of their results with wind speed and atmospheric stability. A numerical model is presented for computing the diffusion of the 'instantaneously-produced' large clouds. This model accounts for vertical and diurnal changes in atmospheric turbulence, wet and dry deposition, and radioactivity decay. Airborne concentrations, cloud size, and deposition on the ground are calculated. Pre- and post-shot calculations of cloud center, ground level concentration of gross radioactivity, and dry and wet deposition of iodine-131 are compared with measurements on Cabriolet and Buggy. (author)

  16. Atmospheric transport, diffusion, and deposition of radioactivity

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, T V [Lawrence Radiation Laboratory, Livermore, CA (United States)

    1969-07-01

    From a meteorological standpoint there are two types of initial sources for atmospheric diffusion from Plowshare applications. One is the continuous point-source plume - a slow, small leak from an underground engineering application. The other is the large cloud produced almost instantaneously from a cratering application. For the purposes of this paper the effluent from neither type has significant fall speed. Both are carried by the prevailing wind, but the statistics of diffusion for each type are different. The use of constant altitude, isobaric and isentropic techniques for predicting the mean path of the effluent is briefly discussed. Limited data are used to assess the accuracy of current trajectory forecast techniques. Diffusion of continuous point-source plumes has been widely studied; only a brief review is given of the technique used and the variability of their results with wind speed and atmospheric stability. A numerical model is presented for computing the diffusion of the 'instantaneously-produced' large clouds. This model accounts for vertical and diurnal changes in atmospheric turbulence, wet and dry deposition, and radioactivity decay. Airborne concentrations, cloud size, and deposition on the ground are calculated. Pre- and post-shot calculations of cloud center, ground level concentration of gross radioactivity, and dry and wet deposition of iodine-131 are compared with measurements on Cabriolet and Buggy. (author)

  17. Convergence of surface diffusion parameters with model crystal size

    Science.gov (United States)

    Cohen, Jennifer M.; Voter, Arthur F.

    1994-07-01

    A study of the variation in the calculated quantities for adatom diffusion with respect to the size of the model crystal is presented. The reported quantities include surface diffusion barrier heights, pre-exponential factors, and dynamical correction factors. Embedded atom method (EAM) potentials were used throughout this effort. Both the layer size and the depth of the crystal were found to influence the values of the Arrhenius factors significantly. In particular, exchange type mechanisms required a significantly larger model than standard hopping mechanisms to determine adatom diffusion barriers of equivalent accuracy. The dynamical events that govern the corrections to transition state theory (TST) did not appear to be as sensitive to crystal depth. Suitable criteria for the convergence of the diffusion parameters with regard to the rate properties are illustrated.

  18. Surface self-diffusion of adatom on Pt cluster with truncated octahedron structure

    Energy Technology Data Exchange (ETDEWEB)

    Yang Jianyu, E-mail: wuliyangjianyu@yahoo.com.c [Department of Maths and Physics, Hunan Institute of Engineering, Xiangtan 411104 (China); Hu Wangyu, E-mail: wangyuhu2001@yahoo.com.c [Department of Applied Physics, Hunan University, Changsha 410082 (China); Chen Shuguang [Department of Applied Physics, Hunan University, Changsha 410082 (China)

    2010-05-03

    Surface diffusion of single Pt adatom on Pt cluster with truncated octahedron structure is investigated through a combination of molecular dynamics and nudged elastic band method. Using an embedded atom method to describe the atomic interactions, the minimum energy paths are determined and the energy barriers for adatom diffusion across and along step are evaluated. The diffusion of adatom crossing step edge between {l_brace}111{r_brace} and {l_brace}100{r_brace} facets has a surprisingly low barrier of 0.03 eV, which is 0.12 eV lower than the barrier for adatom diffusion from {l_brace}111{r_brace} to neighboring {l_brace}111{r_brace} facet. Owing to the small barrier of adatom diffusion across the step edge between {l_brace}111{r_brace} and {l_brace}100{r_brace} facets, the diffusion of adatom along the step edge cannot occur. The molecular dynamics simulations at low temperatures also support these results. Our results show that mass transport will prefer step with {l_brace}100{r_brace} microfacet and the Pt clusters can have only {l_brace}111{r_brace} facets in epitaxial growth.

  19. Diffusion of particles adsorbed on reconstructive surface

    Czech Academy of Sciences Publication Activity Database

    Tarasenko A., Nataliya; Tarasenko, Alexander; Jastrabík, Lubomír

    2005-01-01

    Roč. 11, č. 1 (2005), s. 485-489 ISSN 0929-5607 R&D Projects: GA MŠk LN00A015 Institutional research plan: CEZ:AV0Z10100522 Keywords : lattice gas * surface reconstruction * surface diffusion * phase transitions Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.323, year: 2005

  20. Diffusion-controlled melting in granitic systems at 800-900degC and 100-200 MPa. Temperature and pressure dependence of the minimum diffusivity in granitic melts

    International Nuclear Information System (INIS)

    Yuguchi, Takashi; Yamaguchi, Takashi; Iwamoto, Manji-rou; Eguchi, Hibiki; Isobe, Hiroshi; Nishiyama, Tadao

    2012-01-01

    This paper presents the temperature and pressure dependence of the minimum binary diffusivity in granitic melts. The minimum diffusivities are determined by monitoring the temporal development of the diffusion-controlled melt layer(DCM) in granitic systems (albite (Ab)-quartz (Qtz)-H 2 O and orthoclase (Or)-Qtz-H 2 O) gathered during 31 melting experiments under conditions of 800-900degC and 100-200 MPa for durations of 19-72 h. The DCM is formed between single crystals (Ab or Or crystals) and powdered quartz in all runs and is characterized by a distinct concentration gradient. The maximum thickness of the DCM increases systematically with temperature, pressure, and run duration. Temporal development of the DCM obeys the parabolic growth rate law, using which the diffusivity can be estimated. Plots of concentrations along the diffusion paths in ternary diagrams (Na 2 O-Al 2 O 3 -SiO 2 diagram for the Ab-Qtz-H 2 O system and K 2 O-Al 2 O 3 -SiO 2 diagram for the Or-Qtz-H 2 O system) show linear trends rather than S-shaped trends, indicating that binary nature of diffusion occurs in these systems. Therefore, the diffusive component can be interpreted as an albite component or orthoclase and quartz components (SiO 2 ) rather than an oxide or a cation. (author)

  1. Stalled-Flow and Head-Loss Model for Diffuser Pumps

    Science.gov (United States)

    Meng, S. Y.

    1984-01-01

    Modeling procedure approximates inlet transition zone (blade leading edge to blade throat) of diffuser pump as two-dimensional cascade, properties of which are well known. Model applied to stators as well as rotors. Procedure much faster than previous methods.

  2. Modeling of Reaction Processes Controlled by Diffusion

    International Nuclear Information System (INIS)

    Revelli, Jorge

    2003-01-01

    Stochastic modeling is quite powerful in science and technology.The technics derived from this process have been used with great success in laser theory, biological systems and chemical reactions.Besides, they provide a theoretical framework for the analysis of experimental results on the field of particle's diffusion in ordered and disordered materials.In this work we analyze transport processes in one-dimensional fluctuating media, which are media that change their state in time.This fact induces changes in the movements of the particles giving rise to different phenomena and dynamics that will be described and analyzed in this work.We present some random walk models to describe these fluctuating media.These models include state transitions governed by different dynamical processes.We also analyze the trapping problem in a lattice by means of a simple model which predicts a resonance-like phenomenon.Also we study effective diffusion processes over surfaces due to random walks in the bulk.We consider different boundary conditions and transitions movements.We derive expressions that describe diffusion behaviors constrained to bulk restrictions and the dynamic of the particles.Finally it is important to mention that the theoretical results obtained from the models proposed in this work are compared with Monte Carlo simulations.We find, in general, excellent agreements between the theory and the simulations

  3. Strategic urban governance of transition in household practices

    DEFF Research Database (Denmark)

    Quitzau, Maj-Britt; Hoffmann, Birgitte; Hansen, Trine Bang

    2013-01-01

    Several studies have indicated that urban governance is in different ways intertwined with transitions in socio-technical systems (see e.g. Bulkeley et al. 2011). For example, some local authorities attempt to gain degrees of influence and control over regimes in order to achieve territorial...... priorities (Hodson and Marvin 2010). It has been argued that such governance initiatives do seldom represent transition paths in themselves, due to the delimited focus on the urban scale (Geels 2011). However, these governance initiatives still represent important transition activities that need...... based on the work by Shove and Walker (2010), who note that practitioners are actively involved in making and reproducing socio-technical systems. We especially wish to put forward this point in relation to discussions about what role urban governance initiatives may play in transitions in socio...

  4. Continuous and discontinuous transitions to synchronization.

    Science.gov (United States)

    Wang, Chaoqing; Garnier, Nicolas B

    2016-11-01

    We describe how the transition to synchronization in a system of globally coupled Stuart-Landau oscillators changes from continuous to discontinuous when the nature of the coupling is moved from diffusive to reactive. We explain this drastic qualitative change as resulting from the co-existence of a particular synchronized macrostate together with the trivial incoherent macrostate, in a range of parameter values for which the latter is linearly stable. In contrast to the paradigmatic Kuramoto model, this particular state observed at the synchronization transition contains a finite, non-vanishing number of synchronized oscillators, which results in a discontinuous transition. We consider successively two situations where either a fully synchronized state or a partially synchronized state exists at the transition. Thermodynamic limit and finite size effects are briefly discussed, as well as connections with recently observed discontinuous transitions.

  5. Short-range order studies in nonstoichiometric transition metal carbides and nitrides by neutron diffuse scattering

    International Nuclear Information System (INIS)

    Priem, Thierry

    1988-01-01

    Short-range order in non-stoichiometric transition metal carbides and nitrides (TiN 0.82 , TiC 0.64 , TiC 0.76 , NbC 0.73 and NbC 0.83 ) was investigated by thermal neutron diffuse scattering on G4-4 (L.L.B - Saclay) and D10 (I.L.L. Grenoble) spectrometers. From experimental measurements, we have found that metalloid vacancies (carbon or nitrogen) prefer the f.c.c. third neighbour positions. Ordering interaction energies were calculated within the Ising model framework by three approximations: mean field (Clapp and Moss formula), Monte-Carlo simulation, Cluster variation Method. The energies obtained by the two latter methods are very close, and in qualitative agreement with theoretical values calculated from the band structure. Theoretical phase diagrams were calculated from these ordering energies for TiN x and TiC x ; three ordered structures were predicted, corresponding to compositions Ti 6 N 5 Ti 2 C and Ti 3 C 2 . On the other hand, atomic displacements are induced by vacancies. The metal first neighbours were found to move away from a vacancy, whereas the second neighbours move close to it. Near neighbour atomic displacements were theoretically determined by the lattice statics formalism with results in good agreement with experiment. (author) [fr

  6. Speciation of neptunium after diffusion in Opalinus Clay

    Energy Technology Data Exchange (ETDEWEB)

    Reich, Tobias; Amayri, Samer; Drebert, Jakob; Froehlich, Daniel R.; Grolimund, Daniel; Rosemann, Jonathan [Mainz Univ. (Germany). Inst. of Nuclear Chemistry; Kaplan, Ugras [Paul Scherrer Institut, Villigen (Switzerland). Swiss Light Source

    2015-07-01

    that the reduction of Np occured near the surface. In our recent long-term diffusion experiment using 8 μM Np(V) in OPA pore water (pH 7.6), we were able to map the speciation of Np along a 2 mm long diffusion path parallel to the bedding of the clay. These μ-XANES measurements showed that mobile Np(V) is immobilized in Opalinus Clay as Np(IV) by progressive reduction along its diffusion path, further consolidating the suitability of argillaceous rocks with regard to the long-term storage of Np.

  7. Diffusion-controlled reaction. V. Effect of concentration-dependent diffusion coefficient on reaction rate in graft polymerization

    International Nuclear Information System (INIS)

    Imre, K.; Odian, G.

    1979-01-01

    The effect of diffusion on radiation-initiated graft polymerization has been studied with emphasis on the single- and two-penetrant cases. When the physical properties of the penetrants are similar, the two-penetrant problems can be reduced to the single-penetrant problem by redefining the characteristic parameters of the system. The diffusion-free graft polymerization rate is assumed to be proportional to the upsilon power of the monomer concentration respectively, and, in which the proportionality constant a = k/sub p/R/sub i//sup w//k/sub t//sup z/, where k/sub p/ and k/sub t/ are the propagation and termination rate constants, respectively, and R/sub i/ is the initiation rate. The values of upsilon, w, and z depend on the particular reaction system. The results of earlier work were generalized by allowing a non-Fickian diffusion rate which predicts an essentially exponential dependence on the monomer concentration of the diffusion coefficient, D = D 0 [exp(deltaC/M)], where M is the saturation concentration. A reaction system is characterized by the three dimensionless parameters, upsilon, delta, and A = (L/2)[aM/sup (upsilon--1)//D 0 ]/sup 1/2/, where L is the polymer film thickness. Graft polymerization tends to become diffusion controlled as A increases. Larger values of delta and ν cause a reaction system to behave closer to the diffusion-free regime. Transition from diffusion-free to diffusion-controlled reaction involves changes in the dependence of the reaction rate on film thickness, initiation rate, and monomer concentration. Although the diffusion-free rate is w order in initiation rate, upsilon order in monomer, and independent of film thickness, the diffusion-controlled rate is w/2 order in initiator rate and inverse first-order in film thickness. Dependence of the diffusion-controlled rate on monomer is dependent in a complex manner on the diffusional characteristics of the reaction system. 11 figures, 4 tables

  8. Unique properties associated with normal martensitic transition and strain glass transition – A simulation study

    International Nuclear Information System (INIS)

    Wang, Dong; Ni, Yan; Gao, Jinghui; Zhang, Zhen; Ren, Xiaobing; Wang, Yunzhi

    2013-01-01

    Highlights: ► We model the unique properties of strain glass which is different from that of normal martensite. ► We describe the importance of point defects in the formation of strain glass and related properties. ► The role of point defect can be attributed to global transition temperature effect (GTTE) and local field effect (LFE). -- Abstract: The transition behavior and unique properties associated with normal martensitic transition and strain glass transition are investigated by computer simulations using the phase field method. The simulations are based on a physical model that assumes that point defects alter the thermodynamic stability of martensite and create local lattice distortion. The simulation results show that strain glass transition exhibits different properties from those found in normal martensitic transformations. These unique properties include diffuse scattering pattern, “smear” elastic modulus peak, disappearance of heat flow peak and non-ergodicity. These simulation predictions agree well with the experimental observations

  9. Structural and diffusion effects in the Dutch fertility transition, 1870-1940

    NARCIS (Netherlands)

    Bras, H.

    2014-01-01

    Background: Ever since the Princeton European Fertility Project, structural and diffusion effects on fertility behavior have been juxtaposed. However, we still hardly know what the relative effects were of shifting socio-economic conditions and shifts in sociability in explaining the historical

  10. Excess oxygen limited diffusion and precipitation of iron in amorphous silicon dioxide

    Science.gov (United States)

    Leveneur, J.; Langlois, M.; Kennedy, J.; Metson, James B.

    2017-10-01

    In micro- and nano- electronic device fabrication, and particularly 3D designs, the diffusion of a metal into sublayers during annealing needs to be minimized as it is usually detrimental to device performance. Diffusion also causes the formation and growth of nanoprecipitates in solid matrices. In this paper, the diffusion behavior of low energy, low fluence, ion implanted iron into a thermally grown silicon oxide layer on silicon is investigated. Different ion beam analysis and imaging techniques were used. Magnetization measurements were also undertaken to provide evidence of nanocrystalline ordering. While standard vacuum furnace annealing and electron beam annealing lead to fast diffusion of the implanted species towards the Si/SiO2 interface, we show that furnace annealing in an oxygen rich atmosphere prevents the diffusion of iron that, in turn, limits the growth of the nanoparticles. The diffusion and particle growth is also greatly reduced when oxygen atoms are implanted in the SiO2 prior to Fe implantation, effectively acting as a diffusion barrier. The excess oxygen is hypothesized to trap Fe atoms and reduce their mean free path during the diffusion. Monte-Carlo simulations of the diffusion process which consider the random walk of Fe, Fick's diffusion of O atoms, Fe precipitation, and desorption of the SiO2 layer under the electron beam annealing were performed. Simulation results for the three preparation conditions are found in good agreement with the experimental data.

  11. Path integration quantization

    International Nuclear Information System (INIS)

    DeWitt-Morette, C.

    1983-01-01

    Much is expected of path integration as a quantization procedure. Much more is possible if one recognizes that path integration is at the crossroad of stochastic and differential calculus and uses the full power of both stochastic and differential calculus in setting up and computing path integrals. In contrast to differential calculus, stochastic calculus has only comparatively recently become an instrument of thought. It has nevertheless already been used in a variety of challenging problems, for instance in the quantization problem. The author presents some applications of the stochastic scheme. (Auth.)

  12. Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string method

    International Nuclear Information System (INIS)

    Ovchinnikov, Victor; Karplus, Martin

    2014-01-01

    A parallel implementation of the finite-temperature string method is described, which takes into account the invariance of coordinates with respect to rigid-body motions. The method is applied to the complex α-helix↔β-sheet transition in a β-hairpin miniprotein in implicit solvent, which exhibits much of the complexity of conformational changes in proteins. Two transition paths are considered, one derived from a linear interpolant between the endpoint structures and the other derived from a targeted dynamics simulation. Two methods for computing the conformational free energy (FE) along the string are compared, a restrained method, and a tessellation method introduced by E. Vanden-Eijnden and M. Venturoli [J. Chem. Phys. 130, 194103 (2009)]. It is found that obtaining meaningful free energy profiles using the present atom-based coordinates requires restricting sampling to a vicinity of the converged path, where the hyperplanar approximation to the isocommittor surface is sufficiently accurate. This sampling restriction can be easily achieved using restraints or constraints. The endpoint FE differences computed from the FE profiles are validated by comparison with previous calculations using a path-independent confinement method. The FE profiles are decomposed into the enthalpic and entropic contributions, and it is shown that the entropy difference contribution can be as large as 10 kcal/mol for intermediate regions along the path, compared to 15–20 kcal/mol for the enthalpy contribution. This result demonstrates that enthalpic barriers for transitions are offset by entropic contributions arising from the existence of different paths across a barrier. The possibility of using systematically coarse-grained representations of amino acids, in the spirit of multiple interaction site residue models, is proposed as a means to avoid ad hoc sampling restrictions to narrow transition tubes

  13. Diffusive separation of particles by diffusion in swirled turbulent flows

    International Nuclear Information System (INIS)

    Arbuzov, V.N.; Shiliaev, M.I.

    1984-01-01

    An analysis of the dynamics of turbulent flow and diffusive separation of solid particles in a centrifugal air separator (consisting of two flat disks rotating at the same angular velocity) is presented. A closed set of balances for all the components of the tensor of turbulent stresses, extended to the entire flow region, is employed in the numerical analysis of transition and turbulent air flows between the rotating disks. The analytical relationships obtained for the case of the mixed flow for the various components of the average velocity, energy of fluctuations, and turbulence level in the circumferential direction agreed well with the theoretical and experimental distributions of Bakke, et al. (1973). It is shown that at high Reynolds numbers the flow is isotropic, the dependence of the circumferential component of the average velocity obeys a power law, and the generation of the radial component is controlled by the local centrifugal field. The sharpness of particle separation was calculated by the eddy diffusion equation and was found to depend on the geometry and the operating conditions. 8 references

  14. National strategy of ecological transition towards sustainable development 2015-2020

    International Nuclear Information System (INIS)

    2014-05-01

    In 2015, the energy transition law for green growth is creating a momentum which removes obstacles, boosts initiatives and enables everyone to act. All stakeholders, local authorities, NGO's, businesses and citizens are gradually building a new social model that combines economic, ecological and human progress. Building on that momentum, the national strategy of ecological transition towards sustainable development (SNTEDD) 2015-2020 replaces the national sustainable development strategy 2010-2013 by setting us on a new path to sustainable development. The national strategy of ecological transition towards sustainable development ensures the consistency of public policies and facilitates people's ownership

  15. Electronic structure, phase transitions and diffusive properties of elemental plutonium

    Science.gov (United States)

    Setty, Arun; Cooper, B. R.

    2003-03-01

    We present a SIC-LDA-LMTO based study of the electronic structure of the delta, alpha and gamma phases of plutonium, and also of the alpha and gamma phases of elemental cerium. We find excellent agreement with the experimental densities and magnetic properties [1]. Furthermore, detailed studies of the computational densities of states for delta plutonium, and comparison with the experimental photoemission spectrum [2], provide evidence for the existence of an unusual fluctuating valence state. Results regarding the vacancy formation and self-diffusion in delta plutonium will be presented. Furthermore, a study of interface diffusion between plutonium and steel (technologically relevant in the storage of spent fuel) or other technologically relevant alloys will be included. Preliminary results regarding gallium stabilization of delta plutonium, and of plutonium alloys will be presented. [1] M. Dormeval et al., private communication (2001). [2] A. J. Arko, J. J. Joyce, L. Morales, J. Wills, and J. Lashley et. al., Phys. Rev. B, 62, 1773 (2000). [3] B. R. Cooper et al, Phil. Mag. B 79, 683 (1999); B.R. Cooper, Los Alamos Science 26, 106 (2000)); B.R. Cooper, A.K. Setty and D.L.Price, to be published.

  16. Self-diffusion in MgO--a density functional study.

    Science.gov (United States)

    Runevall, Odd; Sandberg, Nils

    2011-08-31

    Density functional theory calculations have been performed to study self-diffusion in magnesium oxide, a model material for a wide range of ionic compounds. Formation energies and entropies of Schottky defects and divacancies were obtained by means of total energy and phonon calculations in supercell configurations. Transition state theory was used to estimate defect migration rates, with migration energies taken from static calculations, and the corresponding frequency factors estimated from the phonon spectrum. In all static calculations we corrected for image effects using either a multipole expansion or an extrapolation to the low concentration limit. It is shown that both methods give similar results. The results for self-diffusion of Mg and O confirm the previously established picture, namely that in materials of nominal purity, Mg diffuses extrinsically by a single vacancy mechanism, while O diffuses intrinsically by a divacancy mechanism. Quantitatively, the current results are in very good agreement with experiments concerning O diffusion, while for Mg the absolute diffusion rate is generally underestimated by a factor of 5-10. The reason for this discrepancy is discussed.

  17. Pilot projects and their diffusion: a case study of integrated coastal management in South Africa

    CSIR Research Space (South Africa)

    Vreugdenhil, H

    2012-01-01

    Full Text Available contribution to the diffusion of the innovation and so to a policy transition in South African coastal zone management. Finally, we identify types of pilot project and the accompanying design choices that are most suitable for transition management....

  18. Two kinds of phase transitions in a voting model

    Science.gov (United States)

    Hisakado, M.; Mori, S.

    2012-08-01

    In this paper, we discuss a voting model with two candidates, C0 and C1. We consider two types of voters—herders and independents. The voting of independents is based on their fundamental values, while the voting of herders is based on the number of previous votes. We can identify two kinds of phase transitions. One is an information cascade transition similar to a phase transition seen in the Ising model. The other is a transition of super and normal diffusions. These phase transitions coexist. We compared our results to the conclusions of experiments and identified the phase transitions in the upper limit of the time t by using the analysis of human behavior obtained from experiments.

  19. Reparametrization in the path integral

    International Nuclear Information System (INIS)

    Storchak, S.N.

    1983-01-01

    The question of the invariance of a measure in the n-dimensional path integral under the path reparametrization is considered. The non-invariance of the measure through the jacobian is suggeste. After the path integral reparametrization the representatioq for the Green's function of the Hamilton operator in terms of the path integral with the classical Hamiltonian has been obtained

  20. Unique Path Partitions

    DEFF Research Database (Denmark)

    Bessenrodt, Christine; Olsson, Jørn Børling; Sellers, James A.

    2013-01-01

    We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions.......We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions....

  1. Carbon Chemistry in Transitional Clouds from the GOT C+ Survey of CII 158 micron Emission in the Galactic Plane

    Science.gov (United States)

    Langer, W. D.; Velusamy, T.; Pineda, J.; Willacy, K.; Goldsmith, P. F.

    2011-05-01

    In understanding the lifecycle and chemistry of the interstellar gas, the transition from diffuse atomic to molecular gas clouds is a very important stage. The evolution of carbon from C+ to C0 and CO is a fundamental part of this transition, and C+ along with its carbon chemistry is a key diagnostic. Until now our knowledge of interstellar gas has been limited primarily to the diffuse atomic phase traced by HI and the dense molecular H2 phase traced by CO. However, we have generally been missing an important layer in diffuse and transition clouds, which is denoted by the warm "dark gas'', that is mostly H2 and little HI and CO, and is best traced with C+. Here, we discuss the chemistry in the transition from C+ to C0 and CO in these clouds as understood by a survey of the CII 1.9 THz (158 micron) line from a sparse survey of the inner galaxy over about 40 degrees in longitude as part of the Galactic Observations of Terahertz C+ (GOT C+) program, a Herschel Space Observatory Open Time Key Program to study interstellar clouds by sampling ionized carbon. Using the first results from GOT C+ along 11 LOSs, in a sample of 53 transition clouds, Velusamy, Langer et al. (A&A 521, L18, 2010) detected an excess of CII intensities indicative of a thick H2 layer (a significant warm H2, "dark gas'' component) around the 12CO core. Here we present a much larger, statistically significant sample of a few hundred diffuse and transition clouds traced by CII, along with auxiliary HI and CO data in the inner Galaxy between l=-30° and +30°. Our new and more extensive sample of transition clouds is used to elucidate the time dependent physical and carbon chemical evolution of diffuse to transition clouds, and transition layers. We consider the C+ to CO conversion pathways such as H++ O and C+ + H2 chemistry for CO production to constrain the physical parameters such as the FUV intensity and cosmic ray ionization rate that drive the CO chemistry in the diffuse transition clouds.

  2. Crack diffusion coefficient - A candidate fracture toughness parameter for short fiber composites

    Science.gov (United States)

    Mull, M. A.; Chudnovsky, A.; Moet, A.

    1987-01-01

    In brittle matrix composites, crack propagation occurs along random trajectories reflecting the heterogeneous nature of the strength field. Considering the crack trajectory as a diffusive process, the 'crack diffusion coefficient' is introduced. From fatigue crack propagation experiments on a set of identical SEN polyester composite specimens, the variance of the crack tip position along the loading axis is found to be a linear function of the effective 'time'. The latter is taken as the effective crack length. The coefficient of proportionality between variance of the crack trajectory and the effective crack length defines the crack diffusion coefficient D which is found in the present study to be 0.165 mm. This parameter reflects the ability of the composite to deviate the crack from the energetically most efficient path and thus links fracture toughness to the microstructure.

  3. The Shortest Path Problems in Battery-Electric Vehicle Dispatching with Battery Renewal

    Directory of Open Access Journals (Sweden)

    Minfang Huang

    2016-06-01

    Full Text Available Electric vehicles play a key role for developing an eco-sustainable transport system. One critical component of an electric vehicle is its battery, which can be quickly charged or exchanged before it runs out. The problem of electric vehicle dispatching falls into the category of the shortest path problem with resource renewal. In this paper, we study the shortest path problems in (1 electric transit bus scheduling and (2 electric truck routing with time windows. In these applications, a fully-charged battery allows running a limited operational distance, and the battery before depletion needs to be quickly charged or exchanged with a fully-charged one at a battery management facility. The limited distance and battery renewal result in a shortest path problem with resource renewal. We develop a label-correcting algorithm with state space relaxation to find optimal solutions. In the computational experiments, real-world road geometry data are used to generate realistic travel distances, and other types of data are obtained from the real world or randomly generated. The computational results show that the label-correcting algorithm performs very well.

  4. Effects of the thermal and magnetic paths on first order martensite transition of disordered Ni45Mn44Sn9In2 Heusler alloy exhibiting a giant magnetocaloric effect and magnetoresistance near room temperature

    Science.gov (United States)

    Chabri, T.; Ghosh, A.; Nair, Sunil; Awasthi, A. M.; Venimadhav, A.; Nath, T. K.

    2018-05-01

    The existence of a first order martensite transition in off-stoichiometric Ni45Mn44Sn9In2 ferromagnetic shape memory Heusler alloy has been clearly observed by thermal, magnetic, and magneto-transport measurements. Field and thermal path dependence of the change in large magnetic entropy and negative magnetoresistance are observed, which originate due to the sharp change in magnetization driven by metamagnetic transition from the weakly magnetic martensite phase to the ferromagnetic austenite phase in the vicinity of the martensite transition. The noticeable shift in the martensite transition with the application of a magnetic field is the most significant feature of the present study. This shift is due to the interplay of the austenite and martensite phase fraction in the alloy. The different aspects of the first order martensite transition, e.g. broadening of the martensite transition and the field induced arrest of the austenite phase are mainly related to the dynamics of coexisting phases in the vicinity of the martensite transition. The alloy also shows a second order ferromagnetic  →  paramagnetic transition near the Curie temperature of the austenite phase. A noticeably large change in magnetic entropy (ΔS M   =  24 J kg‑1 K‑1 at 298 K) and magnetoresistance (=  ‑33% at 295 K) has been observed for the change in 5 and 8 T magnetic fields, respectively. The change in adiabatic temperature for the change in a magnetic field of 5 T is found to be  ‑3.8 K at 299 K. The low cost of the ingredients and the large change in magnetic entropy very near to the room temperature makes Ni45Mn44Sn9In2 alloy a promising magnetic refrigerant for real technological application.

  5. Thermodynamic calculations of self- and hetero-diffusion parameters in germanium

    International Nuclear Information System (INIS)

    Saltas, V.; Vallianatos, F.

    2015-01-01

    In the present work, the diffusion coefficients of n- and p-type dopants (P, As, Sb, Al) and self-diffusion in crystalline germanium are calculated from the bulk elastic properties of the host material based on the cBΩ thermodynamic model. The calculated diffusion coefficients as a function of temperature and the activation enthalpies prove to be in full agreement with the reported experimental results. Additional point defect parameters such as activation entropy, activation volume and activation Gibbs free energy are also calculated for each diffusing element. The pressure dependence of self-diffusion coefficients in germanium is also verified at high temperatures (876 K–1086 K), in agreement with reported results ranging from ambient pressure up to 600 MPa and is further calculated at pressures up to 3 GPa, where the phase transition to Ge II occurs. - Highlights: • Calculation of diffusivities of n- and p-type dopants in Ge from elastic properties. • Calculation of point defect parameters according to the cBΩ thermodynamic model. • Prediction of the pressure dependence of self-diffusion coefficients in Ge

  6. Positron annihilation in solids: positronium diffusion; Annihilation du positon dans les solides diffusion du positonium

    Energy Technology Data Exchange (ETDEWEB)

    Paulin, R [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-04-01

    The existence of two slow components in life-time spectrum of positron annihilation in silicium, aluminium and alkaline-earth oxides powders is established. These two long mean-lives {approx_equal} 10{sup -9} s and {approx_equal} 10{sup -7} s result from annihilation, inside and outside the grains respectively, of ortho-positronium formed in defects present in ionic crystals investigated. Dynamic behaviour of Ps, so revealed, is analyzed in terms of diffusion in excellent agreement with experiment. Diffusion constants of the order of 10{sup -4} cm{sup 2} sec{sup -1} and mean path before annihilation from 50 to 300 Angstrom are measured. From 100 to 500 K the temperature influence upon diffusion process is effective only in SiO{sub 2} where activation energy is found about 10{sup -2} eV. The p-Ps zero point energy evaluated by angular correlation gives the order of magnitude for defects dimensions and diffusion mean-time. Finally, o-Ps behaviour in space between grains, where its interaction with atmospheric gases can be only detected, is analysed. (author) [French] Nous mettons en evidence l'existence de deux composantes lentes dans le spectre de temps de vie du positon avant annihilation dans des poudres d'oxydes alcalinoterreux d'alumine et de silice. Ces deux longues vies moyennes {approx_equal} 10{sup -9} s et {approx_equal} 10{sup -7} s resultent respectivement de l'annihilation a l'interieur et a l'exterieur des grains de l'ortho-positonium forme dans certains defauts presents dans les cristaux ioniques etudies. L'analyse des proprietes dynamiques du Ps ainsi revelees, est effectuee en termes de diffusion en excellent accord avec l'experience. Des constantes de diffusion de l'ordre de 10{sup -4} cm{sup 2} sec{sup -1} et des parcours moyens avant annihilation variant de 50 a 300 Angstrom sont ainsi mesures. Entre 100 et 500 K l'influence de la temperature sur le processus de diffusion n'est sensible que dans SiO{sub 2} ou l'energie d'activation est trouvee

  7. The special theory of Brownian relativity: equivalence principle for dynamic and static random paths and uncertainty relation for diffusion.

    Science.gov (United States)

    Mezzasalma, Stefano A

    2007-03-15

    The theoretical basis of a recent theory of Brownian relativity for polymer solutions is deepened and reexamined. After the problem of relative diffusion in polymer solutions is addressed, its two postulates are formulated in all generality. The former builds a statistical equivalence between (uncorrelated) timelike and shapelike reference frames, that is, among dynamical trajectories of liquid molecules and static configurations of polymer chains. The latter defines the "diffusive horizon" as the invariant quantity to work with in the special version of the theory. Particularly, the concept of universality in polymer physics corresponds in Brownian relativity to that of covariance in the Einstein formulation. Here, a "universal" law consists of a privileged observation, performed from the laboratory rest frame and agreeing with any diffusive reference system. From the joint lack of covariance and simultaneity implied by the Brownian Lorentz-Poincaré transforms, a relative uncertainty arises, in a certain analogy with quantum mechanics. It is driven by the difference between local diffusion coefficients in the liquid solution. The same transformation class can be used to infer Fick's second law of diffusion, playing here the role of a gauge invariance preserving covariance of the spacetime increments. An overall, noteworthy conclusion emerging from this view concerns the statistics of (i) static macromolecular configurations and (ii) the motion of liquid molecules, which would be much more related than expected.

  8. A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

    Science.gov (United States)

    Klähn, Marco; Seduraman, Abirami; Wu, Ping

    2008-11-06

    We propose a novel self-diffusion model for ionic liquids on an atomic level of detail. The model is derived from molecular dynamics simulations of guanidinium-based ionic liquids (GILs) as a model case. The simulations are based on an empirical molecular mechanical force field, which has been developed in our preceding work, and it relies on the charge distribution in the actual liquid. The simulated GILs consist of acyclic and cyclic cations that were paired with nitrate and perchlorate anions. Self-diffusion coefficients are calculated at different temperatures from which diffusive activation energies between 32-40 kJ/mol are derived. Vaporization enthalpies between 174-212 kJ/mol are calculated, and their strong connection with diffusive activation energies is demonstrated. An observed formation of cavities in GILs of up to 6.5% of the total volume does not facilitate self-diffusion. Instead, the diffusion of ions is found to be determined primarily by interactions with their immediate environment via electrostatic attraction between cation hydrogen and anion oxygen atoms. The calculated average time between single diffusive transitions varies between 58-107 ps and determines the speed of diffusion, in contrast to diffusive displacement distances, which were found to be similar in all simulated GILs. All simulations indicate that ions diffuse by using a brachiation type of movement: a diffusive transition is initiated by cleaving close contacts to a coordinated counterion, after which the ion diffuses only about 2 A until new close contacts are formed with another counterion in its vicinity. The proposed diffusion model links all calculated energetic and dynamic properties of GILs consistently and explains their molecular origin. The validity of the model is confirmed by providing an explanation for the variation of measured ratios of self-diffusion coefficients of cations and paired anions over a wide range of values, encompassing various ionic liquid classes

  9. Two-dimensional simulation of intermediate-sized bubbles in low viscous liquids using counter diffusion lattice Boltzmann method

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, Seungyeob, E-mail: syryu@kaeri.re.kr [Korea Atomic Energy Research Institute (KAERI), 1045 Daeduk-daero, Yuseong-gu, Daejeon 305-353 (Korea, Republic of); Kim, Youngin; Kang, Hanok; Kim, Keung Koo [Korea Atomic Energy Research Institute (KAERI), 1045 Daeduk-daero, Yuseong-gu, Daejeon 305-353 (Korea, Republic of); Ko, Sungho, E-mail: sunghoko@cnu.ac.kr [Department of Mechanical Design Engineering, Chungnam National University, 220 Gung-dong, Yuseong-gu, Daejeon 305-764 (Korea, Republic of)

    2016-08-15

    Highlights: • We directly simulate intermediate-sized bubbles in low viscous liquids. • The path instability and shape oscillation can be successfully simulated. • The motion of a pair bubble and bubble swarm is presented. • Bubbles with high-Reynolds-number can be simulated with under-resolved grids. • The counter diffusion multiphase method is feasible for the direct simulation of bubbly flows. - Abstract: The counter diffusion lattice Boltzmann method (LBM) is used to simulate intermediate-sized bubbles in low viscous liquids. Bubbles at high Reynolds numbers ranging from hundreds to thousands are simulated successfully, which cannot be done for the existing LBM versions. The characteristics of the path instability of two rising bubbles are studied for a wide range of Eotvos and Morton numbers. Finally, the study presented how bubble swarms move within the flow and how the flow surrounding the bubbles is affected by the bubble motions.

  10. Molecular Dynamics Simulation of Salt Diffusion in Polyelectrolyte Assemblies.

    Science.gov (United States)

    Zhang, Ran; Duan, Xiaozheng; Ding, Mingming; Shi, Tongfei

    2018-06-05

    The diffusion of salt ions and charged probe molecules in polyelectrolyte assemblies is often assumed to follow a theoretical hopping model, in which the diffusing ion is hopping between charged sites of chains based on electroneutrality. However, experimental verification of diffusing pathway at such microscales is difficult, and the corresponding molecular mechanisms remain elusive. In this study, we perform all-atom molecular dynamics (MD) simulations of salt diffusion in polyelectrolyte (PE) assembly of poly (sodium 4-styrenesulfonate) (PSS) and poly (diallyldimethylammonium chloride) (PDAC). Besides the ion hopping mode, the diffusing trajectories are found presenting common features of a jump process, i.e., subjecting to PE relaxation, water pockets in the structure open and close, thus the ion can move from one pocket to another. Anomalous subdiffusion of ions and water is observed due to the trapping scenarios in these water pockets. The jump events are much rarer compared with ion hopping but significantly increases salt diffusion with increasing temperature. Our result strongly indicates that salt diffusion in hydrated PDAC/PSS is a combined process of ion hopping and jump motion. This provides new molecular explanation for the coupling of salt motion with chain motion and the nonlinear increase of salt diffusion at glass transition temperature.

  11. Thermally induced morphological transition of silver fractals

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey; Kébaili, Nouari

    2014-01-01

    We present both experimental and theoretical study of thermally induced morphological transition of silver nanofractals. Experimentally, those nanofractals formed from deposition and diffusion of preformed silver clusters on cleaved graphite surfaces exhibit dendritic morphologies that are highly...... sensitive to any perturbation, particularly caused by temperature. We analyze and characterize the morphological transition both in time and temperature using the recently developed Monte Carlo simulation approach for the description of nanofractal dynamics and compare the obtained results...

  12. Lost in transition? Comparing strategies of electricity companies in Delhi

    International Nuclear Information System (INIS)

    Criqui, Laure; Zérah, Marie-Hélène

    2015-01-01

    This paper examines the notion of energy transition when implemented by private utilities. In 2000, the Delhi government privatized electricity distribution to three private distribution companies. Most research was concerned with the impact of privatization on energy reliability, tariff settings and regulation issues. This paper looks at two under-researched themes: the expansion of services to poorer neighborhoods and the rollout of clean energy policies. This focus allows to unpack the materiality of socio-technical systems, to analyze how energy infrastructures are being technically deployed on the ground and to identify which social approach is used. To detail the specific practices of each company provides a more nuanced and accurate understanding of the reform. In-depth analysis of the three private utilities show that they interpret the reform mandate differently: they use a varied range of technical tools; they respond differently to social concerns in poorer neighborhoods; and they have distinctive internal management choices and corporate cultures. All these four factors can strengthen or undermine the transition towards increased access and clean energy. - Highlights: • Energy transition in an emerging cities aims at balancing environmental and social concerns. • Utilities have distinct transition paths despite similar privatization and regulation framework. • Utilities paths depend on spatial, social, managerial and corporate considerations. • Utilities' strategies are shaped by urban challenges rather than by energy policies

  13. Iterated Leavitt Path Algebras

    International Nuclear Information System (INIS)

    Hazrat, R.

    2009-11-01

    Leavitt path algebras associate to directed graphs a Z-graded algebra and in their simplest form recover the Leavitt algebras L(1,k). In this note, we introduce iterated Leavitt path algebras associated to directed weighted graphs which have natural ± Z grading and in their simplest form recover the Leavitt algebras L(n,k). We also characterize Leavitt path algebras which are strongly graded. (author)

  14. Path Dependence

    DEFF Research Database (Denmark)

    Madsen, Mogens Ove

    Begrebet Path Dependence blev oprindelig udviklet inden for New Institutionel Economics af bl.a. David, Arthur og North. Begrebet har spredt sig vidt i samfundsvidenskaberne og undergået en udvikling. Dette paper propagerer for at der er sket så en så omfattende udvikling af begrebet, at man nu kan...... tale om 1. og 2. generation af Path Dependence begrebet. Den nyeste udvikling af begrebet har relevans for metodologi-diskusionerne i relation til Keynes...

  15. Oxygen transport in waterlogged soils, Part II. Diffusion coefficients

    International Nuclear Information System (INIS)

    Obando Moncayo, F.H.

    2004-01-01

    Several equations are available for Oxygen Transport in Waterlogged Soils and have been used for soils and plants. All of them are some form of first Fick's law as given by dQ = - DA(dc/dx)/dt. This equation illustrates some important aspects of aeration in waterlogged soils; first, D is a property of the medium and the gas, and is affected by temperature T. Likewise, the amount of diffusing substance dQ in dt is a direct function of the cross sectional area A and inversely proportional to the distance x. In fact, increasing the water content of air-dry soil, drastically decreases A and creates a further resistance for the flow of oxygen through water films around root plants, soil micro organisms and soil aggregates. The solid phase is also limiting the cross-section of surface of the free gaseous diffusion and the length and tortuosity of diffusion path in soil. In most of cases, soil gas porosity and tortuosity of soil voids are expressed in the equations of diffusion as a broad 'diffusion coefficient' (apparent coefficient diffusion). The process of soil respiration is complicated, involves many parameters, and is difficult to realistically quantify. With regard to the oxygen supply, it is convenient to distinguish macro and micro models, and hence, the flux of oxygen is assumed to have two steps. The first step is related to oxygen diffusion from the atmosphere and the air-filled porosity. The second step is related to the oxygen diffusion through water-films in and around plant roots, soil micro organisms and aggregates. Because of these models we obtain coefficients of macro or micro diffusion, rates of macro or micro diffusion, etc. In the macro diffusion process oxygen is transferred in the soil profile, mainly from the soil surface to a certain depth of the root zone, while micro diffusion deals with the flux over very short distances. Both processes, macro and micro diffusion are highly influenced by soil water content. Of course, if water is added to

  16. Determination of the mean free path of the thermal neutrons transport by the measure of a complex diffusion length; Determination du libre parcours moyen de transport des neutrons thermiques par la mesure d'une longueur de diffusion complexe

    Energy Technology Data Exchange (ETDEWEB)

    Raievski, V; Horowitz, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1955-07-01

    The further method is the outcome of a technique used in the study of neutrons in scattering and slowing-down environment. In this technique, we replace the constant sources used in the classic experiences by modulated sources with a variable frequency. The object of this article is to describe the extension of the method for the mean free path for transport of thermal neutrons and also to indicate the possible applications for other sizes, as the slowing length, or the absolute value of the cross-section of the boron. (M.B.) [French] La methode qui va etre decrite est l'aboutissement d'une technique utilisee dans l'etude des milieux ou diffusent et se ralentissent des neutrons. Dans cette technique, on remplace les sources constantes utilisees dans les experiences classiques par des sources modulees, a frequence variable. L'objet de cet article est de decrire l'extension de la methode a la mesure du libre parcours moyen de transport des neutrons thermiques et egalement d'indiquer les applications possibles a la mesure d'autres grandeurs, telles que la longueur de ralentissement, ou la valeur absolue de la section de capture du bore. (M.B.)

  17. Two-scale large deviations for chemical reaction kinetics through second quantization path integral

    International Nuclear Information System (INIS)

    Li, Tiejun; Lin, Feng

    2016-01-01

    Motivated by the study of rare events for a typical genetic switching model in systems biology, in this paper we aim to establish the general two-scale large deviations for chemical reaction systems. We build a formal approach to explicitly obtain the large deviation rate functionals for the considered two-scale processes based upon the second quantization path integral technique. We get three important types of large deviation results when the underlying two timescales are in three different regimes. This is realized by singular perturbation analysis to the rate functionals obtained by the path integral. We find that the three regimes possess the same deterministic mean-field limit but completely different chemical Langevin approximations. The obtained results are natural extensions of the classical large volume limit for chemical reactions. We also discuss its implication on the single-molecule Michaelis–Menten kinetics. Our framework and results can be applied to understand general multi-scale systems including diffusion processes. (paper)

  18. On transition from diffuse mode to the constricted one with high-current cathode spot in overvoltage open discharge in D2

    Science.gov (United States)

    Akishev, Yu S.; Karalnik, V. B.; Medvedev, M. A.; Petryakov, A. V.; Trushkin, N. I.; Shafikov, A. G.

    2017-11-01

    So called “open discharges” in a narrow gap between the solid cathode and grid anode are widely used for generation of the pulsed high-current electron beams with energy up to 100 keV. The need to get high-energy e-beams leads to the necessity in using of strong overvoltage of the short gas gap with the reduced electric field of the order of 105 Td or higher. The discharge under strong overvoltage is unstable and tends to transit into high-current regime with low voltage. In the case of the open discharge in D2 at low pressure (about 0.5-2 Torr) and powered by stepwise voltage with amplitude up to 25 kV we revealed that this discharge exhibits two diffuse regimes which follow one by one and finally transits into the constricted mode with formation of high-current spots on the cathode. The physical properties of these gas discharge regimes have been explored in detail with the usage of the fast multi-frame camera synchronized with the current and voltage of discharge. Our findings promote more insight into physics of the overvoltage open discharge generating the e-beams with energy up to 25 keV.

  19. A DIRECT METHOD TO DETERMINE THE PARALLEL MEAN FREE PATH OF SOLAR ENERGETIC PARTICLES WITH ADIABATIC FOCUSING

    International Nuclear Information System (INIS)

    He, H.-Q.; Wan, W.

    2012-01-01

    The parallel mean free path of solar energetic particles (SEPs), which is determined by physical properties of SEPs as well as those of solar wind, is a very important parameter in space physics to study the transport of charged energetic particles in the heliosphere, especially for space weather forecasting. In space weather practice, it is necessary to find a quick approach to obtain the parallel mean free path of SEPs for a solar event. In addition, the adiabatic focusing effect caused by a spatially varying mean magnetic field in the solar system is important to the transport processes of SEPs. Recently, Shalchi presented an analytical description of the parallel diffusion coefficient with adiabatic focusing. Based on Shalchi's results, in this paper we provide a direct analytical formula as a function of parameters concerning the physical properties of SEPs and solar wind to directly and quickly determine the parallel mean free path of SEPs with adiabatic focusing. Since all of the quantities in the analytical formula can be directly observed by spacecraft, this direct method would be a very useful tool in space weather research. As applications of the direct method, we investigate the inherent relations between the parallel mean free path and various parameters concerning physical properties of SEPs and solar wind. Comparisons of parallel mean free paths with and without adiabatic focusing are also presented.

  20. Initial Career Paths and Inequality in Uruguay. An Analysis Based on the PISA-L Longitudinal Study 2003-2012

    Directory of Open Access Journals (Sweden)

    Tabaré Fernández

    2017-01-01

    Full Text Available This article aims to identify and explain the initial career paths of young Uruguayans. It emphasizes three elements: labour protection, timing and qualifications in the context of the new uncertainty generated by globalization and the role of institutional filters provided by the employment and education systems. We use PISA 2003 -2012 longitudinal project data. An optimal solution of seven clusters reveals a medium level of heterogeneity in the transition. The multinomial regression on social class, gender and human capital reports modest but significant marginal effects for the last two. It is evident the reproduction of gender inequality in this "dense period", particularly affecting women with children. Human capital has also a clear protective effect towards vulnerable paths, but does not generate advantages to follow paths of rising job skills.

  1. Laser-induced desorption determinations of surface diffusion on Rh(111)

    International Nuclear Information System (INIS)

    Seebauer, E.G.; Schmidt, L.D.

    1987-01-01

    Surface diffusion of hydrogen, deuterium and CO on Rh(111) has been investigated by laser-induced thermal desorption (LITD) and compared with previous results for these species on Pt(111) and on other metals. For deuterium in the coverage range 0.02 0 - 8 x 10 -2 cm 2 /s, with a diffusion activation energy 3.7 0 rises from 10 -3 to 10 -2 cm 2 /s between θ = 0.01 and 0.40. Values of E/sub diff/ on different surfaces appear to correlate with differences in heats of adsorption in different binding states which form saddle point configurations in surface diffusion. In addition, oxidation reactions on Rh and on several other transition metal surfaces may be limited to CO or H surface diffusion. 30 refs., 3 figs., 1 tab

  2. The Diffusion of Military Dictatorships

    OpenAIRE

    Raul Caruso; Ilaria Petrarca; Roberto Ricciuti

    2012-01-01

    We show the existence of a diffusion process of military dictatorships in Sub-Saharan Africa from 1972 through 2007, using panel data probit estimation and a Markov chain transition model. This process is shortly-lived, since we observe an overall trend that reduces the number of military regimes. We also find that Manufacturing share of GDP, Primary share of GDP positively affect the probability of military dictatorship, and Openness to trade, whereas the British colonial origin are negative...

  3. LES PAYS EN TRANSITION

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

    Cathy Egan

    En 2002, une certaine paix sociale avait été rétablie, bien qu'elle fut instable et souvent entachée de violence. Le pays amorçait le ... mieux comprendre comment il recueille et diffuse l'information destinée ... transition) et les technologies de l'information et de la communication (TIC). Les étapes suivantes ont consisté à ...

  4. Astr 101 Students' Attitudes Towards Essays On Transits, Eclipses And Occultations

    Science.gov (United States)

    D'Cruz, Noella L.

    2012-05-01

    Joliet Junior College, Joliet, IL offers a one semester introductory astronomy course each semester. We teach over 110 primarily non-science major students each semester. We use proven active learning strategies such lecture tutorials, think-pair-share questions and small group discussions to help these students develop and retain a good understanding of astrophysical concepts. Occasionally, we offer projects that allow students to explore course topics beyond the classroom. We hope that such projects will increase students' interest in astronomy. We also hope that these assignments will help students to improve their critical thinking and writing skills. In Spring 12, we are offering three short individual essay assignments in our face-to-face sections. The essays focus on transits, eclipses and occultations to highlight the 2012 transit of Venus. For the first essay, students will find images of transit and occultation events using the Astronomy Picture of the Day website and describe their chosen events. In addition, students will predict how variations in certain physical and orbital parameters would alter their particular events. The second essay involves transits, eclipses and occultations observed by spacecraft. Students will describe their transit event, their spacecraft's mission, orbital path, how the orbital path was achieved, etc. The third essay deals with transiting exoplanets. Students will choose at least two exoplanets from an exoplanet database, one of which has been discovered through the transit method. This essay will enable students to learn about detecting exoplanets and how they compare with our solar system. Details of the essay assignments and students' reactions to them will be presented at the meeting.

  5. Interpretation of diffusion coefficients in nanostructured materials from random walk numerical simulation.

    Science.gov (United States)

    Anta, Juan A; Mora-Seró, Iván; Dittrich, Thomas; Bisquert, Juan

    2008-08-14

    We make use of the numerical simulation random walk (RWNS) method to compute the "jump" diffusion coefficient of electrons in nanostructured materials via mean-square displacement. First, a summary of analytical results is given that relates the diffusion coefficient obtained from RWNS to those in the multiple-trapping (MT) and hopping models. Simulations are performed in a three-dimensional lattice of trap sites with energies distributed according to an exponential distribution and with a step-function distribution centered at the Fermi level. It is observed that once the stationary state is reached, the ensemble of particles follow Fermi-Dirac statistics with a well-defined Fermi level. In this stationary situation the diffusion coefficient obeys the theoretical predictions so that RWNS effectively reproduces the MT model. Mobilities can be also computed when an electrical bias is applied and they are observed to comply with the Einstein relation when compared with steady-state diffusion coefficients. The evolution of the system towards the stationary situation is also studied. When the diffusion coefficients are monitored along simulation time a transition from anomalous to trap-limited transport is observed. The nature of this transition is discussed in terms of the evolution of electron distribution and the Fermi level. All these results will facilitate the use of RW simulation and related methods to interpret steady-state as well as transient experimental techniques.

  6. It's My Life! Career Paths for Young Women in Transition. Coordinator's Handbook.

    Science.gov (United States)

    Florio, Carol; And Others

    This document is the coordinator's handbook for a four-day workshop for young women in transition from high school to two-year colleges. The program covers career information, self-awareness and skills assessment (with special regard for mathematics), the many roles of women, and decision making and planning. It includes large- and small-group…

  7. Negawatt manifesto - Making energy transition a success

    International Nuclear Information System (INIS)

    Salomon, Thierry; Jedliczka, Marc; Marignac, Yves; Hessel, Stephane; Lovins, Amory

    2012-01-01

    For ten years, the Negawatt association has taken a fresh look at our ways of consuming and producing energy. After the realisation of its 2011 scenario, the association has wished to complete this work with a reflexion full of ideas and operational measures and addressed to all citizens and to decision-makers. This manifesto describes with pedagogy and lucidity a possible and desirable path to get out of our energy and climate crises. Contents: 1 - Energy in crisis; 2 - Energy in its all forms; 3 - From the approach to the scenario: preparing the energy transition; 4 - Buildings and energy transition; 5 - Key-sectors of the transition: transports, industry and agriculture; 6 - Advent of renewable energies; 7 - From the nuclear twilight to the renewable dawn; 8 - Costs and benefits of the energy transition; 9 - The 'true value' of energy; 10 - From the status time to the action one. A series of 26 graphs summarizes the Negawatt approach. (J.S.)

  8. Transition of spiral calcium waves between multiple stable patterns can be triggered by a single calcium spark in a fire-diffuse-fire model

    Science.gov (United States)

    Tang, Ai-Hui; Wang, Shi-Qiang

    2009-01-01

    Spiral patterns have been found in various nonequilibrium systems. The Ca2+-induced Ca2+ release system in single cardiac cells is unique for highly discrete reaction elements, each giving rise to a Ca2+ spark upon excitation. We imaged the spiral Ca2+ waves in isolated cardiac cells and numerically studied the effect of system excitability on spiral patterns using a two-dimensional fire-diffuse-fire model. We found that under certain conditions, the system was able to display multiple stable patterns of spiral waves, each exhibiting different periods and distinct routines of spiral tips. Transition between these different patterns could be triggered by an internal fluctuation in the form of a single Ca2+ spark. PMID:19792039

  9. Transition of spiral calcium waves between multiple stable patterns can be triggered by a single calcium spark in a fire-diffuse-fire model.

    Science.gov (United States)

    Tang, Ai-Hui; Wang, Shi-Qiang

    2009-09-01

    Spiral patterns have been found in various nonequilibrium systems. The Ca(2+)-induced Ca(2+) release system in single cardiac cells is unique for highly discrete reaction elements, each giving rise to a Ca(2+) spark upon excitation. We imaged the spiral Ca(2+) waves in isolated cardiac cells and numerically studied the effect of system excitability on spiral patterns using a two-dimensional fire-diffuse-fire model. We found that under certain conditions, the system was able to display multiple stable patterns of spiral waves, each exhibiting different periods and distinct routines of spiral tips. Transition between these different patterns could be triggered by an internal fluctuation in the form of a single Ca(2+) spark.

  10. THE TRANSITION AND PRIVATIZATION PROCESSES IN ROMANIA

    Directory of Open Access Journals (Sweden)

    Razvan HAGIMA

    2014-09-01

    Full Text Available The transition to an economy that operates on market principles represents a period of profound changes based on redefining the paradigms of development. After more than 20 years from the 1989 events, Romania has already completed some important steps towards an open market economy. The path to this main objective was sinuous, with frequent acceleration and stumbling. This paper offers a view of the complex process of privatization in Romania after the fall of the communist regime, with a detailed approach on the transition process as well. The accent falls on the economic development of the country during the mentioned period.

  11. Transitions in genetic toggle switches driven by dynamic disorder in rate coefficients

    International Nuclear Information System (INIS)

    Chen, Hang; Thill, Peter; Cao, Jianshu

    2016-01-01

    In biochemical systems, intrinsic noise may drive the system switch from one stable state to another. We investigate how kinetic switching between stable states in a bistable network is influenced by dynamic disorder, i.e., fluctuations in the rate coefficients. Using the geometric minimum action method, we first investigate the optimal transition paths and the corresponding minimum actions based on a genetic toggle switch model in which reaction coefficients draw from a discrete probability distribution. For the continuous probability distribution of the rate coefficient, we then consider two models of dynamic disorder in which reaction coefficients undergo different stochastic processes with the same stationary distribution. In one, the kinetic parameters follow a discrete Markov process and in the other they follow continuous Langevin dynamics. We find that regulation of the parameters modulating the dynamic disorder, as has been demonstrated to occur through allosteric control in bistable networks in the immune system, can be crucial in shaping the statistics of optimal transition paths, transition probabilities, and the stationary probability distribution of the network.

  12. Transitions in genetic toggle switches driven by dynamic disorder in rate coefficients

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Hang, E-mail: hangchen@mit.edu; Thill, Peter; Cao, Jianshu [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2016-05-07

    In biochemical systems, intrinsic noise may drive the system switch from one stable state to another. We investigate how kinetic switching between stable states in a bistable network is influenced by dynamic disorder, i.e., fluctuations in the rate coefficients. Using the geometric minimum action method, we first investigate the optimal transition paths and the corresponding minimum actions based on a genetic toggle switch model in which reaction coefficients draw from a discrete probability distribution. For the continuous probability distribution of the rate coefficient, we then consider two models of dynamic disorder in which reaction coefficients undergo different stochastic processes with the same stationary distribution. In one, the kinetic parameters follow a discrete Markov process and in the other they follow continuous Langevin dynamics. We find that regulation of the parameters modulating the dynamic disorder, as has been demonstrated to occur through allosteric control in bistable networks in the immune system, can be crucial in shaping the statistics of optimal transition paths, transition probabilities, and the stationary probability distribution of the network.

  13. Exact representation of the asymptotic drift speed and diffusion matrix for a class of velocity-jump processes

    Science.gov (United States)

    Mascia, Corrado

    2016-01-01

    This paper examines a class of linear hyperbolic systems which generalizes the Goldstein-Kac model to an arbitrary finite number of speeds vi with transition rates μij. Under the basic assumptions that the transition matrix is symmetric and irreducible, and the differences vi -vj generate all the space, the system exhibits a large-time behavior described by a parabolic advection-diffusion equation. The main contribution is to determine explicit formulas for the asymptotic drift speed and diffusion matrix in term of the kinetic parameters vi and μij, establishing a complete connection between microscopic and macroscopic coefficients. It is shown that the drift speed is the arithmetic mean of the velocities vi. The diffusion matrix has a more complicate representation, based on the graph with vertices the velocities vi and arcs weighted by the transition rates μij. The approach is based on an exhaustive analysis of the dispersion relation and on the application of a variant of the Kirchoff's matrix tree Theorem from graph theory.

  14. Diffusion pipes at PNP switching transistors

    International Nuclear Information System (INIS)

    Sachelarie, D.; Postolache, C.; Gaiseanu, F.

    1976-01-01

    The appearance of the ''diffusion pipes'' greatly affects the fabrication of the PNP high-frequency/very-fast-switching transistors. A brief review of the principal problems connected to the presence of these ''pipes'' is made. A research program is presented which permitted the fabrication of the PNP switching transistors at ICCE-Bucharest, with transition frequency fsub(T) = 1.2 GHz and storage time tsub(s) = 4.5 ns. (author)

  15. Industry evolution, rational agents and the transition to sustainable electricity production

    Energy Technology Data Exchange (ETDEWEB)

    Safarzynska, Karolina, E-mail: ksafarzy@wu.ac.at [Institute for the Environment and Regional Development, WU Vienna University of Economics and Business, Nordbergstrasse 15 (UZA4, 4B), A-1090 Vienna (Austria); Bergh, Jeroen C.J.M. van den, E-mail: jeroen.bergh@uab.es [ICREA, Barcelona (Spain); Institute for Environmental Science and Technology and Department of Economics and Economic History, Universitat Autonoma de Barcelona, Edifici Cn-Campus UAB, 08193 Bellaterra (Spain); Faculty of Economics and Business Administration, and the Institute for Environmental Studies, VU University Amsterdam (Netherlands); Fellow of Tinbergen Institute and NAKE (Netherlands)

    2011-10-15

    Guiding a transition to low carbon electricity requires a good understanding of the substitution of old by new technologies in the electricity industry. With the aim of explaining historical change from coal to gas in the British electricity industry, we develop a formal model of technological change, where energy technologies diffuse through the construction of new power plants. We considered two model versions: with rational and boundedly rational investors. In each model version, we look at the causal relations between price and output setting mechanisms, fuel and labour use, and investment decisions for different institutional arrangements. We quantify model parameters on data for the United Kingdom. We find that the version of the model with rational investors is capable of replicating well core features of UK electricity history. This includes a rapid diffusion of gas in electricity production, the evolution of the average size of newly installed plants, and a high percentage of electricity sales covered by (forward) contracts-for-difference. In this model setting, nuclear and renewable energies have no chance to diffuse on the market. In the version of the model with boundedly rational investors, nuclear power typically dominates electricity production. We discuss implications of our modelling results for making a transition to low carbon electricity in the future. - Highlights: > We propose a model of a transition from coal to gas in electricity production. > Energy technologies diffuse through the construction of new power plants. > We considered two model versions: with rational and boundedly rational investors. > We quantify model parameters on data for the UK for the period 1990-2002. > We draw policy conclusions for guiding a transition to low carbon electricity.

  16. Industry evolution, rational agents and the transition to sustainable electricity production

    International Nuclear Information System (INIS)

    Safarzynska, Karolina; Bergh, Jeroen C.J.M. van den

    2011-01-01

    Guiding a transition to low carbon electricity requires a good understanding of the substitution of old by new technologies in the electricity industry. With the aim of explaining historical change from coal to gas in the British electricity industry, we develop a formal model of technological change, where energy technologies diffuse through the construction of new power plants. We considered two model versions: with rational and boundedly rational investors. In each model version, we look at the causal relations between price and output setting mechanisms, fuel and labour use, and investment decisions for different institutional arrangements. We quantify model parameters on data for the United Kingdom. We find that the version of the model with rational investors is capable of replicating well core features of UK electricity history. This includes a rapid diffusion of gas in electricity production, the evolution of the average size of newly installed plants, and a high percentage of electricity sales covered by (forward) contracts-for-difference. In this model setting, nuclear and renewable energies have no chance to diffuse on the market. In the version of the model with boundedly rational investors, nuclear power typically dominates electricity production. We discuss implications of our modelling results for making a transition to low carbon electricity in the future. - Highlights: → We propose a model of a transition from coal to gas in electricity production. → Energy technologies diffuse through the construction of new power plants. → We considered two model versions: with rational and boundedly rational investors. → We quantify model parameters on data for the UK for the period 1990-2002. → We draw policy conclusions for guiding a transition to low carbon electricity.

  17. Shortest Paths and Vehicle Routing

    DEFF Research Database (Denmark)

    Petersen, Bjørn

    This thesis presents how to parallelize a shortest path labeling algorithm. It is shown how to handle Chvátal-Gomory rank-1 cuts in a column generation context. A Branch-and-Cut algorithm is given for the Elementary Shortest Paths Problem with Capacity Constraint. A reformulation of the Vehicle...... Routing Problem based on partial paths is presented. Finally, a practical application of finding shortest paths in the telecommunication industry is shown....

  18. [Dual insertion paths design characteristics and short-term clinical observation of rotational path removable partial dentures].

    Science.gov (United States)

    Li, Jian; Jiang, Ting; Li, Sai; Chen, Wei

    2013-02-18

    To investigate design methods of dual insertion paths and observe a short-term clinic overview of rotational path removable partial dentures (RPDs). In the study, 40 patients with partial edentulous arches were included and divided into two groups. The patients in group one were restored with rotational path RPDs (10 Kennedy class III and 10 Kennedy class IV respectively). The patients in group two (20 patients), whose edentulous area was matched with the patients' in group one, were restored with the linear path RPDs. After surveying and simulative preparation on diagnostic casts, the basic laws of designing rotational path RPDs were summarized. The oral preparation was accurately performed under the guidance of indices made on diagnostic casts after simulative preparation. The 40 dentures were recalled two weeks and one year after the insertion. The evaluations of the clinic outcome, including retention, stability, mastication function, esthetics and wearing convenience, were marked out as good, acceptable, and poor. The comparison of the evaluation results was performed between the two groups. In the rotational path design for Kennedy class III or IV RPDs, the angles (α) of dual insertion paths should be designed within a scope, approximate 10°-15°.When the angle (α) became larger, the denture retention turned to be better, but accordingly the posterior abutments needed more preparation. In the clinical application, the first insertions of the 40 dentures were all favorably accomplished. When the rotational path RPDs were compared to linear path RPDs, the time consuming on first insertion had no statistical difference[(32±8) min and (33±8) min respectively, P>0.05]. Recalled two weeks and one year after the insertion, in the esthetics evaluation, 20 rotational path RPDs were all evaluated as "A", but only 7(two weeks after) and 6 (one year after) linear path RPDs were evaluated as "A"(P<0.05). There was no significant difference in other evaluation results

  19. Path planning in changeable environments

    NARCIS (Netherlands)

    Nieuwenhuisen, D.

    2007-01-01

    This thesis addresses path planning in changeable environments. In contrast to traditional path planning that deals with static environments, in changeable environments objects are allowed to change their configurations over time. In many cases, path planning algorithms must facilitate quick

  20. G2 cubic transition between two circles with shape control

    Science.gov (United States)

    Habib, Zulfiqar; Sakai, Manabu

    2009-01-01

    This paper describes a method for joining two circles with an S-shaped or with a broken back C-shaped transition curve, composed of at most two spiral segments. In highway and railway route design or car-like robot path planning, it is often desirable to have such a transition. It is shown that a single cubic curve can be used for blending or for a transition curve preserving G2 continuity with local shape control parameter and more flexible constraints. Provision of the shape parameter and flexibility provide freedom to modify the shape in a stable manner which is an advantage over previous work by Meek, Walton, Sakai and Habib.