Sample records for accelerating glassy dynamics

  1. Disconnecting structure and dynamics in glassy thin films

    PubMed Central

    Sussman, Daniel M.; Cubuk, Ekin D.; Liu, Andrea J.

    2017-01-01

    Nanometrically thin glassy films depart strikingly from the behavior of their bulk counterparts. We investigate whether the dynamical differences between a bulk and thin film polymeric glass former can be understood by differences in local microscopic structure. Machine learning methods have shown that local structure can serve as the foundation for successful, predictive models of particle rearrangement dynamics in bulk systems. By contrast, in thin glassy films, we find that particles at the center of the film and those near the surface are structurally indistinguishable despite exhibiting very different dynamics. Next, we show that structure-independent processes, already present in bulk systems and demonstrably different from simple facilitated dynamics, are crucial for understanding glassy dynamics in thin films. Our analysis suggests a picture of glassy dynamics in which two dynamical processes coexist, with relative strengths that depend on the distance from an interface. One of these processes depends on local structure and is unchanged throughout most of the film, while the other is purely Arrhenius, does not depend on local structure, and is strongly enhanced near the free surface of a film. PMID:28928147

  2. Non-Equilibrium Water-Glassy Polymer Dynamics

    NASA Astrophysics Data System (ADS)

    Davis, Eric; Minelli, Matteo; Baschetti, Marco; Sarti, Giulio; Elabd, Yossef

    2012-02-01

    For many applications (e.g., medical implants, packaging), an accurate assessment and fundamental understanding of the dynamics of water-glassy polymer interactions is of great interest. In this study, sorption and diffusion of pure water in several glassy polymers films, such as poly(styrene) (PS), poly(methyl methacrylate) (PMMA), poly(lactide) (PLA), were measured over a wide range of vapor activities and temperatures using several experimental techniques, including quartz spring microbalance (QSM), quartz crystal microbalance (QCM), and time-resolved Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy. Non-Fickian behavior (diffusion-relaxation phenomena) was observed by all three techniques, while FTIR-ATR spectroscopy also provides information about the distribution of the states of water and water transport mechanisms on a molecular-level. Specifically, the states of water are significantly different in PS compared to PMMA and PLA. Additionally, a purely predictive non-equilibrium lattice fluid (NELF) model was applied to predict the sorption isotherms of water in these glassy polymers.

  3. Glassy dynamics of landscape evolution

    PubMed Central

    Ortiz, Carlos P.; Jerolmack, Douglas J.

    2018-01-01

    Soil creeps imperceptibly downhill, but also fails catastrophically to create landslides. Despite the importance of these processes as hazards and in sculpting landscapes, there is no agreed-upon model that captures the full range of behavior. Here we examine the granular origins of hillslope soil transport by discrete element method simulations and reanalysis of measurements in natural landscapes. We find creep for slopes below a critical gradient, where average particle velocity (sediment flux) increases exponentially with friction coefficient (gradient). At critical gradient there is a continuous transition to a dense-granular flow rheology. Slow earthflows and landslides thus exhibit glassy dynamics characteristic of a wide range of disordered materials; they are described by a two-phase flux equation that emerges from grain-scale friction alone. This glassy model reproduces topographic profiles of natural hillslopes, showing its promise for predicting hillslope evolution over geologic timescales. PMID:29686102

  4. Glassy dynamics of landscape evolution.

    PubMed

    Ferdowsi, Behrooz; Ortiz, Carlos P; Jerolmack, Douglas J

    2018-05-08

    Soil creeps imperceptibly downhill, but also fails catastrophically to create landslides. Despite the importance of these processes as hazards and in sculpting landscapes, there is no agreed-upon model that captures the full range of behavior. Here we examine the granular origins of hillslope soil transport by discrete element method simulations and reanalysis of measurements in natural landscapes. We find creep for slopes below a critical gradient, where average particle velocity (sediment flux) increases exponentially with friction coefficient (gradient). At critical gradient there is a continuous transition to a dense-granular flow rheology. Slow earthflows and landslides thus exhibit glassy dynamics characteristic of a wide range of disordered materials; they are described by a two-phase flux equation that emerges from grain-scale friction alone. This glassy model reproduces topographic profiles of natural hillslopes, showing its promise for predicting hillslope evolution over geologic timescales. Copyright © 2018 the Author(s). Published by PNAS.

  5. Anomalous glassy dynamics in simple models of dense biological tissue

    NASA Astrophysics Data System (ADS)

    Sussman, Daniel M.; Paoluzzi, M.; Marchetti, M. Cristina; Manning, M. Lisa

    2018-02-01

    In order to understand the mechanisms for glassy dynamics in biological tissues and shed light on those in non-biological materials, we study the low-temperature disordered phase of 2D vertex-like models. Recently it has been noted that vertex models have quite unusual behavior in the zero-temperature limit, with rigidity transitions that are controlled by residual stresses and therefore exhibit very different scaling and phenomenology compared to particulate systems. Here we investigate the finite-temperature phase of two-dimensional Voronoi and Vertex models, and show that they have highly unusual, sub-Arrhenius scaling of dynamics with temperature. We connect the anomalous glassy dynamics to features of the potential energy landscape associated with zero-temperature inherent states.

  6. Interplay between local dynamics and mechanical reinforcement in glassy polymer nanocomposites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Holt, Adam P.; Bocharova, Vera; Cheng, Shiwang

    The modification of polymer dynamics in the presence of strongly interacting nanoparticles has been shown to significantly change themacroscopic properties above the glass transition temperature of polymer nanocomposites (PNCs). However, much less attention has been paid to changes in the dynamics of glassy PNCs. Analysis of neutron and light scattering data presented herein reveals a surprising enhancement of local dynamics, e.g., fast picosecond and secondary relaxations, in glassy PNCs accompanied with a strengthening of mechanical modulus. Here we ascribe this counter-intuitive behavior to the complex interplay between chain packing and stretching within the interfacial layer formed at the polymer-nanoparticle interface.

  7. Interplay between local dynamics and mechanical reinforcement in glassy polymer nanocomposites

    DOE PAGES

    Holt, Adam P.; Bocharova, Vera; Cheng, Shiwang; ...

    2017-11-17

    The modification of polymer dynamics in the presence of strongly interacting nanoparticles has been shown to significantly change themacroscopic properties above the glass transition temperature of polymer nanocomposites (PNCs). However, much less attention has been paid to changes in the dynamics of glassy PNCs. Analysis of neutron and light scattering data presented herein reveals a surprising enhancement of local dynamics, e.g., fast picosecond and secondary relaxations, in glassy PNCs accompanied with a strengthening of mechanical modulus. Here we ascribe this counter-intuitive behavior to the complex interplay between chain packing and stretching within the interfacial layer formed at the polymer-nanoparticle interface.

  8. Shear-transformation-zone theory of linear glassy dynamics.

    PubMed

    Bouchbinder, Eran; Langer, J S

    2011-06-01

    We present a linearized shear-transformation-zone (STZ) theory of glassy dynamics in which the internal STZ transition rates are characterized by a broad distribution of activation barriers. For slowly aging or fully aged systems, the main features of the barrier-height distribution are determined by the effective temperature and other near-equilibrium properties of the configurational degrees of freedom. Our theory accounts for the wide range of relaxation rates observed in both metallic glasses and soft glassy materials such as colloidal suspensions. We find that the frequency-dependent loss modulus is not just a superposition of Maxwell modes. Rather, it exhibits an α peak that rises near the viscous relaxation rate and, for nearly jammed, glassy systems, extends to much higher frequencies in accord with experimental observations. We also use this theory to compute strain recovery following a period of large, persistent deformation and then abrupt unloading. We find that strain recovery is determined in part by the initial barrier-height distribution, but that true structural aging also occurs during this process and determines the system's response to subsequent perturbations. In particular, we find by comparison with experimental data that the initial deformation produces a highly disordered state with a large population of low activation barriers, and that this state relaxes quickly toward one in which the distribution is dominated by the high barriers predicted by the near-equilibrium analysis. The nonequilibrium dynamics of the barrier-height distribution is the most important of the issues raised and left unresolved in this paper.

  9. Dynamical singularities of glassy systems in a quantum quench.

    PubMed

    Obuchi, Tomoyuki; Takahashi, Kazutaka

    2012-11-01

    We present a prototype of behavior of glassy systems driven by quantum dynamics in a quenching protocol by analyzing the random energy model in a transverse field. We calculate several types of dynamical quantum amplitude and find a freezing transition at some critical time. The behavior is understood by the partition-function zeros in the complex temperature plane. We discuss the properties of the freezing phase as a dynamical chaotic phase, which are contrasted to those of the spin-glass phase in the static system.

  10. Glassy dynamics of dense particle assemblies on a spherical substrate.

    PubMed

    Vest, Julien-Piera; Tarjus, Gilles; Viot, Pascal

    2018-04-28

    We study by molecular dynamics simulation a dense one-component system of particles confined on a spherical substrate. We more specifically investigate the evolution of the structural and dynamical properties of the system when changing the control parameters, the temperature and the curvature of the substrate. We find that the dynamics become glassy at low temperature, with a strong slowdown of the relaxation and the emergence of dynamical heterogeneity. The prevalent local 6-fold order is frustrated by curvature and we analyze in detail the role of the topological defects in the statics and the dynamics of the particle assembly.

  11. Simulation studies of glassy nanoclusters

    NASA Astrophysics Data System (ADS)

    Bowles, Richard

    2015-03-01

    Glassy materials are amorphous solids usually formed by rapidly cooling a liquid below its equilibrium freezing temperature, trapping the particles in a liquid-like structure at the glass transition temperature. While appearing throughout nature and industry, these systems continue to challenge the way we think about the dynamics and thermodynamics of condensed matter and a fundamental understanding of the glass state remains elusive. This talk describes molecular simulation studies of glassy behaviour in binary Lennard-Jones nanoclusters. We show that the relaxation dynamics of the clusters is nonuniform and the core of the cluster goes through a glass transition at higher temperatures than at the surface. As the nanoclusters are cooled, they also exhibit a fragile-strong crossover in their dynamics and we explore how this phenomena is linked to the potential energy landscape of the clusters. Finally, we compare the properties of nanoclusters formed through vapour condensation, directly to the glassy state, with those of glassy clusters formed through traditional supercooling. The condensation clusters are shown to form ultra-stable glassy states analogous to the ultra-stable glasses formed by thin film vapour deposition onto a cold substrate. In all, our work suggests that nanoscale clusters exhibit some unique glassy features, while also offering potential insights into the fundamental nature of the glass transition.

  12. Cooperativity in glassy dynamics investigated by higher-harmonic dielectric spectroscopy

    NASA Astrophysics Data System (ADS)

    Bauer, Thomas; Lunkenheimer, Peter; Loidl, Alois; Experimental Physics V Team

    2014-03-01

    In recent years, due to experimental advances initiated by hole burning experiments, nonlinear dielectric spectroscopy has gained increasing interest in the field of glass-forming matter. For example, refining the technique of high-field permittivity measurements, we found a surprising lack of nonlinearity in the so-called excess wing region, that could not be accessed by this method before. In the present contribution, we report new, detailed measurements of the third-order nonlinear dielectric susceptibility χ3 of four glass-forming liquids for a broad temperature range. We find a significant hump in χ3(ν) , from which we deduce the number of correlated molecules Ncorr. We detect a continuous increase of Ncorr on approaching the glass-transition temperature. Comparing these results with the temperature-dependent apparent energy barriers in these systems, our experiments finally prove the old notion that intermolecular correlations of glassy systems are responsible for the non-canonical temperature development of glassy dynamics. This work was supported by the Deutsche Forschungsgemeinschaft via Research Unit FOR1394.

  13. Confinement-Induced Glassy Dynamics in a Model for Chromosome Organization

    NASA Astrophysics Data System (ADS)

    Kang, Hongsuk; Yoon, Young-Gui; Thirumalai, D.; Hyeon, Changbong

    2015-11-01

    Recent experiments showing scaling of the intrachromosomal contact probability, P (s )˜s-1 with the genomic distance s , are interpreted to mean a self-similar fractal-like chromosome organization. However, scaling of P (s ) varies across organisms, requiring an explanation. We illustrate dynamical arrest in a highly confined space as a discriminating marker for genome organization, by modeling chromosomes inside a nucleus as a homopolymer confined to a sphere of varying sizes. Brownian dynamics simulations show that the chain dynamics slows down as the polymer volume fraction (ϕ ) inside the confinement approaches a critical value ϕc. The universal value of ϕc∞≈0.44 for a sufficiently long polymer (N ≫1 ) allows us to discuss genome dynamics using ϕ as the sole parameter. Our study shows that the onset of glassy dynamics is the reason for the segregated chromosome organization in humans (N ≈3 ×109, ϕ ≳ϕc∞), whereas chromosomes of budding yeast (N ≈108, ϕ <ϕc∞) are equilibrated with no clear signature of such organization.

  14. SPM investigation of local aging effects in glassy polymers

    NASA Astrophysics Data System (ADS)

    Crider, Philip

    2005-03-01

    We investigate the cooperative and heterogeneous nature of glassy dynamics by nanometer-scale probing in a glassy polymer, Polyvinyl-Actetate (PVAc), with a Scanning Force Microscope (SFM). Using ultra-high-vacuum (UHV) Scanning Capacitive Force Microscopy techniques, nanometer-scale capacitive responses are probed. Dielectric relaxation near the glass transition is investigated, and scanning capabilities are utilized to analyze spatial response on a nanometer scale. The results of these studies may yield insight into the understanding of temperature-dependent cooperative length scales, local aging properties, and energy landscape properties of evolving dipole clusters on a mesoscopic scale. Results are used to test the validity and relevance of current models of glassy dynamics.

  15. Fundamental differences between glassy dynamics in two and three dimensions.

    PubMed

    Flenner, Elijah; Szamel, Grzegorz

    2015-06-12

    The two-dimensional freezing transition is very different from its three-dimensional counterpart. In contrast, the glass transition is usually assumed to have similar characteristics in two and three dimensions. Using computer simulations, here we show that glassy dynamics in supercooled two- and three-dimensional fluids are fundamentally different. Specifically, transient localization of particles on approaching the glass transition is absent in two dimensions, whereas it is very pronounced in three dimensions. Moreover, the temperature dependence of the relaxation time of orientational correlations is decoupled from that of the translational relaxation time in two dimensions but not in three dimensions. Last, the relationships between the characteristic size of dynamically heterogeneous regions and the relaxation time are very different in two and three dimensions. These results strongly suggest that the glass transition in two dimensions is different than in three dimensions.

  16. Fundamental differences between glassy dynamics in two and three dimensions

    PubMed Central

    Flenner, Elijah; Szamel, Grzegorz

    2015-01-01

    The two-dimensional freezing transition is very different from its three-dimensional counterpart. In contrast, the glass transition is usually assumed to have similar characteristics in two and three dimensions. Using computer simulations, here we show that glassy dynamics in supercooled two- and three-dimensional fluids are fundamentally different. Specifically, transient localization of particles on approaching the glass transition is absent in two dimensions, whereas it is very pronounced in three dimensions. Moreover, the temperature dependence of the relaxation time of orientational correlations is decoupled from that of the translational relaxation time in two dimensions but not in three dimensions. Last, the relationships between the characteristic size of dynamically heterogeneous regions and the relaxation time are very different in two and three dimensions. These results strongly suggest that the glass transition in two dimensions is different than in three dimensions. PMID:26067877

  17. Glassy dynamics of polymethylphenylsiloxane in one- and two-dimensional nanometric confinement—A comparison

    NASA Astrophysics Data System (ADS)

    Kipnusu, Wycliffe K.; Elsayed, Mohamed; Krause-Rehberg, Reinhard; Kremer, Friedrich

    2017-05-01

    Glassy dynamics of polymethylphenylsiloxane (PMPS) is studied by broadband dielectric spectroscopy in one-dimensional (1D) and two-dimensional (2D) nanometric confinement; the former is realized in thin polymer layers having thicknesses down to 5 nm, and the latter in unidirectional (thickness 50 μm) nanopores with diameters varying between 4 and 8 nm. Based on the dielectric measurements carried out in a broad spectral range at widely varying temperatures, glassy dynamics is analyzed in detail in 1D and in 2D confinements with the following results: (i) the segmental dynamics (dynamic glass transition) of PMPS in 1D confinement down to thicknesses of 5 nm is identical to the bulk in the mean relaxation rate and the width of the relaxation time distribution function; (ii) additionally a well separated surface induced relaxation is observed, being assigned to adsorption and desorption processes of polymer segments with the solid interface; (iii) in 2D confinement with native inner pore walls, the segmental dynamics shows a confinement effect, i.e., the smaller the pores are, the faster the segmental dynamics; on silanization, this dependence on the pore diameter vanishes, but the mean relaxation rate is still faster than in 1D confinement; (iv) in a 2D confinement, a pronounced surface induced relaxation process is found, the strength of which increases with the decreasing pore diameter; it can be fully removed by silanization of the inner pore walls; (v) the surface induced relaxation depends on its spectral position only negligibly on the pore diameter; (vi) comparing 1D and 2D confinements, the segmental dynamics in the latter is by about two orders of magnitude faster. All these findings can be comprehended by considering the density of the polymer; in 1D it is assumed to be the same as in the bulk, hence the dynamic glass transition is not altered; in 2D it is reduced due to a frustration of packaging resulting in a higher free volume, as proven by ortho

  18. Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

    NASA Astrophysics Data System (ADS)

    De, Sandip; Schaefer, Bastian; Sadeghi, Ali; Sicher, Michael; Kanhere, D. G.; Goedecker, Stefan

    2014-02-01

    Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based on disconnectivity graphs and the dynamics of Lennard-Jones clusters, we show that the DE plots convey the necessary information about the character of the potential energy surface and allow us to distinguish between glassy and nonglassy systems. We then apply this analysis to real clusters at the density functional theory level and show that both glassy and nonglassy clusters can be found in simulations. It turns out that among our investigated clusters only those can be synthesized experimentally which exhibit a nonglassy landscape.

  19. Molecular dynamics simulation of melting of 2D glassy monatomic system

    NASA Astrophysics Data System (ADS)

    Nhu Tranh, Duong Thi; Van Hoang, Vo; Thu Hanh, Tran Thi

    2018-01-01

    The melting of two-dimensional (2D) glassy monatomic systems is studied using the molecular dynamics simulation with Lennard-Jones-Gauss interaction potential. The temperature dependence of various structural and dynamical properties of the systems during heating is analyzed and discussed via the radial distribution functions, the coordination number distributions, the ring statistics, the mobility of atoms and their clustering. Atomic mechanism of melting is also analyzed via tendency to increase mobility and breaking clusters of atoms upon heating. We found that melting of a 2D glass does not follow any theory of the melting of 2D crystals proposed in the past. The melting exhibits a homogeneous nature, i.e. liquid-like atoms occur homogeneously throughout the system and melting proceeds further leading to the formation of an entire liquid phase. In addition, we found a defined transition temperature region in which structural and dynamical properties of systems strongly change with increasing temperature.

  20. Mode coupling theory for nonequilibrium glassy dynamics of thermal self-propelled particles.

    PubMed

    Feng, Mengkai; Hou, Zhonghuai

    2017-06-28

    We present a mode coupling theory study for the relaxation and glassy dynamics of a system of strongly interacting self-propelled particles, wherein the self-propulsion force is described by Ornstein-Uhlenbeck colored noise and thermal noises are included. Our starting point is an effective Smoluchowski equation governing the distribution function of particle positions, from which we derive a memory function equation for the time dependence of density fluctuations in nonequilibrium steady states. With the basic assumption of the absence of macroscopic currents and standard mode coupling approximation, we can obtain expressions for the irreducible memory function and other relevant dynamic terms, wherein the nonequilibrium character of the active system is manifested through an averaged diffusion coefficient D[combining macron] and a nontrivial structural function S 2 (q) with q being the magnitude of wave vector q. D[combining macron] and S 2 (q) enter the frequency term and the vertex term for the memory function, and thus influence both the short time and the long time dynamics of the system. With these equations obtained, we study the glassy dynamics of this thermal self-propelled particle system by investigating the Debye-Waller factor f q and relaxation time τ α as functions of the persistence time τ p of self-propulsion, the single particle effective temperature T eff as well as the number density ρ. Consequently, we find the critical density ρ c for given τ p shifts to larger values with increasing magnitude of propulsion force or effective temperature, in good accordance with previously reported simulation work. In addition, the theory facilitates us to study the critical effective temperature T for fixed ρ as well as its dependence on τ p . We find that T increases with τ p and in the limit τ p → 0, it approaches the value for a simple passive Brownian system as expected. Our theory also well recovers the results for passive systems and can be

  1. Spatial and mesoscopic fluctuations in glassy dynamics

    NASA Astrophysics Data System (ADS)

    Chamon, Claudio C.; Cugliandolo, Leticia F.

    2004-05-01

    One of the striking properties of a glassy system is that many material properties depend on its age, i.e., the time since the system entered its glassy phase. In this this talk we shall review some recent progress (work in collaboration with H. E. Castillo, P. Charbonneau, J. L. Iguain, M. P. Kennett, D. R. Reichman and M. Sellitto) in understanding local aging, through the study of local observable quantities, which reveal that there are spatial heterogeneities and fluctuations in the aging process of macroscopic systems. We show that a number of universal properties are shared by many non-equilibrium systems, both with and without quenched disorder, such as the 3D Edwards-Anderson model and some kinetically constrained non-interacting 2D and 3D spin models, for example. Similar scaling relations are found for mesoscopic sample-to-sample fluctuations of global quantities in small size systems. We discuss how the emergence of a symmetry in aging systems, time-reparametrization invariance, could be responsible for the observed universal behavior of the local and mesoscopic non-equilibrium fluctuations.

  2. Glassy behavior and dynamic tweed in defect-free multiferroics

    NASA Astrophysics Data System (ADS)

    Wang, Xiaofei; Salje, Ekhard K. H.; Sun, Jun; Ding, Xiangdong

    2018-01-01

    Multiferroics often show significant elastic fluctuations even when the transition is strongly stepwise. Molecular dynamics simulations of a generic toy model show the appearance of tweed nanostructures (cross hatched patterns) in the paraelastic phase just above the transition point. This tweed lowers the elastic modulus C12 when approaching the transition temperature. The spatial and temporal correlations of the tweed structure follow the Vogel-Fulcher relationship, and the Vogel-Fulcher temperature is slightly below the transition temperature Ttrans, preventing this glassy state to freeze completely. Spatial correlations of shear strain show that the size of tweed patches reaches about eight lattice spacings near Ttrans. Cross- and rod-shaped diffuse scattering, similar to that in relaxors, emerges around {hh0}* and {h00}* Bragg reflections. The viscosity of the sample increases dramatically at the transition point with a significant precursor increase in the tweed regime.

  3. Spinodals with Disorder: From Avalanches in Random Magnets to Glassy Dynamics

    NASA Astrophysics Data System (ADS)

    Nandi, Saroj Kumar; Biroli, Giulio; Tarjus, Gilles

    2016-04-01

    We revisit the phenomenon of spinodals in the presence of quenched disorder and develop a complete theory for it. We focus on the spinodal of an Ising model in a quenched random field (RFIM), which has applications in many areas from materials to social science. By working at zero temperature in the quasistatically driven RFIM, thermal fluctuations are eliminated and one can give a rigorous content to the notion of spinodal. We show that the latter is due to the depinning and the subsequent expansion of rare droplets. We work out the associated critical behavior, which, in any finite dimension, is very different from the mean-field one: the characteristic length diverges exponentially and the thermodynamic quantities display very mild nonanalyticities much like in a Griffith phenomenon. From the recently established connection between the spinodal of the RFIM and glassy dynamics, our results also allow us to conclusively assess the physical content and the status of the dynamical transition predicted by the mean-field theory of glass-forming liquids.

  4. Molecular dynamics and crystallization phenomenon of supercooled and glassy DNA and RNA nucleosides: β-adenosine, β-thymidine, and β-uridine

    NASA Astrophysics Data System (ADS)

    Adrjanowicz, K.; Wojnarowska, Z.; Grzybowska, K.; Hawelek, L.; Kaminski, K.; Paluch, M.; Kasprzycka, A.; Walczak, K.

    2011-11-01

    Nucleosides are chemical compounds that have an extremely important biological role; they can be found in all types of living organisms. They are crucial components from which DNA and RNA acids are built. In addition, nucleosides are key regulators of many physiological processes. In this paper, the molecular dynamics in the liquid and glassy state of three selected nucleosides, β-adenosine, β-thymidine, and β-uridine, was investigated by means of dielectric spectroscopy. Our results revealed multiple relaxation processes associated with different types of molecular motions. Besides the primary α relaxation, two secondary modes in the glassy states of examined compounds were identified. Crystallization progress monitored by dielectric spectroscopy and x-ray diffraction technique at isostructural relaxation conditions revealed that the examined nucleosides possess completely different tendencies to recrystallize from the liquid as well as the glassy state. We have also made an attempt to predict the time scale of molecular motion below the glass transition temperatures of the respective nucleosides to discuss their potential stability at room temperature over prolonged storage time. Finally, combination of molecular mobility studies with evaluation of thermodynamic parameters from calorimetric measurements allowed us to discuss the fundamental roles of both kinetic and thermodynamic factors in governing the physical stability of the glassy state.

  5. Hysteresis, reentrance, and glassy dynamics in systems of self-propelled rods

    NASA Astrophysics Data System (ADS)

    Kuan, Hui-Shun; Blackwell, Robert; Hough, Loren E.; Glaser, Matthew A.; Betterton, M. D.

    2015-12-01

    Nonequilibrium active matter made up of self-driven particles with short-range repulsive interactions is a useful minimal system to study active matter as the system exhibits collective motion and nonequilibrium order-disorder transitions. We studied high-aspect-ratio self-propelled rods over a wide range of packing fractions and driving to determine the nonequilibrium state diagram and dynamic properties. Flocking and nematic-laning states occupy much of the parameter space. In the flocking state, the average internal pressure is high and structural and mechanical relaxation times are long, suggesting that rods in flocks are in a translating glassy state despite overall flock motion. In contrast, the nematic-laning state shows fluidlike behavior. The flocking state occupies regions of the state diagram at both low and high packing fraction separated by nematic-laning at low driving and a history-dependent region at higher driving; the nematic-laning state transitions to the flocking state for both compression and expansion. We propose that the laning-flocking transitions are a type of glass transition that, in contrast to other glass-forming systems, can show fluidization as density increases. The fluid internal dynamics and ballistic transport of the nematic-laning state may promote collective dynamics of rod-shaped micro-organisms.

  6. Hysteresis, reentrance, and glassy dynamics in systems of self-propelled rods.

    PubMed

    Kuan, Hui-Shun; Blackwell, Robert; Hough, Loren E; Glaser, Matthew A; Betterton, M D

    2015-01-01

    Nonequilibrium active matter made up of self-driven particles with short-range repulsive interactions is a useful minimal system to study active matter as the system exhibits collective motion and nonequilibrium order-disorder transitions. We studied high-aspect-ratio self-propelled rods over a wide range of packing fractions and driving to determine the nonequilibrium state diagram and dynamic properties. Flocking and nematic-laning states occupy much of the parameter space. In the flocking state, the average internal pressure is high and structural and mechanical relaxation times are long, suggesting that rods in flocks are in a translating glassy state despite overall flock motion. In contrast, the nematic-laning state shows fluidlike behavior. The flocking state occupies regions of the state diagram at both low and high packing fraction separated by nematic-laning at low driving and a history-dependent region at higher driving; the nematic-laning state transitions to the flocking state for both compression and expansion. We propose that the laning-flocking transitions are a type of glass transition that, in contrast to other glass-forming systems, can show fluidization as density increases. The fluid internal dynamics and ballistic transport of the nematic-laning state may promote collective dynamics of rod-shaped micro-organisms.

  7. New Scenario of Dynamical Heterogeneity in Supercooled Liquid and Glassy States of 2D Monatomic System.

    PubMed

    Van Hoang, Vo; Teboul, Victor; Odagaki, Takashi

    2015-12-24

    Via analysis of spatiotemporal arrangements of atoms based on their dynamics in supercooled liquid and glassy states of a 2D monatomic system with a double-well Lennard-Jones-Gauss (LJG) interaction potential, we find a new scenario of dynamical heterogeneity. Atoms with the same or very close mobility have a tendency to aggregate into clusters. The number of atoms with high mobility (and size of their clusters) increases with decreasing temperature passing over a maximum before decreasing down to zero. Position of the peak moves toward a lower temperature if mobility of atoms in clusters is lower together with an enhancement of height of the peak. In contrast, the number of atoms with very low mobility or solidlike atoms (and size of their clusters) has a tendency to increase with decreasing temperature and then it suddenly increases in the vicinity of the glass transition temperature leading to the formation of a glassy state. A sudden increase in the number of strongly correlated solidlike atoms in the vicinity of a glass transition temperature (Tg) may be an origin of a drastical increase in viscosity of the glass-forming systems approaching the glass transition. In fact, we find that the diffusion coefficient decays exponentially with a fraction of solidlike atoms exhibiting a sudden decrease in the vicinity of the glass transition region.

  8. Chaotic dynamics in accelerator physics

    NASA Astrophysics Data System (ADS)

    Cary, J. R.

    1992-11-01

    Substantial progress was made in several areas of accelerator dynamics. We have completed a design of an FEL wiggler with adiabatic trapping and detrapping sections to develop an understanding of longitudinal adiabatic dynamics and to create efficiency enhancements for recirculating free-electron lasers. We developed a computer code for analyzing the critical KAM tori that binds the dynamic aperture in circular machines. Studies of modes that arise due to the interaction of coating beams with a narrow-spectrum impedance have begun. During this research educational and research ties with the accelerator community at large have been strengthened.

  9. Relationship between local structure and relaxation in out-of-equilibrium glassy systems

    DOE PAGES

    Schoenholz, Samuel S.; Cubuk, Ekin D.; Kaxiras, Efthimios; ...

    2016-12-27

    The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field calledmore » “softness,” a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. We first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.« less

  10. Relationship between local structure and relaxation in out-of-equilibrium glassy systems.

    PubMed

    Schoenholz, Samuel S; Cubuk, Ekin D; Kaxiras, Efthimios; Liu, Andrea J

    2017-01-10

    The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field called "softness," a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. To do this we first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.

  11. Preparation and Relaxation of Very Stable Glassy States of a Simulated Liquid

    NASA Astrophysics Data System (ADS)

    Jack, Robert L.; Hedges, Lester O.; Garrahan, Juan P.; Chandler, David

    2011-12-01

    We prepare metastable glassy states in a model glass former made of Lennard-Jones particles by sampling biased ensembles of trajectories with low dynamical activity. These trajectories form an inactive dynamical phase whose “fast” vibrational degrees of freedom are maintained at thermal equilibrium by contact with a heat bath, while the “slow” structural degrees of freedom are located in deep valleys of the energy landscape. We examine the relaxation to equilibrium and the vibrational properties of these metastable states. The glassy states we prepare by our trajectory sampling method are very stable to thermal fluctuations and also more mechanically rigid than low-temperature equilibrated configurations.

  12. Electronic structure and bonding of intergranular glassy films in polycrystalline Si3 N4 : Ab initio studies and classical molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Rulis, P.; Chen, J.; Ouyang, L.; Ching, W.-Y.; Su, X.; Garofalini, S. H.

    2005-06-01

    The electronic structure and bonding of a realistic model of an intergranular glassy film (IGF) was studied with multiple computational methods. The model has a Si-O-N glassy region sandwiched between crystalline basal planes of β-Si3N4 and contains a total of 798 atoms. It was constructed with periodic boundary conditions via classical molecular dynamics (MD) techniques using an accurate multibody atomic potential. The model was then further relaxed by the VASP (Vienna ab initio simulation package) program. It is shown that the VASP-relaxed structure reduces the total energy from the MD-relaxed structure by only 47.38eV , validating the accuracy of the multiatom potential used. The calculated electronic structure shows the IGF model to be an insulator with a sizable gap of almost 3eV . Quasidefectlike states can be identified near the band edges arising from the more strained Si-N and Si-O bonds at the interface. Calculation of the Mulliken effective charge and bond order values indicates that the bonds in the glassy region and at the interface can be enhanced and weakened by distortions in the bond length and bond angle. The states at the top of the valence band are derived mostly from the crystalline part of the Si-N bonding while the states at the bottom of the conduction band are dominated by the Si-O bonding in the glassy region. Calculation of the electrostatic potential across the interface shows an average band offset of about 1.5eV between the crystalline β-Si3N4 and the glassy Si-O-N region which could be related to the space charge model for IGF.

  13. Speculation and replication in temperature accelerated dynamics

    DOE PAGES

    Zamora, Richard J.; Perez, Danny; Voter, Arthur F.

    2018-02-12

    Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similarmore » to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.« less

  14. Speculation and replication in temperature accelerated dynamics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zamora, Richard J.; Perez, Danny; Voter, Arthur F.

    Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similarmore » to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.« less

  15. Tilt perception during dynamic linear acceleration.

    PubMed

    Seidman, S H; Telford, L; Paige, G D

    1998-04-01

    Head tilt is a rotation of the head relative to gravity, as exemplified by head roll or pitch from the natural upright orientation. Tilt stimulates both the otolith organs, owing to shifts in gravitational orientation, and the semicircular canals in response to head rotation, which in turn drive a variety of behavioral and perceptual responses. Studies of tilt perception typically have not adequately isolated otolith and canal inputs or their dynamic contributions. True tilt cannot readily dissociate otolith from canal influences. Alternatively, centrifugation generates centripetal accelerations that simulate tilt, but still entails a rotatory (canal) stimulus during important periods of the stimulus profiles. We reevaluated the perception of head tilt in humans, but limited the stimulus to linear forces alone, thus isolating the influence of otolith inputs. This was accomplished by employing a centrifugation technique with a variable-radius spinning sled. This allowed us to accelerate the sled to a constant angular velocity (128 degrees/s), with the subject centered, and then apply dynamic centripetal accelerations after all rotatory perceptions were extinguished. These stimuli were presented in the subjects' naso-occipital axis by translating the subjects 50 cm eccentrically either forward or backward. Centripetal accelerations were thus induced (0.25 g), which combined with gravity to yield a dynamically shifting gravitoinertial force simulating pitch-tilt, but without actually rotating the head. A magnitude-estimation task was employed to characterize the dynamic perception of pitch-tilt. Tilt perception responded sluggishly to linear acceleration, typically reaching a peak after 10-30 s. Tilt perception also displayed an adaptation phenomenon. Adaptation was manifested as a per-stimulus decline in perceived tilt during prolonged stimulation and a reversal aftereffect upon return to zero acceleration (i.e., recentering the subject). We conclude that otolith

  16. Fluorescence quenching studies of potential-dependent DNA reorientation dynamics at glassy carbon electrode surfaces.

    PubMed

    Li, Qin; Cui, Chenchen; Higgins, Daniel A; Li, Jun

    2012-09-05

    The potential-dependent reorientation dynamics of double-stranded DNA (ds-DNA) attached to planar glassy carbon electrode (GCE) surfaces were investigated. The orientation state of surface-bound ds-DNA was followed by monitoring the fluorescence from a 6-carboxyfluorescein (FAM6) fluorophore covalently linked to the distal end of the DNA. Positive potentials (i.e., +0.2 V vs open circuit potential, OCP) caused the ds-DNA to align parallel to the electrode surface, resulting in strong dipole-electrode quenching of FAM6 fluorescence. Switching of the GCE potential to negative values (i.e., -0.2 V vs OCP) caused the ds-DNA to reorient perpendicular to the electrode surface, with a concomitant increase in FAM6 fluorescence. In addition to the very fast (submilliseconds) dynamics of the initial reorientation process, slow (0.1-0.9 s) relaxation of FAM6 fluorescence to intermediate levels was also observed after potential switching. These dynamics have not been previously described in the literature. They are too slow to be explained by double layer charging, and chronoamperometry data showed no evidence of such effects. Both the amplitude and rate of the dynamics were found to depend upon buffer concentration, and ds-DNA length, demonstrating a dependence on the double layer field. The dynamics are concluded to arise from previously undetected complexities in the mechanism of potential-dependent ds-DNA reorientation. The possible origins of these dynamics are discussed. A better understanding of these dynamics will lead to improved models for potential-dependent ds-DNA reorientation at electrode surfaces and will facilitate the development of advanced electrochemical devices for detection of target DNAs.

  17. Disentangling the Role of Entanglement Density and Molecular Alignment in the Mechanical Response of Glassy Polymers

    NASA Astrophysics Data System (ADS)

    O'Connor, Thomas; Robbins, Mark

    Glassy polymers are a ubiquitous part of modern life, but much about their mechanical properties remains poorly understood. Since chains in glassy states are hindered from exploring their conformational entropy, they can't be understood with common entropic network models. Additionally, glassy states are highly sensitive to material history and nonequilibrium distributions of chain alignment and entanglement can be produced during material processing. Understanding how these far-from equilibrium states impact mechanical properties is analytically challenging but essential to optimizing processing methods. We use molecular dynamics simulations to study the yield and strain hardening of glassy polymers as separate functions of the degree of molecular alignment and inter-chain entanglement. We vary chain alignment and entanglement with three different preparation protocols that mimic common processing conditions in and out of solution. We compare our results to common mechanical models of amorphous polymers and assess their applicability to different experimental processing conditions. This research was performed within the Center for Materials in Extreme Dynamic Environments (CMEDE) under the Hopkins Extreme Materials Institute at Johns Hopkins University. Financial support was provided by Grant W911NF-12-2-0022.

  18. Pressure-induced transformations in computer simulations of glassy water.

    PubMed

    Chiu, Janet; Starr, Francis W; Giovambattista, Nicolas

    2013-11-14

    Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

  19. Pressure-induced transformations in computer simulations of glassy water

    NASA Astrophysics Data System (ADS)

    Chiu, Janet; Starr, Francis W.; Giovambattista, Nicolas

    2013-11-01

    Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

  20. Quasi-elastic neutron scattering studies of the slow dynamics of supercooled and glassy aspirin

    NASA Astrophysics Data System (ADS)

    Zhang, Yang; Tyagi, Madhusudan; Mamontov, Eugene; Chen, Sow-Hsin

    2012-02-01

    Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent β(Q) is independent of the wavevector transfer Q in the measured Q range and (ii) the structural relaxation time τ(Q) follows a power-law dependence on Q. Consequently, the Q-independent structural relaxation time τ0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of τ0 can be fitted with the mode-coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by Tokuyama in the measured temperature range. The calculated dynamic response function χT(Q, t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement langx2rang and the non-Gaussian parameter α2 extracted from the elastic scattering.

  1. Quasi-Elastic Neutron Scattering Studies of the Slow Dynamics of Supercooled and Glassy Aspirin

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Yang; Tyagi, M.; Mamontov, Eugene

    Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 K down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent (Q) is independent of the wave vector transfer Q in the measured Q-range, and (ii) the structuralmore » relaxation time (Q) follows a power law dependence on Q. Consequently, the Q-independent structural relaxation time 0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of 0 can be fitted with the mode coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by M. Tokuyama in the measured temperature range. The calculated dynamic response function T(Q,t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows a direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement x2 and non-Gaussian parameter 2 extracted from the elastic scattering.« less

  2. Rheological observation of glassy dynamics of dilute polymer solutions near the coil-stretch transition in elongational flows.

    PubMed

    Sridhar, T; Nguyen, D A; Prabhakar, R; Prakash, J Ravi

    2007-04-20

    It has long been conjectured that the macroscopic dynamics of dilute polymer solutions may exhibit a glasslike slowdown caused by ergodicity breaking, in the vicinity of the coil-stretch transition in elongational flows. We report experimental observations using a filament stretching rheometer that confirm the existence of such glassy states. It is observed that different time-dependent elongational strain-rate profiles lead to a pronounced history dependence and aging effects within a narrow range of strain rates. The results have a direct bearing on the analysis and design of processes employing dilute polymer solutions, such as ink-jet printing, surface coating, and turbulent-drag reduction.

  3. Dynamically Reconfigurable Systolic Array Accelerator

    NASA Technical Reports Server (NTRS)

    Dasu, Aravind; Barnes, Robert

    2012-01-01

    A polymorphic systolic array framework has been developed that works in conjunction with an embedded microprocessor on a field-programmable gate array (FPGA), which allows for dynamic and complimentary scaling of acceleration levels of two algorithms active concurrently on the FPGA. Use is made of systolic arrays and a hardware-software co-design to obtain an efficient multi-application acceleration system. The flexible and simple framework allows hosting of a broader range of algorithms, and is extendable to more complex applications in the area of aerospace embedded systems. FPGA chips can be responsive to realtime demands for changing applications needs, but only if the electronic fabric can respond fast enough. This systolic array framework allows for rapid partial and dynamic reconfiguration of the chip in response to the real-time needs of scalability, and adaptability of executables.

  4. The modern temperature-accelerated dynamics approach

    DOE PAGES

    Zamora, Richard J.; Uberuaga, Blas P.; Perez, Danny; ...

    2016-06-01

    Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate atomistic systems in which the metastable state-to-state evolution is slow compared with thermal vibrations. Temperature-accelerated dynamics (TAD) is a particularly efficient AMD procedure in which the predicted evolution is hastened by elevating the temperature of the system and then recovering the correct state-to-state dynamics at the temperature of interest. TAD has been used to study various materials applications, often revealing surprising behavior beyond the reach of direct MD. This success has inspired several algorithmic performance enhancements, as well as the analysis of its mathematical framework. Recently, thesemore » enhancements have leveraged parallel programming techniques to enhance both the spatial and temporal scaling of the traditional approach. Here, we review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD.« less

  5. Beam dynamics simulation of a double pass proton linear accelerator

    DOE PAGES

    Hwang, Kilean; Qiang, Ji

    2017-04-03

    A recirculating superconducting linear accelerator with the advantage of both straight and circular accelerator has been demonstrated with relativistic electron beams. The acceleration concept of a recirculating proton beam was recently proposed and is currently under study. In order to further support the concept, the beam dynamics study on a recirculating proton linear accelerator has to be carried out. In this paper, we study the feasibility of a two-pass recirculating proton linear accelerator through the direct numerical beam dynamics design optimization and the start-to-end simulation. This study shows that the two-pass simultaneous focusing without particle losses is attainable including fullymore » 3D space-charge effects through the entire accelerator system.« less

  6. Ultra-smooth glassy graphene thin films for flexible transparent circuits

    PubMed Central

    Dai, Xiao; Wu, Jiang; Qian, Zhicheng; Wang, Haiyan; Jian, Jie; Cao, Yingjie; Rummeli, Mark H.; Yi, Qinghua; Liu, Huiyun; Zou, Guifu

    2016-01-01

    Large-area graphene thin films are prized in flexible and transparent devices. We report on a type of glassy graphene that is in an intermediate state between glassy carbon and graphene and that has high crystallinity but curly lattice planes. A polymer-assisted approach is introduced to grow an ultra-smooth (roughness, <0.7 nm) glassy graphene thin film at the inch scale. Owing to the advantages inherited by the glassy graphene thin film from graphene and glassy carbon, the glassy graphene thin film exhibits conductivity, transparency, and flexibility comparable to those of graphene, as well as glassy carbon–like mechanical and chemical stability. Moreover, glassy graphene–based circuits are fabricated using a laser direct writing approach. The circuits are transferred to flexible substrates and are shown to perform reliably. The glassy graphene thin film should stimulate the application of flexible transparent conductive materials in integrated circuits. PMID:28138535

  7. Revealing Hidden Structural Order Controlling Both Fast and Slow Glassy Dynamics in Supercooled Liquids

    NASA Astrophysics Data System (ADS)

    Tong, Hua; Tanaka, Hajime

    2018-01-01

    The dynamics of a supercooled liquid near the glass transition is characterized by two-step relaxation, fast β and slow α relaxations. Because of the apparently disordered nature of glassy structures, there have been long debates over whether the origin of drastic slowing-down of the α relaxation accompanied by heterogeneous dynamics is thermodynamic or dynamic. Furthermore, it has been elusive whether there is any deep connection between fast β and slow α modes. To settle these issues, here we introduce a set of new structural order parameters characterizing sterically favored structures with high local packing capability, and then access structure-dynamics correlation by a novel nonlocal approach. We find that the particle mobility is under control of the static order parameter field. The fast β process is controlled by the instantaneous order parameter field locally, resulting in short-time particle-scale dynamics. Then the mobility field progressively develops with time t , following the initial order parameter field from disorder to more ordered regions. As is well known, the heterogeneity in the mobility field (dynamic heterogeneity) is maximized with a characteristic length ξ4, when t reaches the relaxation time τα. We discover that this mobility pattern can be predicted solely by a spatial coarse graining of the initial order parameter field at t =0 over a length ξ without any dynamical information. Furthermore, we find a relation ξ ˜ξ4, indicating that the static length ξ grows coherently with the dynamic one ξ4 upon cooling. This further suggests an intrinsic link between τα and ξ : the growth of the static length ξ is the origin of dynamical slowing-down. These we confirm for the first time in binary glass formers both in two and three spatial dimensions. Thus, a static structure has two intrinsic characteristic lengths, particle size and ξ , which control dynamics in local and nonlocal manners, resulting in the emergence of the two

  8. GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Spellings, Matthew; Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109; Marson, Ryan L.

    Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks–Chandler–Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method ismore » a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.« less

  9. Topological structure and mechanics of glassy polymer networks.

    PubMed

    Elder, Robert M; Sirk, Timothy W

    2017-11-22

    The influence of chain-level network architecture (i.e., topology) on mechanics was explored for unentangled polymer networks using a blend of coarse-grained molecular simulations and graph-theoretic concepts. A simple extension of the Watts-Strogatz model is proposed to control the graph properties of the network such that the corresponding physical properties can be studied with simulations. The architecture of polymer networks assembled with a dynamic curing approach were compared with the extended Watts-Strogatz model, and found to agree surprisingly well. The final cured structures of the dynamically-assembled networks were nearly an intermediate between lattice and random connections due to restrictions imposed by the finite length of the chains. Further, the uni-axial stress response, character of the bond breaking, and non-affine displacements of fully-cured glassy networks were analyzed as a function of the degree of disorder in the network architecture. It is shown that the architecture strongly affects the network stability, flow stress, onset of bond breaking, and ultimate stress while leaving the modulus and yield point nearly unchanged. The results show that internal restrictions imposed by the network architecture alter the chain-level response through changes to the crosslink dynamics in the flow regime and through the degree of coordinated chain failure at the ultimate stress. The properties considered here are shown to be sensitive to even incremental changes to the architecture and, therefore, the overall network architecture, beyond simple defects, is predicted to be a meaningful physical parameter in the mechanics of glassy polymer networks.

  10. Understanding soft glassy materials using an energy landscape approach

    NASA Astrophysics Data System (ADS)

    Hwang, Hyun Joo; Riggleman, Robert A.; Crocker, John C.

    2016-09-01

    Many seemingly different soft materials--such as soap foams, mayonnaise, toothpaste and living cells--display strikingly similar viscoelastic behaviour. A fundamental physical understanding of such soft glassy rheology and how it can manifest in such diverse materials, however, remains unknown. Here, by using a model soap foam consisting of compressible spherical bubbles, whose sizes slowly evolve and whose collective motion is simply dictated by energy minimization, we study the foam's dynamics as it corresponds to downhill motion on an energy landscape function spanning a high-dimensional configuration space. We find that these downhill paths, when viewed in this configuration space, are, surprisingly, fractal. The complex behaviour of our model, including power-law rheology and non-diffusive bubble motion and avalanches, stems directly from the fractal dimension and energy function of these paths. Our results suggest that ubiquitous soft glassy rheology may be a consequence of emergent fractal geometry in the energy landscapes of many complex fluids.

  11. Dynamic Monte Carlo simulations of radiatively accelerated GRB fireballs

    NASA Astrophysics Data System (ADS)

    Chhotray, Atul; Lazzati, Davide

    2018-05-01

    We present a novel Dynamic Monte Carlo code (DynaMo code) that self-consistently simulates the Compton-scattering-driven dynamic evolution of a plasma. We use the DynaMo code to investigate the time-dependent expansion and acceleration of dissipationless gamma-ray burst fireballs by varying their initial opacities and baryonic content. We study the opacity and energy density evolution of an initially optically thick, radiation-dominated fireball across its entire phase space - in particular during the Rph < Rsat regime. Our results reveal new phases of fireball evolution: a transition phase with a radial extent of several orders of magnitude - the fireball transitions from Γ ∝ R to Γ ∝ R0, a post-photospheric acceleration phase - where fireballs accelerate beyond the photosphere and a Thomson-dominated acceleration phase - characterized by slow acceleration of optically thick, matter-dominated fireballs due to Thomson scattering. We quantify the new phases by providing analytical expressions of Lorentz factor evolution, which will be useful for deriving jet parameters.

  12. Constitutive modeling of glassy shape memory polymers

    NASA Astrophysics Data System (ADS)

    Khanolkar, Mahesh

    The aim of this research is to develop constitutive models for non-linear materials. Here, issues related for developing constitutive model for glassy shape memory polymers are addressed in detail. Shape memory polymers are novel material that can be easily formed into complex shapes, retaining memory of their original shape even after undergoing large deformations. The temporary shape is stable and return to the original shape is triggered by a suitable mechanism such heating the polymer above a transition temperature. Glassy shape memory polymers are called glassy because the temporary shape is fixed by the formation of a glassy solid, while return to the original shape is due to the melting of this glassy phase. The constitutive model has been developed to capture the thermo-mechanical behavior of glassy shape memory polymers using elements of nonlinear mechanics and polymer physics. The key feature of this framework is that a body can exist stress free in numerous natural configurations, the underlying natural configuration of the body changing during the process, with the response of the body being elastic from these evolving natural configurations. The aim of this research is to formulate a constitutive model for glassy shape memory polymers (GSMP) which takes in to account the fact that the stress-strain response depends on thermal expansion of polymers. The model developed is for the original amorphous phase, the temporary glassy phase and transition between these phases. The glass transition process has been modeled using a framework that was developed recently for studying crystallization in polymers and is based on the theory of multiple natural configurations. Using the same frame work, the melting of the glassy phase to capture the return of the polymer to its original shape is also modeled. The effect of nanoreinforcement on the response of shape memory polymers (GSMP) is studied and a model is developed. In addition to modeling and solving boundary

  13. Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gao, N.; Yang, L.; Gao, F.

    2017-02-27

    A self-adaptive accelerated molecular dynamics method is developed to model infrequent atomic- scale events, especially those events that occur on a rugged free-energy surface. Key in the new development is the use of the total displacement of the system at a given temperature to construct a boost-potential, which is slowly increased to accelerate the dynamics. The temperature is slowly increased to accelerate the dynamics. By allowing the system to evolve from one steady-state con guration to another by overcoming the transition state, this self-evolving approach makes it possible to explore the coupled motion of species that migrate on vastly differentmore » time scales. The migrations of single vacancy (V) and small He-V clusters, and the growth of nano-sized He-V clusters in Fe for times in the order of seconds are studied by this new method. An interstitial- assisted mechanism is rst explored for the migration of a helium-rich He-V cluster, while a new two-component Ostwald ripening mechanism is suggested for He-V cluster growth.« less

  14. Shock-wave studies of anomalous compressibility of glassy carbon

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Molodets, A. M., E-mail: molodets@icp.ac.ru; Golyshev, A. A.; Savinykh, A. S.

    2016-02-15

    The physico-mechanical properties of amorphous glassy carbon are investigated under shock compression up to 10 GPa. Experiments are carried out on the continuous recording of the mass velocity of compression pulses propagating in glassy carbon samples with initial densities of 1.502(5) g/cm{sup 3} and 1.55(2) g/cm{sup 3}. It is shown that, in both cases, a compression wave in glassy carbon contains a leading precursor with amplitude of 0.135(5) GPa. It is established that, in the range of pressures up to 2 GPa, a shock discontinuity in glassy carbon is transformed into a broadened compression wave, and shock waves are formedmore » in the release wave, which generally means the anomalous compressibility of the material in both the compression and release waves. It is shown that, at pressure higher than 3 GPa, anomalous behavior turns into normal behavior, accompanied by the formation of a shock compression wave. In the investigated area of pressure, possible structural changes in glassy carbon under shock compression have a reversible character. A physico-mechanical model of glassy carbon is proposed that involves the equation of state and a constitutive relation for Poisson’s ratio and allows the numerical simulation of physico-mechanical and thermophysical properties of glassy carbon of different densities in the region of its anomalous compressibility.« less

  15. Graphene Reinforced Glassy Carbon (GRGC) Beam Windows

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Renomeron, Lynda L.

    Secondary particle beams require beam windows that isolate the target (usually in air) from the primary particle beam vacuum. Advanced beam window solutions are needed that can withstand anticipated increases in beam power and intensity that will result in higher thermal shock on the window and increased oxidative erosion rates on the air-side caused by increased temperatures. Carbon-based windows, in particular, glassy carbon windows are of interest to minimize interaction with the beam. The attractive properties of glassy carbon are: 1. Low atomic number 2. Low thermal expansion 3. High strength and low Young's modulus 4. Low gas permeability andmore » low outgassing for ultrahigh vacuum use The one liability of glassy carbon is its low thermal conductivity, nominally 5 W/mK, which will exacerbate temperature rise, oxidation, and thermal shock concerns as beam powers increase. TA&T proposes the development of graphene reinforced glassy carbon (GRGC) composites to increase the thermal conductivity and address this Achilles heel of glassy carbon. Graphene as a reinforcing phase has shown the capability to increase the thermal conductivity of the matrix material by up to two orders of magnitude. For beam windows this would substantially increase heat spreading away from the beam zone of the window and improve thermal shock resistance, and reduce maximum temperature and air-side oxidation of the window. Increased thermal conductivity would also improve the effectiveness of edge-cooling schemes to minimize temperature increase. In the Phase I effort, graphene oxide (GO) particles were dispersed into glassy carbon precursor at different content levels and cast into solid shapes. The goal was to determine the effect of graphene concentration on the mechanical properties (flexure strength), and thermal (thermal conductivity). The Phase I results indicated that addition of graphene did have a significant effect on thermal conductivity; however the microstructural

  16. Elastic properties of aspirin in its crystalline and glassy phases studied by micro-Brillouin scattering

    NASA Astrophysics Data System (ADS)

    Ko, Jae-Hyeon; Lee, Kwang-Sei; Ike, Yuji; Kojima, Seiji

    2008-11-01

    The acoustic waves propagating along the direction perpendicular to the (1 0 0) cleavage plane of aspirin crystal were investigated using micro-Brillouin spectroscopy from which C11, C55 and C66 were obtained. The temperature dependence of the longitudinal acoustic waves could be explained by normal anharmonic lattice models, while the transverse acoustic waves showed an abnormal increase in the hypersonic attenuation at low temperatures indicating their coupling to local remnant dynamics. The sound velocity as well as the attenuation of the longitudinal acoustic waves of glassy aspirin showed a substantial change at ˜235 K confirming a transition from glassy to supercooled liquid state in vitreous aspirin.

  17. Several routes to the glassy states in the one component soft core system: revisited by molecular dynamics.

    PubMed

    Habasaki, Junko; Ueda, Akira

    2011-02-28

    Molecular dynamics simulations have been performed to study the glass transition for the soft core system with a pair potential φ(n)(r) = ε(σ∕r)(n) of n = 12. Using the compressibility factor, PV/Nk(B)T=P̃(ρ*), its phase diagram can be represented as a function of a reduced density, ρ∗ = ρ(ε∕k(B)T)(3∕n), where ρ = Nσ(3)∕V. In the present work, NVE relaxations to the glassy or crystalline states starting from the unstable states in the phase diagram have been revisited in details and compared with other processes. Relaxation processes can be characterized by the time dependence of the dynamical compressibility factor (PV/Nk(B)T)(t) (≡g(ρ(t)*)) on the phase diagram. In some cases, g(ρ(t)*) reached a crystal branch in the phase diagram; however, metastable states are found in many cases. With connecting points for the metastable states in the phase diagram, we can define a glass branch where the dynamics of particles are almost frozen. The structures observed there have common properties characterized as glasses. Although overlaps of glass forming process and nanocrystallization process are observed in some cases, these behaviors are distinguishable to each other by the characteristics of structures. There are several routes to the glass branch and we suggest that all of them are the glass transition.

  18. An adaptive cryptographic accelerator for network storage security on dynamically reconfigurable platform

    NASA Astrophysics Data System (ADS)

    Tang, Li; Liu, Jing-Ning; Feng, Dan; Tong, Wei

    2008-12-01

    Existing security solutions in network storage environment perform poorly because cryptographic operations (encryption and decryption) implemented in software can dramatically reduce system performance. In this paper we propose a cryptographic hardware accelerator on dynamically reconfigurable platform for the security of high performance network storage system. We employ a dynamic reconfigurable platform based on a FPGA to implement a PowerPCbased embedded system, which executes cryptographic algorithms. To reduce the reconfiguration latency, we apply prefetch scheduling. Moreover, the processing elements could be dynamically configured to support different cryptographic algorithms according to the request received by the accelerator. In the experiment, we have implemented AES (Rijndael) and 3DES cryptographic algorithms in the reconfigurable accelerator. Our proposed reconfigurable cryptographic accelerator could dramatically increase the performance comparing with the traditional software-based network storage systems.

  19. Short-Time Glassy Dynamics in Viscous Protein Solutions with Competing Interactions

    DOE PAGES

    Godfrin, P. Douglas; Hudson, Steven; Hong, Kunlun; ...

    2015-11-24

    Although there have been numerous investigations of the glass transition for colloidal dispersions with only a short-ranged attraction, less is understood for systems interacting with a long-ranged repulsion in addition to this attraction, which is ubiquitous in aqueous protein solutions at low ionic strength. Highly puri ed concentrated lysozyme solutions are used as a model system and investigated over a large range of protein concentrations at very low ionic strength. Newtonian liquid behavior is observed at all concentrations, even up to 480 mg/mL, where the zero shear viscosity increases by more than three orders of magnitude with increasing concentration. Remarkably,more » despite this macroscopic liquid-like behavior, the measurements of the dynamics in the short-time limit shows features typical of glassy colloidal systems. Investigation of the inter-protein structure indicates that the reduced short-time mobility of the protein is caused by localized regions of high density within a heterogeneous density distribution. This structural heterogeneity occurs on intermediate range length scale, driven by the competing potential features, and is distinct from commonly studied colloidal gel systems in which a heterogeneous density distribution tends to extend to the whole system. The presence of long-ranged repulsion also allows for more mobility over large length and long time scales resulting in the macroscopic relaxation of the structure. The experimental results provide evidence for the need to explicitly include intermediate range order in theories for the macroscopic properties of protein solutions interacting via competing potential features.« less

  20. Dynamic actuation of glassy polymersomes through isomerization of a single azobenzene unit at the block copolymer interface

    NASA Astrophysics Data System (ADS)

    Molla, Mijanur Rahaman; Rangadurai, Poornima; Antony, Lucas; Swaminathan, Subramani; de Pablo, Juan J.; Thayumanavan, S.

    2018-06-01

    Nature has engineered exquisitely responsive systems where molecular-scale information is transferred across an interface and propagated over long length scales. Such systems rely on multiple interacting, signalling and adaptable molecular and supramolecular networks that are built on dynamic, non-equilibrium structures. Comparable synthetic systems are still in their infancy. Here, we demonstrate that the light-induced actuation of a molecularly thin interfacial layer, assembled from a hydrophilic- azobenzene -hydrophobic diblock copolymer, can result in a reversible, long-lived perturbation of a robust glassy membrane across a range of over 500 chemical bonds. We show that the out-of-equilibrium actuation is caused by the photochemical trans-cis isomerization of the azo group, a single chemical functionality, in the middle of the interfacial layer. The principles proposed here are implemented in water-dispersed nanocapsules, and have implications for on-demand release of embedded cargo molecules.

  1. Calculation of structural dynamic forces and stresses using mode acceleration

    NASA Technical Reports Server (NTRS)

    Blelloch, Paul

    1989-01-01

    While the standard mode acceleration formulation in structural dynamics has often been interpreted to suggest that the reason for improved convergence obtainable is that the dynamic correction factor is divided by the modal frequencies-squared, an alternative formulation is presented which clearly indicates that the only difference between mode acceleration and mode displacement data recovery is the addition of a static correction term. Attention is given to the advantages in numerical implementation associated with this alternative, as well as to an illustrative example.

  2. Asymmetric acceleration/deceleration dynamics in heart rate variability

    NASA Astrophysics Data System (ADS)

    Alvarez-Ramirez, J.; Echeverria, J. C.; Meraz, M.; Rodriguez, E.

    2017-08-01

    The heart rate variability (HRV) is an important physiological signal used either to assess the risk of cardiac death or to model the cardiovascular regulatory dynamics. Asymmetries in HRV data have been observed using 2D Poincare plots, which have been linked to a non-equilibrium operation of the cardiac autonomic system. This work further explores the presence of asymmetries but in the serial correlations of the dynamics of HRV data. To this end, detrended fluctuation analysis (DFA) was used to estimate the Hurst exponent both when the heart rate is accelerating and when it is decelerating. The analysis is conducted using data collected from subjects under normal sinus rhythm (NSR), congestive heart failure (CHF) and atrial fibrillation (AF) . For the NSR cases, it was found that correlations are stronger (p < 0 . 05) when the heart rate is accelerating than when it is decelerating over different scales in the range 20-40 beats. In contrast, the opposite behavior was detected for the CHF and AF patients. Possible links between asymmetric correlations in the dynamics and the mechanisms controlling the operation of the heart rate are discussed, as well as their implications for modeling the cardiovascular regulatory dynamics.

  3. Water clustering in glassy polymers.

    PubMed

    Davis, Eric M; Elabd, Yossef A

    2013-09-12

    In this study, water solubility and water clustering in several glassy polymers, including poly(methyl methacrylate) (PMMA), poly(styrene) (PS), and poly(vinylpyrrolidone) (PVP), were measured using both quartz spring microbalance (QSM) and Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy. Specifically, QSM was used to determine water solubility, while FTIR-ATR spectroscopy provided a direct, molecular-level measurement of water clustering. The Flory-Huggins theory was employed to obtain a measure of water-polymer interaction and water solubility, through both prediction and regression, where the theory failed to predict water solubility in both PMMA and PVP. Furthermore, a comparison of water clustering between direct FTIR-ATR spectroscopy measurements and predictions from the Zimm-Lundberg clustering analysis produced contradictory results. The failure of the Flory-Huggins theory and Zimm-Lundberg clustering analysis to describe water solubility and water clustering, respectively, in these glassy polymers is in part due to the equilibrium constraints under which these models are derived in contrast to the nonequilibrium state of glassy polymers. Additionally, FTIR-ATR spectroscopy results were compared to temperature-dependent diffusivity data, where a correlation between the activation energy for diffusion and the measured water clustering was observed.

  4. Molecular dynamics in supercooled liquid and glassy states of antibiotics: azithromycin, clarithromycin and roxithromycin studied by dielectric spectroscopy. Advantages given by the amorphous state.

    PubMed

    Adrjanowicz, K; Zakowiecki, D; Kaminski, K; Hawelek, L; Grzybowska, K; Tarnacka, M; Paluch, M; Cal, K

    2012-06-04

    Antibiotics are chemical compounds of extremely important medical role. Their history can be traced back more than one hundred years. Despite the passing time and significant progress made in pharmacy and medicine, treatment of many bacterial infections without antibiotics would be completely impossible. This makes them particularly unique substances and explains the unflagging popularity of antibiotics within the medical community. Herein, using dielectric spectroscopy we have studied the molecular mobility in the supercooled liquid and glassy states of three well-known antibiotic agents: azithromycin, clarithromycin and roxithromycin. Dielectric studies revealed a number of relaxation processes of different molecular origin. Besides the primary α-relaxation, observed above the respective glass transition temperatures of antibiotics, two secondary relaxations in the glassy state were identified. Interestingly, the fragility index as well as activation energies of the secondary processes turned out to be practically the same for all three compounds, indicating probably much the same molecular dynamics. Long-term stability of amorphous antibiotics at room temperature was confirmed by X-ray diffraction technique, and calorimetric studies were performed to evaluate the basic thermodynamic parameters. Finally, we have also checked the experimental solubility advantages given by the amorphous form of the examined antibiotics.

  5. Cooperative strings and glassy interfaces

    PubMed Central

    Salez, Thomas; Salez, Justin; Dalnoki-Veress, Kari; Raphaël, Elie; Forrest, James A.

    2015-01-01

    We introduce a minimal theory of glass formation based on the ideas of molecular crowding and resultant string-like cooperative rearrangement, and address the effects of free interfaces. In the bulk case, we obtain a scaling expression for the number of particles taking part in cooperative strings, and we recover the Adam–Gibbs description of glassy dynamics. Then, by including thermal dilatation, the Vogel–Fulcher–Tammann relation is derived. Moreover, the random and string-like characters of the cooperative rearrangement allow us to predict a temperature-dependent expression for the cooperative length ξ of bulk relaxation. Finally, we explore the influence of sample boundaries when the system size becomes comparable to ξ. The theory is in agreement with measurements of the glass-transition temperature of thin polymer films, and allows quantification of the temperature-dependent thickness hm of the interfacial mobile layer. PMID:26100908

  6. Crystallization of the glassy grain boundary phase in silicon nitride ceramics

    NASA Technical Reports Server (NTRS)

    Drummond, Charles H., III

    1991-01-01

    The role was studied of the intergranular glassy phase in silicon nitride as-processed with yttria as a sintering aid. The microstructure, crystallization, and viscosity of the glassy phase were areas studied. Crystallization of the intergranular glassy phase to more refractory crystalline phases should improve the high temperature mechanical properties of the silicon nitride. The addition of a nucleating agent will increase the rate of crystallization. The measurement of the viscosity of the glassy phase will permit the estimation of the high temperature deformation of the silicon nitride.

  7. Reaching extended length-scales with accelerated dynamics

    NASA Astrophysics Data System (ADS)

    Hubartt, Bradley; Shim, Yunsic; Amar, Jacques

    2012-02-01

    While temperature-accelerated dynamics (TAD) has been quite successful in extending the time-scales for non-equilibrium simulations of small systems, the computational time increases rapidly with system size. One possible solution to this problem, which we refer to as parTAD^1 is to use spatial decomposition combined with our previously developed semi-rigorous synchronous sublattice algorithm^2. However, while such an approach leads to significantly better scaling as a function of system-size, it also artificially limits the size of activated events and is not completely rigorous. Here we discuss progress we have made in developing an alternative approach in which localized saddle-point searches are combined with parallel GPU-based molecular dynamics in order to improve the scaling behavior. By using this method, along with the use of an adaptive method to determine the optimal high-temperature^3, we have been able to significantly increase the range of time- and length-scales over which accelerated dynamics simulations may be carried out. [1] Y. Shim et al, Phys. Rev. B 76, 205439 (2007); ibid, Phys. Rev. Lett. 101, 116101 (2008). [2] Y. Shim and J.G. Amar, Phys. Rev. B 71, 125432 (2005). [3] Y. Shim and J.G. Amar, J. Chem. Phys. 134, 054127 (2011).

  8. New model system in radiation cryochemistry:. hyperquenched glassy water

    NASA Astrophysics Data System (ADS)

    Bednarek, Janusz; Plonka, Andrzej; Hallbrucker, Andreas; Mayer, Erwin

    1999-08-01

    Radicals generated by high-energy irradiation of liquid water, short-lived at ambient temperature, can be studied at cryogenic temperatures after irradiating water and dilute aqueous solutions in their glassy states which can be obtained by so-called hyperquenching of the liquids at cooling rates of ˜10 6-10 7 K s -1. In the glassy states of hyperquenched dilute aqueous solutions there is no problem with phase separation and radiolysis of glassy water is quite distinct from radiolysis of polycrystalline ice obtained from liquid water on slow-cooling in liquid nitrogen.

  9. Reaching extended length-scales with temperature-accelerated dynamics

    NASA Astrophysics Data System (ADS)

    Amar, Jacques G.; Shim, Yunsic

    2013-03-01

    In temperature-accelerated dynamics (TAD) a high-temperature molecular dynamics (MD) simulation is used to accelerate the search for the next low-temperature activated event. While TAD has been quite successful in extending the time-scales of simulations of non-equilibrium processes, due to the fact that the computational work scales approximately as the cube of the number of atoms, until recently only simulations of relatively small systems have been carried out. Recently, we have shown that by combining spatial decomposition with our synchronous sublattice algorithm, significantly improved scaling is possible. However, in this approach the size of activated events is limited by the processor size while the dynamics is not exact. Here we discuss progress in developing an alternate approach in which high-temperature parallel MD along with localized saddle-point (LSAD) calculations, are used to carry out TAD simulations without restricting the size of activated events while keeping the dynamics ``exact'' within the context of harmonic transition-state theory. In tests of our LSAD method applied to Ag/Ag(100) annealing and Cu/Cu(100) growth simulations we find significantly improved scaling of TAD, while maintaining a negligibly small error in the energy barriers. Supported by NSF DMR-0907399.

  10. Plastic flow modeling in glassy polymers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Clements, Brad

    2010-12-13

    Glassy amorphous and semi-crystalline polymers exhibit strong rate, temperature, and pressure dependent polymeric yield. As a rule of thumb, in uniaxial compression experiments the yield stress increases with the loading rate and applied pressure, and decreases as the temperature increases. Moreover, by varying the loading state itself complex yield behavior can be observed. One example that illustrates this complexity is that most polymers in their glassy regimes (i.e., when the temperature is below their characteristic glass transition temperature) exhibit very pronounced yield in their uniaxial stress stress-strain response but very nebulous yield in their uniaxial strain response. In uniaxial compression,more » a prototypical glassy-polymer stress-strain curve has a stress plateau, often followed by softening, and upon further straining, a hardening response. Uniaxial compression experiments of this type are typically done from rates of 10{sup -5} s{sup -1} up to about 1 s{sup -1}. At still higher rates, say at several thousands per second as determined from Split Hopkinson Pressure Bar experiments, the yield can again be measured and is consistent with the above rule of thumb. One might expect that that these two sets of experiments should allow for a successful extrapolation to yet higher rates. A standard means to probe high rates (on the order of 105-107 S-I) is to use a uniaxial strain plate impact experiment. It is well known that in plate impact experiments on metals that the yield stress is manifested in a well-defined Hugoniot Elastic Limit (HEL). In contrast however, when plate impact experiments are done on glassy polymers, the HEL is arguably not observed, let alone observed at the stress estimated by extrapolating from the lower strain rate experiments. One might argue that polymer yield is still active but somehow masked by the experiment. After reviewing relevant experiments, we attempt to address this issue. We begin by first presenting our

  11. Estimation of Attitude and External Acceleration Using Inertial Sensor Measurement During Various Dynamic Conditions

    PubMed Central

    Lee, Jung Keun; Park, Edward J.; Robinovitch, Stephen N.

    2012-01-01

    This paper proposes a Kalman filter-based attitude (i.e., roll and pitch) estimation algorithm using an inertial sensor composed of a triaxial accelerometer and a triaxial gyroscope. In particular, the proposed algorithm has been developed for accurate attitude estimation during dynamic conditions, in which external acceleration is present. Although external acceleration is the main source of the attitude estimation error and despite the need for its accurate estimation in many applications, this problem that can be critical for the attitude estimation has not been addressed explicitly in the literature. Accordingly, this paper addresses the combined estimation problem of the attitude and external acceleration. Experimental tests were conducted to verify the performance of the proposed algorithm in various dynamic condition settings and to provide further insight into the variations in the estimation accuracy. Furthermore, two different approaches for dealing with the estimation problem during dynamic conditions were compared, i.e., threshold-based switching approach versus acceleration model-based approach. Based on an external acceleration model, the proposed algorithm was capable of estimating accurate attitudes and external accelerations for short accelerated periods, showing its high effectiveness during short-term fast dynamic conditions. Contrariwise, when the testing condition involved prolonged high external accelerations, the proposed algorithm exhibited gradually increasing errors. However, as soon as the condition returned to static or quasi-static conditions, the algorithm was able to stabilize the estimation error, regaining its high estimation accuracy. PMID:22977288

  12. Glassiness versus Order in Densely Frustrated Josephson Arrays

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gupta, P.; Teitel, S.; Gingras, M.J.

    1998-01-01

    We carry out extensive Monte Carlo simulations of the Coulomb gas dual to the uniformly frustrated two-dimensional XY model, for a sequence of frustrations f converging to the irrational (3{minus}{radical}(5))/ 2. We find in these systems a sharp first order equilibrium phase transition to an ordered vortex structure at a T{sub c} which varies only slightly with f . This ordered vortex structure remains, in general, phase incoherent until a lower vortex pinning transition T{sub p}(f) that varies with f. We argue that the glassy behaviors reported for this model in earlier simulations are dynamic effects. {copyright} {ital 1997} {italmore » The American Physical Society}« less

  13. Gaussian Accelerated Molecular Dynamics in NAMD

    PubMed Central

    2016-01-01

    Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced sampling technique that provides efficient free energy calculations of biomolecules. Like the previous accelerated molecular dynamics (aMD), GaMD allows for “unconstrained” enhanced sampling without the need to set predefined collective variables and so is useful for studying complex biomolecular conformational changes such as protein folding and ligand binding. Furthermore, because the boost potential is constructed using a harmonic function that follows Gaussian distribution in GaMD, cumulant expansion to the second order can be applied to recover the original free energy profiles of proteins and other large biomolecules, which solves a long-standing energetic reweighting problem of the previous aMD method. Taken together, GaMD offers major advantages for both unconstrained enhanced sampling and free energy calculations of large biomolecules. Here, we have implemented GaMD in the NAMD package on top of the existing aMD feature and validated it on three model systems: alanine dipeptide, the chignolin fast-folding protein, and the M3 muscarinic G protein-coupled receptor (GPCR). For alanine dipeptide, while conventional molecular dynamics (cMD) simulations performed for 30 ns are poorly converged, GaMD simulations of the same length yield free energy profiles that agree quantitatively with those of 1000 ns cMD simulation. Further GaMD simulations have captured folding of the chignolin and binding of the acetylcholine (ACh) endogenous agonist to the M3 muscarinic receptor. The reweighted free energy profiles are used to characterize the protein folding and ligand binding pathways quantitatively. GaMD implemented in the scalable NAMD is widely applicable to enhanced sampling and free energy calculations of large biomolecules. PMID:28034310

  14. Gaussian Accelerated Molecular Dynamics in NAMD.

    PubMed

    Pang, Yui Tik; Miao, Yinglong; Wang, Yi; McCammon, J Andrew

    2017-01-10

    Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced sampling technique that provides efficient free energy calculations of biomolecules. Like the previous accelerated molecular dynamics (aMD), GaMD allows for "unconstrained" enhanced sampling without the need to set predefined collective variables and so is useful for studying complex biomolecular conformational changes such as protein folding and ligand binding. Furthermore, because the boost potential is constructed using a harmonic function that follows Gaussian distribution in GaMD, cumulant expansion to the second order can be applied to recover the original free energy profiles of proteins and other large biomolecules, which solves a long-standing energetic reweighting problem of the previous aMD method. Taken together, GaMD offers major advantages for both unconstrained enhanced sampling and free energy calculations of large biomolecules. Here, we have implemented GaMD in the NAMD package on top of the existing aMD feature and validated it on three model systems: alanine dipeptide, the chignolin fast-folding protein, and the M 3 muscarinic G protein-coupled receptor (GPCR). For alanine dipeptide, while conventional molecular dynamics (cMD) simulations performed for 30 ns are poorly converged, GaMD simulations of the same length yield free energy profiles that agree quantitatively with those of 1000 ns cMD simulation. Further GaMD simulations have captured folding of the chignolin and binding of the acetylcholine (ACh) endogenous agonist to the M 3 muscarinic receptor. The reweighted free energy profiles are used to characterize the protein folding and ligand binding pathways quantitatively. GaMD implemented in the scalable NAMD is widely applicable to enhanced sampling and free energy calculations of large biomolecules.

  15. Comparing the mechanism of water condensation and evaporation in glassy aerosol.

    PubMed

    Bones, David L; Reid, Jonathan P; Lienhard, Daniel M; Krieger, Ulrich K

    2012-07-17

    Atmospheric models generally assume that aerosol particles are in equilibrium with the surrounding gas phase. However, recent observations that secondary organic aerosols can exist in a glassy state have highlighted the need to more fully understand the kinetic limitations that may control water partitioning in ambient particles. Here, we explore the influence of slow water diffusion in the condensed aerosol phase on the rates of both condensation and evaporation, demonstrating that significant inhibition in mass transfer occurs for ultraviscous aerosol, not just for glassy aerosol. Using coarse mode (3-4 um radius) ternary sucrose/sodium chloride/aqueous droplets as a proxy for multicomponent ambient aerosol, we demonstrate that the timescale for particle equilibration correlates with bulk viscosity and can be ≫10(3) s. Extrapolation of these timescales to particle sizes in the accumulation mode (e.g., approximately 100 nm) by applying the Stokes-Einstein equation suggests that the kinetic limitations imposed on mass transfer of water by slow bulk phase diffusion must be more fully investigated for atmospheric aerosol. Measurements have been made on particles covering a range in dynamic viscosity from < 0.1 to > 10(13) Pa s. We also retrieve the radial inhomogeneities apparent in particle composition during condensation and evaporation and contrast the dynamics of slow dissolution of a viscous core into a labile shell during condensation with the slow percolation of water during evaporation through a more homogeneous viscous particle bulk.

  16. Thermodynamic behavior of glassy state of structurally related compounds.

    PubMed

    Kaushal, Aditya Mohan; Bansal, Arvind Kumar

    2008-08-01

    Thermodynamic properties of amorphous pharmaceutical forms are responsible for enhanced solubility as well as poor physical stability. The present study was designed to investigate the differences in thermodynamic parameters arising out of disparate molecular structures and associations for four structurally related pharmaceutical compounds--celecoxib, valdecoxib, rofecoxib, and etoricoxib. Conventional and modulated temperature differential scanning calorimetry were employed to study glass forming ability and thermodynamic behavior of the glassy state of model compounds. Glass transition temperature of four glassy compounds was in a close range of 327.6-331.8 K, however, other thermodynamic parameters varied considerably. Kauzmann temperature, strength parameter and fragility parameter showed rofecoxib glass to be most fragile of the four compounds. Glass forming ability of the compounds fared similar in the critical cooling rate experiments, suggesting that different factors were determining the glass forming ability and subsequent behavior of the compounds in glassy state. A comprehensive understanding of such thermodynamic facets of amorphous form would help in rationalizing the approaches towards development of stable glassy pharmaceuticals.

  17. Dielectric relaxation studies in super-cooled liquid and glassy phases of anti-cancerous alkaloid: Brucine

    NASA Astrophysics Data System (ADS)

    Afzal, Aboothahir; Shahin Thayyil, M.; Sulaiman, M. K.; Kulkarni, A. R.

    2018-05-01

    Brucine has good anti-tumor effects, on both liver cancer and breast cancer. It has bioavailability of 40.83%. Since the bioavailability of the drug is low, an alternative method to increase its bioavailability and solubility is by changing the drug into glassy form. We used Differential Scanning Calorimetry (DSC) for studying the glass forming ability of the drug. Brucine was found to be a very good glass former glass transition temperature 365 K. Based on the DSC analysis we have used broadband dielectric spectroscopy (BDS) for studying the drug in the super cooled and glassy state. BDS is an effective tool to probe the molecular dynamics in the super cooled and glassy state. Molecular mobility is found to be present even in the glassy state of this active pharmaceutical ingredient (API) which is responsible for the instability. Our aim is to study the factors responsible for instability of this API in amorphous form. Cooling curves for dielectric permittivity and dielectric loss revealed the presence of structural (α) and secondary relaxations (β and γ). Temperature dependence of relaxation time is fitted by Vogel-Fulcher-Tammann equation and found the values of activation energy of the α relaxation, fragility and glass transition temperature. Paluch's anti correlation is also verified, that the width of the α-loss peak at or near the glass transition temperature Tg is strongly anticorrelated with the polarity of the molecule. The larger the dielectric relaxation strength Δɛ (Tg) of the system, the narrower is the α-loss peak (higher value of βKWW).

  18. Accelerated transport and growth with symmetrized dynamics

    NASA Astrophysics Data System (ADS)

    Merikoski, Juha

    2013-12-01

    In this paper we consider a model of accelerated dynamics with the rules modified from those of the recently proposed [Dong et al., Phys. Rev. Lett. 109, 130602 (2012), 10.1103/PhysRevLett.109.130602] accelerated exclusion process (AEP) such that particle-vacancy symmetry is restored to facilitate a mapping to a solid-on-solid growth model in 1+1 dimensions. In addition to kicking a particle ahead of the moving particle, as in the AEP, in our model another particle from behind is drawn, provided it is within the "distance of interaction" denoted by ℓmax. We call our model the doubly accelerated exclusion process (DAEP). We observe accelerated transport and interface growth and widening of the cluster size distribution for cluster sizes above ℓmax, when compared with the ordinary totally asymmetric exclusion process (TASEP). We also characterize the difference between the TASEP, AEP, and DAEP by computing a "staggered" order parameter, which reveals the local order in the steady state. This order in part explains the behavior of the particle current as a function of density. The differences of the steady states are also reflected by the behavior of the temporal and spatial correlation functions in the interface picture.

  19. Glassy composition for hermetic seals

    DOEpatents

    Wilder, Jr., James A.

    1980-01-01

    The invention relates to a glassy composition adaptable for sealing to aluminum-based alloys to form a hermetically-sealed insulator body. The composition may either be employed as a glass or, after devitrifying heat treatment, as a glass-ceramic.

  20. Nonlinear dynamics of autonomous vehicles with limits on acceleration

    NASA Astrophysics Data System (ADS)

    Davis, L. C.

    2014-07-01

    The stability of autonomous vehicle platoons with limits on acceleration and deceleration is determined. If the leading-vehicle acceleration remains within the limits, all vehicles in the platoon remain within the limits when the relative-velocity feedback coefficient is equal to the headway time constant [k=1/h]. Furthermore, if the sensitivity α>1/h, no collisions occur. String stability for small perturbations is assumed and the initial condition is taken as the equilibrium state. Other values of k and α that give stability with no collisions are found from simulations. For vehicles with non-negligible mechanical response, simulations indicate that the acceleration-feedback-control gain might have to be dynamically adjusted to obtain optimal performance as the response time changes with engine speed. Stability is demonstrated for some perturbations that cause initial acceleration or deceleration greater than the limits, yet do not cause collisions.

  1. Solubility of gases and liquids in glassy polymers.

    PubMed

    De Angelis, Maria Grazia; Sarti, Giulio C

    2011-01-01

    This review discusses a macroscopic thermodynamic procedure to calculate the solubility of gases, vapors, and liquids in glassy polymers that is based on the general procedure provided by the nonequilibrium thermodynamics for glassy polymers (NET-GP) method. Several examples are presented using various nonequilibrium (NE) models including lattice fluid (NELF), statistical associating fluid theory (NE-SAFT), and perturbed hard sphere chain (NE-PHSC). Particular applications illustrate the calculation of infinite-dilution solubility coefficients in different glassy polymers and the prediction of solubility isotherms for different gases and vapors in pure polymers as well as in polymer blends. The determination of model parameters is discussed, and the predictive abilities of the models are illustrated. Attention is also given to the solubility of gas mixtures and solubility isotherms in nanocomposite mixed matrices. The fractional free volume determined from solubility data can be used to correlate solute diffusivities in mixed matrices.

  2. Spin dynamics in storage rings and linear accelerators

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Irwin, J.

    1994-12-01

    The purpose of these lectures is to survey the subject of spin dynamics in accelerators: to give a sense of the underlying physics, the typical analytic and numeric methods used, and an overview of results achieved. Consideration will be limited to electrons and protons. Examples of experimental and theoretical results in both linear and circular machines are included.

  3. Aryl Diazonium Chemistry for the Surface Functionalization of Glassy Biosensors.

    PubMed

    Zheng, Wei; van den Hurk, Remko; Cao, Yong; Du, Rongbing; Sun, Xuejun; Wang, Yiyu; McDermott, Mark T; Evoy, Stephane

    2016-03-14

    Nanostring resonator and fiber-optics-based biosensors are of interest as they offer high sensitivity, real-time measurements and the ability to integrate with electronics. However, these devices are somewhat impaired by issues related to surface modification. Both nanostring resonators and photonic sensors employ glassy materials, which are incompatible with electrochemistry. A surface chemistry approach providing strong and stable adhesion to glassy surfaces is thus required. In this work, a diazonium salt induced aryl film grafting process is employed to modify a novel SiCN glassy material. Sandwich rabbit IgG binding assays are performed on the diazonium treated SiCN surfaces. Fluorescently labelled anti-rabbit IgG and anti-rabbit IgG conjugated gold nanoparticles were used as markers to demonstrate the absorption of anti-rabbit IgG and therefore verify the successful grafting of the aryl film. The results of the experiments support the effectiveness of diazonium chemistry for the surface functionalization of SiCN surfaces. This method is applicable to other types of glassy materials and potentially can be expanded to various nanomechanical and optical biosensors.

  4. Aryl Diazonium Chemistry for the Surface Functionalization of Glassy Biosensors

    PubMed Central

    Zheng, Wei; van den Hurk, Remko; Cao, Yong; Du, Rongbing; Sun, Xuejun; Wang, Yiyu; McDermott, Mark T.; Evoy, Stephane

    2016-01-01

    Nanostring resonator and fiber-optics-based biosensors are of interest as they offer high sensitivity, real-time measurements and the ability to integrate with electronics. However, these devices are somewhat impaired by issues related to surface modification. Both nanostring resonators and photonic sensors employ glassy materials, which are incompatible with electrochemistry. A surface chemistry approach providing strong and stable adhesion to glassy surfaces is thus required. In this work, a diazonium salt induced aryl film grafting process is employed to modify a novel SiCN glassy material. Sandwich rabbit IgG binding assays are performed on the diazonium treated SiCN surfaces. Fluorescently labelled anti-rabbit IgG and anti-rabbit IgG conjugated gold nanoparticles were used as markers to demonstrate the absorption of anti-rabbit IgG and therefore verify the successful grafting of the aryl film. The results of the experiments support the effectiveness of diazonium chemistry for the surface functionalization of SiCN surfaces. This method is applicable to other types of glassy materials and potentially can be expanded to various nanomechanical and optical biosensors. PMID:26985910

  5. Evaluation of grapevine as a host for the glassy-winged sharpshooter

    USDA-ARS?s Scientific Manuscript database

    Grapevine was evaluated as a feeding and oviposition host for the glassy-winged sharpshooter. Two sets of experiments were conducted. The first set compared performance and preference of glassy-winged sharpshooter females for grapevine (cv. Chardonnay) versus cowpea (Vigna unguiculata cultivar black...

  6. Hardware accelerator for molecular dynamics: MDGRAPE-2

    NASA Astrophysics Data System (ADS)

    Susukita, Ryutaro; Ebisuzaki, Toshikazu; Elmegreen, Bruce G.; Furusawa, Hideaki; Kato, Kenya; Kawai, Atsushi; Kobayashi, Yoshinao; Koishi, Takahiro; McNiven, Geoffrey D.; Narumi, Tetsu; Yasuoka, Kenji

    2003-10-01

    We developed MDGRAPE-2, a hardware accelerator that calculates forces at high speed in molecular dynamics (MD) simulations. MDGRAPE-2 is connected to a PC or a workstation as an extension board. The sustained performance of one MDGRAPE-2 board is 15 Gflops, roughly equivalent to the peak performance of the fastest supercomputer processing element. One board is able to calculate all forces between 10 000 particles in 0.28 s (i.e. 310000 time steps per day). If 16 boards are connected to one computer and operated in parallel, this calculation speed becomes ˜10 times faster. In addition to MD, MDGRAPE-2 can be applied to gravitational N-body simulations, the vortex method and smoothed particle hydrodynamics in computational fluid dynamics.

  7. GPU accelerated dynamic functional connectivity analysis for functional MRI data.

    PubMed

    Akgün, Devrim; Sakoğlu, Ünal; Esquivel, Johnny; Adinoff, Bryon; Mete, Mutlu

    2015-07-01

    Recent advances in multi-core processors and graphics card based computational technologies have paved the way for an improved and dynamic utilization of parallel computing techniques. Numerous applications have been implemented for the acceleration of computationally-intensive problems in various computational science fields including bioinformatics, in which big data problems are prevalent. In neuroimaging, dynamic functional connectivity (DFC) analysis is a computationally demanding method used to investigate dynamic functional interactions among different brain regions or networks identified with functional magnetic resonance imaging (fMRI) data. In this study, we implemented and analyzed a parallel DFC algorithm based on thread-based and block-based approaches. The thread-based approach was designed to parallelize DFC computations and was implemented in both Open Multi-Processing (OpenMP) and Compute Unified Device Architecture (CUDA) programming platforms. Another approach developed in this study to better utilize CUDA architecture is the block-based approach, where parallelization involves smaller parts of fMRI time-courses obtained by sliding-windows. Experimental results showed that the proposed parallel design solutions enabled by the GPUs significantly reduce the computation time for DFC analysis. Multicore implementation using OpenMP on 8-core processor provides up to 7.7× speed-up. GPU implementation using CUDA yielded substantial accelerations ranging from 18.5× to 157× speed-up once thread-based and block-based approaches were combined in the analysis. Proposed parallel programming solutions showed that multi-core processor and CUDA-supported GPU implementations accelerated the DFC analyses significantly. Developed algorithms make the DFC analyses more practical for multi-subject studies with more dynamic analyses. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

    NASA Astrophysics Data System (ADS)

    Hamelberg, Donald; Mongan, John; McCammon, J. Andrew

    2004-06-01

    Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.

  9. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    DOE PAGES

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; ...

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

  10. Sheath field dynamics from time-dependent acceleration of laser-generated positrons

    NASA Astrophysics Data System (ADS)

    Kerr, Shaun; Fedosejevs, Robert; Link, Anthony; Williams, Jackson; Park, Jaebum; Chen, Hui

    2017-10-01

    Positrons produced in ultraintense laser-matter interactions are accelerated by the sheath fields established by fast electrons, typically resulting in quasi-monoenergetic beams. Experimental results from OMEGA EP show higher order features developing in the positron spectra when the laser energy exceeds one kilojoule. 2D PIC simulations using the LSP code were performed to give insight into these spectral features. They suggest that for high laser energies multiple, distinct phases of acceleration can occur due to time-dependent sheath field acceleration. The detailed dynamics of positron acceleration will be discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344, and funded by LDRD 17-ERD-010.

  11. Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications

    PubMed Central

    Miao, Yinglong; McCammon, J. Andrew

    2018-01-01

    A novel Gaussian Accelerated Molecular Dynamics (GaMD) method has been developed for simultaneous unconstrained enhanced sampling and free energy calculation of biomolecules. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of the biomolecules. Furthermore, by constructing a boost potential that follows a Gaussian distribution, accurate reweighting of GaMD simulations is achieved via cumulant expansion to the second order. The free energy profiles obtained from GaMD simulations allow us to identify distinct low energy states of the biomolecules and characterize biomolecular structural dynamics quantitatively. In this chapter, we present the theory of GaMD, its implementation in the widely used molecular dynamics software packages (AMBER and NAMD), and applications to the alanine dipeptide biomolecular model system, protein folding, biomolecular large-scale conformational transitions and biomolecular recognition. PMID:29720925

  12. Energy barriers, entropy barriers, and non-Arrhenius behavior in a minimal glassy model.

    PubMed

    Du, Xin; Weeks, Eric R

    2016-06-01

    We study glassy dynamics using a simulation of three soft Brownian particles confined to a two-dimensional circular region. If the circular region is large, the disks freely rearrange, but rearrangements are rarer for smaller system sizes. We directly measure a one-dimensional free-energy landscape characterizing the dynamics. This landscape has two local minima corresponding to the two distinct disk configurations, separated by a free-energy barrier that governs the rearrangement rate. We study several different interaction potentials and demonstrate that the free-energy barrier is composed of a potential-energy barrier and an entropic barrier. The heights of both of these barriers depend on temperature and system size, demonstrating how non-Arrhenius behavior can arise close to the glass transition.

  13. Discrete Event-based Performance Prediction for Temperature Accelerated Dynamics

    NASA Astrophysics Data System (ADS)

    Junghans, Christoph; Mniszewski, Susan; Voter, Arthur; Perez, Danny; Eidenbenz, Stephan

    2014-03-01

    We present an example of a new class of tools that we call application simulators, parameterized fast-running proxies of large-scale scientific applications using parallel discrete event simulation (PDES). We demonstrate our approach with a TADSim application simulator that models the Temperature Accelerated Dynamics (TAD) method, which is an algorithmically complex member of the Accelerated Molecular Dynamics (AMD) family. The essence of the TAD application is captured without the computational expense and resource usage of the full code. We use TADSim to quickly characterize the runtime performance and algorithmic behavior for the otherwise long-running simulation code. We further extend TADSim to model algorithm extensions to standard TAD, such as speculative spawning of the compute-bound stages of the algorithm, and predict performance improvements without having to implement such a method. Focused parameter scans have allowed us to study algorithm parameter choices over far more scenarios than would be possible with the actual simulation. This has led to interesting performance-related insights into the TAD algorithm behavior and suggested extensions to the TAD method.

  14. Geomagnetic acceleration and rapid hydromagnetic wave dynamics in advanced numerical simulations of the geodynamo

    NASA Astrophysics Data System (ADS)

    Aubert, Julien

    2018-04-01

    Geomagnetic secular acceleration, the second temporal derivative of Earth's magnetic field, is a unique window on the dynamics taking place in Earth's core. In this study, the behaviours of the secular acceleration and underlying core dynamics are examined in new numerical simulations of the geodynamo that are dynamically closer to Earth's core conditions than earlier models. These new models reside on a theoretical path in parameter space connecting the region where most classical models are found to the natural conditions. The typical time scale for geomagnetic acceleration is found to be invariant along this path, at a value close to 10 years that matches Earth's core estimates. Despite this invariance, the spatio-temporal properties of secular acceleration show significant variability along the path, with an asymptotic regime of rapid rotation reached after 30% of this path (corresponding to a model Ekman number E = 3 - 7). In this regime, the energy of secular acceleration is entirely found at periods longer than that of planetary rotation, and the underlying flow acceleration patterns acquire a two-dimensional columnar structure representative of the rapid rotation limit. The spatial pattern of the secular acceleration at the core-mantle boundary shows significant localisation of energy within an equatorial belt. Rapid hydromagnetic wave dynamics is absent at the start of the path because of insufficient time scale separation with convective processes, weak forcing and excessive damping but can be clearly exhibited in the asymptotic regime. This study reports on ubiquitous axisymmetric geostrophic torsional waves of weak amplitude relatively to convective transport, and also stronger, laterally limited, quasi-geostrophic Alfvén waves propagating in the cylindrical radial direction from the tip of convective plumes towards the core-mantle boundary. In a system similar to Earth's core where the typical Alfvén velocity is significantly larger than the typical

  15. Geomagnetic acceleration and rapid hydromagnetic wave dynamics in advanced numerical simulations of the geodynamo

    NASA Astrophysics Data System (ADS)

    Aubert, Julien

    2018-07-01

    Geomagnetic secular acceleration, the second temporal derivative of the Earth's magnetic field, is a unique window on the dynamics taking place in the Earth's core. In this study, the behaviours of the secular acceleration and underlying core dynamics are examined in new numerical simulations of the geodynamo that are dynamically closer to the Earth's core conditions than earlier models. These new models reside on a theoretical path in parameter space connecting the region where most classical models are found to the natural conditions. The typical timescale for geomagnetic acceleration is found to be invariant along this path, at a value close to 10 yr that matches the Earth's core estimates. Despite this invariance, the spatio-temporal properties of secular acceleration show significant variability along the path, with an asymptotic regime of rapid rotation reached after 30 per cent of this path (corresponding to a model Ekman number E = 3 × 10-7). In this regime, the energy of secular acceleration is entirely found at periods longer than that of planetary rotation, and the underlying flow acceleration patterns acquire a 2-D columnar structure representative of the rapid rotation limit. The spatial pattern of the secular acceleration at the core-mantle boundary shows significant localization of energy within an equatorial belt. Rapid hydromagnetic wave dynamics is absent at the start of the path because of insufficient timescale separation with convective processes, weak forcing and excessive damping but can be clearly exhibited in the asymptotic regime. This study reports on ubiquitous axisymmetric geostrophic torsional waves of weak amplitude relatively to convective transport, and also stronger, laterally limited, quasi-geostrophic Alfvén waves propagating in the cylindrical radial direction from the tip of convective plumes towards the core-mantle boundary. In a system similar to the Earth's core where the typical Alfvén velocity is significantly larger

  16. A gas-dynamical approach to radiation pressure acceleration

    NASA Astrophysics Data System (ADS)

    Schmidt, Peter; Boine-Frankenheim, Oliver

    2016-06-01

    The study of high intensity ion beams driven by high power pulsed lasers is an active field of research. Of particular interest is the radiation pressure acceleration, for which simulations predict narrow band ion energies up to GeV. We derive a laser-piston model by applying techniques for non-relativistic gas-dynamics. The model reveals a laser intensity limit, below which sufficient laser-piston acceleration is impossible. The relation between target thickness and piston velocity as a function of the laser pulse length yields an approximation for the permissible target thickness. We performed one-dimensional Particle-In-Cell simulations to confirm the predictions of the analytical model. These simulations also reveal the importance of electromagnetic energy transport. We find that this energy transport limits the achievable compression and rarefies the plasma.

  17. "Non-equilibrium" block copolymer micelles with glassy cores: a predictive approach based on theory of equilibrium micelles.

    PubMed

    Nagarajan, Ramanathan

    2015-07-01

    Micelles generated in water from most amphiphilic block copolymers are widely recognized to be non-equilibrium structures. Typically, the micelles are prepared by a kinetic process, first allowing molecular scale dissolution of the block copolymer in a common solvent that likes both the blocks and then gradually replacing the common solvent by water to promote the hydrophobic blocks to aggregate and create the micelles. The non-equilibrium nature of the micelle originates from the fact that dynamic exchange between the block copolymer molecules in the micelle and the singly dispersed block copolymer molecules in water is suppressed, because of the glassy nature of the core forming polymer block and/or its very large hydrophobicity. Although most amphiphilic block copolymers generate such non-equilibrium micelles, no theoretical approach to a priori predict the micelle characteristics currently exists. In this work, we propose a predictive approach for non-equilibrium micelles with glassy cores by applying the equilibrium theory of micelles in two steps. In the first, we calculate the properties of micelles formed in the mixed solvent while true equilibrium prevails, until the micelle core becomes glassy. In the second step, we freeze the micelle aggregation number at this glassy state and calculate the corona dimension from the equilibrium theory of micelles. The condition when the micelle core becomes glassy is independently determined from a statistical thermodynamic treatment of diluent effect on polymer glass transition temperature. The predictions based on this "non-equilibrium" model compare reasonably well with experimental data for polystyrene-polyethylene oxide diblock copolymer, which is the most extensively studied system in the literature. In contrast, the application of the equilibrium model to describe such a system significantly overpredicts the micelle core and corona dimensions and the aggregation number. The non-equilibrium model suggests ways to

  18. Longitudinal and transverse dynamics of ions from residual gas in an electron accelerator

    NASA Astrophysics Data System (ADS)

    Gamelin, A.; Bruni, C.; Radevych, D.

    2018-05-01

    The ion cloud produced from residual gas in an electron accelerator can degrade machine performances and produce instabilities. The ion dynamics in an accelerator is governed by the beam-ion interaction, magnetic fields and eventual mitigation strategies. Due to the fact that the beam has a nonuniform transverse size along its orbit, the ions move longitudinally and accumulate naturally at some points in the accelerator. In order to design effective mitigation strategies it is necessary to understand the ion dynamics not only in the transverse plane but also in the longitudinal direction. After introducing the physics behind the beam-ion interaction, we show how to get accumulation points for a realistic electron storage ring lattice. Simulations of the ion cloud dynamics, including the effect of magnetic fields on the ions, clearing electrodes and clearing gaps are shown. Longitudinal ion trapping due to the magnetic mirror effect in the dipole fringe fields is also detailed. Finally, the effectiveness of clearing electrode using longitudinal clearing fields is discussed and compared to clearing electrodes producing transverse field only.

  19. Electrical properties of carbon nanotubes modified GaSe glassy system

    NASA Astrophysics Data System (ADS)

    Khan, Hana; Khan, Zubair M. S. H.; Islam, Shama; Rahman, Raja Saifu; Husain, M.; Zulfequar, M.

    2018-05-01

    In this paper we report the investigation of the effect of Carbon Nanotubes (CNT) addition on the electrical properties of GaSe Glassy system. Dielectric constant and dielectric loss of GaSe glassy system are found to increase on CNT addition. The conductivity of GaSe glasy systems is also found to increase on CNT addition. This behavior is attributed to the excellent conduction properties of Carbon Nanotube.

  20. The superconducting state parameters of glassy superconductors

    NASA Astrophysics Data System (ADS)

    Vora, Aditya M.

    2011-11-01

    We present theoretical investigations of the superconducting state parameters (SSPs), i.e. the electron-phonon coupling strength, λ, Coulomb pseudopotential, μ*, transition temperature, Tc, isotope effect exponent, α, and effective interaction strength, N0V, of glassy superconductors by employing Ashcroft's well know empty core model potential for the first time using five screening functions proposed by Hartree (H), Taylor, Ichimaru-Utsumi (IU), Farid et al and Sarkar et al. The Tc obtained from the H and IU screening functions is found to be in excellent agreement with available experimental data. Also, the present results confirm the superconducting phase in bulk metallic glass superconductors. A strong dependency of the SSPs of the glassy superconductors on the 'Z' valence is found.

  1. Capturing Structural Dynamics in Crystalline Silicon Using Chirped Electrons from a Laser Wakefield Accelerator

    PubMed Central

    He, Z.-H.; Beaurepaire, B.; Nees, J. A.; Gallé, G.; Scott, S. A.; Pérez, J. R. Sánchez; Lagally, M. G.; Krushelnick, K.; Thomas, A. G. R.; Faure, J.

    2016-01-01

    Recent progress in laser wakefield acceleration has led to the emergence of a new generation of electron and X-ray sources that may have enormous benefits for ultrafast science. These novel sources promise to become indispensable tools for the investigation of structural dynamics on the femtosecond time scale, with spatial resolution on the atomic scale. Here, we demonstrate the use of laser-wakefield-accelerated electron bunches for time-resolved electron diffraction measurements of the structural dynamics of single-crystal silicon nano-membranes pumped by an ultrafast laser pulse. In our proof-of-concept study, we resolve the silicon lattice dynamics on a picosecond time scale by deflecting the momentum-time correlated electrons in the diffraction peaks with a static magnetic field to obtain the time-dependent diffraction efficiency. Further improvements may lead to femtosecond temporal resolution, with negligible pump-probe jitter being possible with future laser-wakefield-accelerator ultrafast-electron-diffraction schemes. PMID:27824086

  2. Capturing Structural Dynamics in Crystalline Silicon Using Chirped Electrons from a Laser Wakefield Accelerator

    DOE PAGES

    He, Z. -H.; Beaurepaire, B.; Nees, J. A.; ...

    2016-11-08

    Recent progress in laser wakefield acceleration has led to the emergence of a new generation of electron and X-ray sources that may have enormous benefits for ultrafast science. These novel sources promise to become indispensable tools for the investigation of structural dynamics on the femtosecond time scale, with spatial resolution on the atomic scale. Here in this paper, we demonstrate the use of laser-wakefield-accelerated electron bunches for time-resolved electron diffraction measurements of the structural dynamics of single-crystal silicon nano-membranes pumped by an ultrafast laser pulse. In our proof-of-concept study, we resolve the silicon lattice dynamics on a picosecond time scalemore » by deflecting the momentum-time correlated electrons in the diffraction peaks with a static magnetic field to obtain the time-dependent diffraction efficiency. Further improvements may lead to femtosecond temporal resolution, with negligible pump-probe jitter being possible with future laser-wakefield-accelerator ultrafast-electron-diffraction schemes.« less

  3. A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.

    PubMed

    Glowacki, David R; O'Connor, Michael; Calabró, Gaetano; Price, James; Tew, Philip; Mitchell, Thomas; Hyde, Joseph; Tew, David P; Coughtrie, David J; McIntosh-Smith, Simon

    2014-01-01

    With advances in computational power, the rapidly growing role of computational/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics seems destined to expand. In this paper, we describe and benchmark the software algorithms and hardware setup for carrying out interactive molecular dynamics utilizing an array of consumer depth sensors. The system works by interpreting the human form as an energy landscape, and superimposing this landscape on a molecular dynamics simulation to chaperone the motion of the simulated atoms, affecting both graphics and sonified simulation data. GPU acceleration has been key to achieving our target of 60 frames per second (FPS), giving an extremely fluid interactive experience. GPU acceleration has also allowed us to scale the system for use in immersive 360° spaces with an array of up to ten depth sensors, allowing several users to simultaneously chaperone the dynamics. The flexibility of our platform for carrying out molecular dynamics simulations has been considerably enhanced by wrappers that facilitate fast communication with a portable selection of GPU-accelerated molecular force evaluation routines. In this paper, we describe a 360° atmospheric molecular dynamics simulation we have run in a chemistry/physics education context. We also describe initial tests in which users have been able to chaperone the dynamics of 10-alanine peptide embedded in an explicit water solvent. Using this system, both expert and novice users have been able to accelerate peptide rare event dynamics by 3-4 orders of magnitude.

  4. Controlling protein molecular dynamics: How to accelerate folding while preserving the native state

    NASA Astrophysics Data System (ADS)

    Jensen, Christian H.; Nerukh, Dmitry; Glen, Robert C.

    2008-12-01

    The dynamics of peptides and proteins generated by classical molecular dynamics (MD) is described by using a Markov model. The model is built by clustering the trajectory into conformational states and estimating transition probabilities between the states. Assuming that it is possible to influence the dynamics of the system by varying simulation parameters, we show how to use the Markov model to determine the parameter values that preserve the folded state of the protein and at the same time, reduce the folding time in the simulation. We investigate this by applying the method to two systems. The first system is an imaginary peptide described by given transition probabilities with a total folding time of 1μs. We find that only small changes in the transition probabilities are needed to accelerate (or decelerate) the folding. This implies that folding times for slowly folding peptides and proteins calculated using MD cannot be meaningfully compared to experimental results. The second system is a four residue peptide valine-proline-alanine-leucine in water. We control the dynamics of the transitions by varying the temperature and the atom masses. The simulation results show that it is possible to find the combinations of parameter values that accelerate the dynamics and at the same time preserve the native state of the peptide. A method for accelerating larger systems without performing simulations for the whole folding process is outlined.

  5. Acceleration and holographic studies on different types of dynamization of external fixators of the bones

    NASA Astrophysics Data System (ADS)

    Podbielska, Halina; Kasprzak, Henryk T.; Voloshin, Arkady S.; Pennig, Dietmar; von Bally, Gert

    1992-08-01

    The unilateral axially dynamic fixator (Orthofix) was mounted on a sheep tibial shaft. Three fixation modes: static, dynamic controlled, and dynamic free were examined by means of double exposure holographic interferometry. Simultaneously, the acceleration was measured by an accelerometer and displayed on the monitor together with loading characteristics. The first exposure was made before the acting force was applied to the tibia plateau. The second one after the moment when the acceleration wave started to propagate through the specimen. We stated that in the case of dynamization less torsion occurs at the fracture site. So far, we have not been able to determine any correlation between results of holographic and accelerometric measurements.

  6. Motion-adaptive spatio-temporal regularization for accelerated dynamic MRI.

    PubMed

    Asif, M Salman; Hamilton, Lei; Brummer, Marijn; Romberg, Justin

    2013-09-01

    Accelerated magnetic resonance imaging techniques reduce signal acquisition time by undersampling k-space. A fundamental problem in accelerated magnetic resonance imaging is the recovery of quality images from undersampled k-space data. Current state-of-the-art recovery algorithms exploit the spatial and temporal structures in underlying images to improve the reconstruction quality. In recent years, compressed sensing theory has helped formulate mathematical principles and conditions that ensure recovery of (structured) sparse signals from undersampled, incoherent measurements. In this article, a new recovery algorithm, motion-adaptive spatio-temporal regularization, is presented that uses spatial and temporal structured sparsity of MR images in the compressed sensing framework to recover dynamic MR images from highly undersampled k-space data. In contrast to existing algorithms, our proposed algorithm models temporal sparsity using motion-adaptive linear transformations between neighboring images. The efficiency of motion-adaptive spatio-temporal regularization is demonstrated with experiments on cardiac magnetic resonance imaging for a range of reduction factors. Results are also compared with k-t FOCUSS with motion estimation and compensation-another recently proposed recovery algorithm for dynamic magnetic resonance imaging. . Copyright © 2012 Wiley Periodicals, Inc.

  7. Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zamora, Richard James; Voter, Arthur F.; Perez, Danny

    Due to its unrivaled ability to predict the dynamical evolution of interacting atoms, molecular dynamics (MD) is a widely used computational method in theoretical chemistry, physics, biology, and engineering. Despite its success, MD is only capable of modeling time scales within several orders of magnitude of thermal vibrations, leaving out many important phenomena that occur at slower rates. The Temperature Accelerated Dynamics (TAD) method overcomes this limitation by thermally accelerating the state-to-state evolution captured by MD. Due to the algorithmically complex nature of the serial TAD procedure, implementations have yet to improve performance by parallelizing the concurrent exploration of multiplemore » states. Here we utilize a discrete event-based application simulator to introduce and explore a new Speculatively Parallel TAD (SpecTAD) method. We investigate the SpecTAD algorithm, without a full-scale implementation, by constructing an application simulator proxy (SpecTADSim). Finally, following this method, we discover that a nontrivial relationship exists between the optimal SpecTAD parameter set and the number of CPU cores available at run-time. Furthermore, we find that a majority of the available SpecTAD boost can be achieved within an existing TAD application using relatively simple algorithm modifications.« less

  8. Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics

    DOE PAGES

    Zamora, Richard James; Voter, Arthur F.; Perez, Danny; ...

    2016-12-01

    Due to its unrivaled ability to predict the dynamical evolution of interacting atoms, molecular dynamics (MD) is a widely used computational method in theoretical chemistry, physics, biology, and engineering. Despite its success, MD is only capable of modeling time scales within several orders of magnitude of thermal vibrations, leaving out many important phenomena that occur at slower rates. The Temperature Accelerated Dynamics (TAD) method overcomes this limitation by thermally accelerating the state-to-state evolution captured by MD. Due to the algorithmically complex nature of the serial TAD procedure, implementations have yet to improve performance by parallelizing the concurrent exploration of multiplemore » states. Here we utilize a discrete event-based application simulator to introduce and explore a new Speculatively Parallel TAD (SpecTAD) method. We investigate the SpecTAD algorithm, without a full-scale implementation, by constructing an application simulator proxy (SpecTADSim). Finally, following this method, we discover that a nontrivial relationship exists between the optimal SpecTAD parameter set and the number of CPU cores available at run-time. Furthermore, we find that a majority of the available SpecTAD boost can be achieved within an existing TAD application using relatively simple algorithm modifications.« less

  9. On the application of accelerated molecular dynamics to liquid water simulations.

    PubMed

    de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

    2006-11-16

    Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

  10. Copper nanocluster growth at experimental conditions using temperature accelerated dynamics

    NASA Astrophysics Data System (ADS)

    Dias, C. S.; Cadilhe, A. C.; Voter, A. F.

    2009-03-01

    We study the dynamics of vapor phase cluster growth near experimental conditions of pressure at temperatures below 200K. To this end, we carried out temperature accelerated dynamics (TAD) simulations at different vapor pressures to characterize the morphology of the resulting nanoparticles, which leads to a range of values of the flux of impinging atoms at fixed vapor temperature. At typical experimental pressures of 10-3-10-4 bar TAD provides substantial boost over regular Molecular Dynamics (MD). TAD is also advantageous over MD, regarding the sampling of the network of visited states, which provides a deeper understanding of the evolution of the system. We characterize the growth of such clusters at different vapor pressures.

  11. Glassy nature and glass-to-crystal transition in the binary metallic glass CuZr

    NASA Astrophysics Data System (ADS)

    Wei, Zi-Yang; Shang, Cheng; Zhang, Xiao-Jie; Liu, Zhi-Pan

    2017-06-01

    The prediction for the stability of glassy material is a key challenge in physical science. Here, we report a theoretical framework to predict the glass stability based on stochastic surface walking global optimization and reaction pathway sampling. This is demonstrated by revealing for the first time the global potential energy surface (PES) of two systems, CuZr binary metallic glass and nonglassy pure Cu systems, and establishing the lowest energy pathways linking glassy/amorphous structures with crystalline structures. The CuZr system has a significant number of glassy structures on PES that are ˜0.045 eV /atom above the crystal structure. Two clear trends are identified from global PES in the glass-to-crystal transition of the CuZr system: (i) the local Zr-Cu coordination (nearest neighbor) increases, and (ii) the local Zr bonding environment becomes homogeneous. This allows us to introduce quantitative structural and energetics conditions to distinguish the glassy structures from the crystalline structures. Because of the local Zr-Cu exchange in the glass-to-crystal transition, a high reaction barrier (>0.048 eV /atom ) is present to separate the glassy structures and the crystals in CuZr. By contrast, the Cu system, although it does possess amorphous structures that appear at much higher energy (˜0.075 eV /atom ) with respect to the crystal structure, has very low reaction barriers for the crystallization of amorphous structures, i.e. <0.011 eV /atom . The quantitative data on PES now available from global optimization techniques deepens our understanding on the microscopic nature of glassy material and might eventually facilitate the design of stable glassy materials.

  12. AC Current Driven Dynamic Vortex State in YBa2Cu3O7-x (Postprint)

    DTIC Science & Technology

    2012-02-01

    coexisting steady states of driven vortex motion with different characteristics: a quasi-static disordered glassy state in the sample interior and a...coexisting, vortex, plastic, dynamic, calculations, disordered , hysteretic, model, films, edges 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF...characteris- tics: a quasi-static disordered glassy state in the sample interior and a dynamic state of plastic motion near the edges. Finite- element

  13. Silicon-tin oxynitride glassy composition and use as anode for lithium-ion battery

    DOEpatents

    Neudecker, Bernd J.; Bates, John B.

    2001-01-01

    Disclosed are silicon-tin oxynitride glassy compositions which are especially useful in the construction of anode material for thin-film electrochemical devices including rechargeable lithium-ion batteries, electrochromic mirrors, electrochromic windows, and actuators. Additional applications of silicon-tin oxynitride glassy compositions include optical fibers and optical waveguides.

  14. Gender differences in head-neck segment dynamic stabilization during head acceleration.

    PubMed

    Tierney, Ryan T; Sitler, Michael R; Swanik, C Buz; Swanik, Kathleen A; Higgins, Michael; Torg, Joseph

    2005-02-01

    Recent epidemiological research has revealed that gender differences exist in concussion incidence but no study has investigated why females may be at greater risk of concussion. Our purpose was to determine whether gender differences existed in head-neck segment kinematic and neuromuscular control variables responses to an external force application with and without neck muscle preactivation. Forty (20 females and 20 males) physically active volunteers participated in the study. The independent variables were gender, force application (known vs unknown), and force direction (forced flexion vs forced extension). The dependent variables were kinematic and EMG variables, head-neck segment stiffness, and head-neck segment flexor and extensor isometric strength. Statistical analyses consisted of multiple multivariate and univariate analyses of variance, follow-up univariate analyses of variance, and t-tests (P < or = 0.05). Gender differences existed in head-neck segment dynamic stabilization during head angular acceleration. Females exhibited significantly greater head-neck segment peak angular acceleration (50%) and displacement (39%) than males despite initiating muscle activity significantly earlier (SCM only) and using a greater percentage of their maximum head-neck segment muscle activity (79% peak activity and 117% muscle activity area). The head-neck segment angular acceleration differences may be because females exhibited significantly less isometric strength (49%), neck girth (30%), and head mass (43%), resulting in lower levels of head-neck segment stiffness (29%). For our subject demographic, the results revealed gender differences in head-neck segment dynamic stabilization during head acceleration in response to an external force application. Females exhibited significantly greater head-neck segment peak angular acceleration and displacement than males despite initiating muscle activity earlier (SCM only) and using a greater percentage of their maximum

  15. GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nguyen, Trung Dac

    2017-03-01

    The Tersoff potential is one of the empirical many-body potentials that has been widely used in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential involves three-body terms, which require much more arithmetic operations and data dependency. In this contribution, we have implemented the GPU-accelerated version of several variants of the Tersoff potential for LAMMPS, an open-source massively parallel Molecular Dynamics code. Compared to the existing MPI implementation in LAMMPS, the GPU implementation exhibits a better scalability and offers a speedup of 2.2X when run on 1000 compute nodes on the Titan supercomputer. On a single node, the speedup ranges from 2.0 to 8.0 times, depending on the number of atoms per GPU and hardware configurations. The most notable features of our GPU-accelerated version include its design for MPI/accelerator heterogeneous parallelism, its compatibility with other functionalities in LAMMPS, its ability to give deterministic results and to support both NVIDIA CUDA- and OpenCL-enabled accelerators. Our implementation is now part of the GPU package in LAMMPS and accessible for public use.

  16. Graphitization of Glassy Carbon after Compression at Room Temperature

    NASA Astrophysics Data System (ADS)

    Shiell, T. B.; McCulloch, D. G.; McKenzie, D. R.; Field, M. R.; Haberl, B.; Boehler, R.; Cook, B. A.; de Tomas, C.; Suarez-Martinez, I.; Marks, N. A.; Bradby, J. E.

    2018-05-01

    Glassy carbon is a technologically important material with isotropic properties that is nongraphitizing up to ˜3000 °C and displays complete or "superelastic" recovery from large compression. The pressure limit of these properties is not yet known. Here we use experiments and modeling to show permanent densification, and preferred orientation occurs in glassy carbon loaded to 45 GPa and above, where 45 GPa represents the limit to the superelastic and nongraphitizing properties of the material. The changes are explained by a transformation from its s p2 rich starting structure to a s p3 rich phase that reverts to fully s p2 bonded oriented graphite during pressure release.

  17. The viscoelastic behavior of notched glassy polymers

    NASA Technical Reports Server (NTRS)

    Crook, R. A.; Letton, Alan

    1993-01-01

    In the bulk, glassy polymers exhibit a nonlinear viscoelastic response during deformation. Stress or strain induced damage (i.e. crazing, microshear banding) results in the production of nonrecoverable work and observed nonlinearity. Stress or strain dependent shift factors have been used to mathematically model the mechanical behavior of these polymers. Glassy polymers that have been notched, may exhibit very different load displacement response compared to the same material under bulk deformation. If a sharp notch is introduced into the body then loaded, the load displacement trace may appear to be single-valued in the absence of viscoelasticity and crack growth. This suggests the volume of damaged material is small compared to the overall dimensions of the specimen. The ability to produce a single-valued load-load-line displacement trace through the use of the Correspondence Principle may prove to be useful for fracture of viscoelastic materials.

  18. Scalable Synthesis of Cholesteric Glassy Liquid Crystals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wallace, Jason U.; Shestopalov, Alexander; Kosc, Tanya

    2018-03-08

    Capable of non-absorbing circular polarization of unpolarized incident light, cholesteric glassy liquid crystals consisting of hybrid chiral-nematic pendants to volume-excluding cores are potentially useful for the fabrication of various robust optical devices. As illustrated in this study, the well-oriented glassy film of enantiomeric Bz3ChN, with a glass transition at 73 oC and a cholesteric-to-isotropic transition at 295 oC, exhibits a selective reflection band centered at approximately 410 nm, an exceptional set of properties well suited for optical device exploration. To enable sustainable, large-scale synthesis of this material class for widespread applications, a productive strategy has been established, requiring a meremore » three-step scheme with an overall yield, atom economy, and reaction mass efficiency at 34, 33 and 12 %, respectively. While amenable to improvements, the resultant green chemistry metrics are encouraging as the first attempt.« less

  19. The Erevan howardite: Petrology of glassy clasts and mineral chemistry

    NASA Technical Reports Server (NTRS)

    Nazarov, M. A.; Ariskin, A. A.

    1993-01-01

    The Erevan howardite is a polymict regolith breccia containing xenoliths of carbonaceous chondrites. In this work, we studied glassy clasts, which could be considered as primary quenched melts, and mineral chemistry of the breccia. The study reveals that the Erevan howardite consists of common rocks of the HED suite. However, unique glassy clasts, which are present in some eucritic melts, were identified. The mineral chemistry and the simulation of crystallization of the melts suggest that the compositions of the melts reflect those of some primary lithologies of EPB.

  20. Atomistic interpretation of the ac-dc crossover frequency in crystalline and glassy ionic conductors

    NASA Astrophysics Data System (ADS)

    Marple, M. A. T.; Avila-Paredes, H.; Kim, S.; Sen, S.

    2018-05-01

    A comprehensive analysis of the ionic dynamics in a wide variety of crystalline and glassy ionic conductors, obtained in recent studies using a combination of electrochemical impedance and nuclear magnetic resonance spectroscopic techniques, is presented. These results demonstrate that the crossover frequency, between the frequency-independent dc conductivity and the frequency-dependent ac conductivity, corresponds to the time scale of "successful" diffusive hops of the mobile ions between the trapping sites in the structure. These inter-site hops are typically compound in nature and consist of several elementary hops in the intervening region between the neighboring trapping sites.

  1. Atomistic interpretation of the ac-dc crossover frequency in crystalline and glassy ionic conductors.

    PubMed

    Marple, M A T; Avila-Paredes, H; Kim, S; Sen, S

    2018-05-28

    A comprehensive analysis of the ionic dynamics in a wide variety of crystalline and glassy ionic conductors, obtained in recent studies using a combination of electrochemical impedance and nuclear magnetic resonance spectroscopic techniques, is presented. These results demonstrate that the crossover frequency, between the frequency-independent dc conductivity and the frequency-dependent ac conductivity, corresponds to the time scale of "successful" diffusive hops of the mobile ions between the trapping sites in the structure. These inter-site hops are typically compound in nature and consist of several elementary hops in the intervening region between the neighboring trapping sites.

  2. Towards fast, rigorous and efficient conformational sampling of biomolecules: Advances in accelerated molecular dynamics.

    PubMed

    Doshi, Urmi; Hamelberg, Donald

    2015-05-01

    Accelerated molecular dynamics (aMD) has been proven to be a powerful biasing method for enhanced sampling of biomolecular conformations on general-purpose computational platforms. Biologically important long timescale events that are beyond the reach of standard molecular dynamics can be accessed without losing the detailed atomistic description of the system in aMD. Over other biasing methods, aMD offers the advantages of tuning the level of acceleration to access the desired timescale without any advance knowledge of the reaction coordinate. Recent advances in the implementation of aMD and its applications to small peptides and biological macromolecules are reviewed here along with a brief account of all the aMD variants introduced in the last decade. In comparison to the original implementation of aMD, the recent variant in which all the rotatable dihedral angles are accelerated (RaMD) exhibits faster convergence rates and significant improvement in statistical accuracy of retrieved thermodynamic properties. RaMD in conjunction with accelerating diffusive degrees of freedom, i.e. dual boosting, has been rigorously tested for the most difficult conformational sampling problem, protein folding. It has been shown that RaMD with dual boosting is capable of efficiently sampling multiple folding and unfolding events in small fast folding proteins. RaMD with the dual boost approach opens exciting possibilities for sampling multiple timescales in biomolecules. While equilibrium properties can be recovered satisfactorily from aMD-based methods, directly obtaining dynamics and kinetic rates for larger systems presents a future challenge. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Development of the Ni-based Metallic glassy bipolar plates for Proton Exchange Membrane Fuel Cell (PEMFC)

    NASA Astrophysics Data System (ADS)

    Yamaura, S.; Yokoyama, M.; Kimura, H. M.; Inoue, A.

    2009-01-01

    Alloy optimization in the Ni80-xCrxP16B4 (x = 9-30 at%) alloy system was conducted in order to achieve low Tg, Tx and a large ΔTx. From this study, the Ni65Cr15P16B4 glassy alloy was found to be the optimal alloy. The static and potentiodynamic corrosion behaviours of this alloy were measured. As a result of polarization measurements, it was found that the current density of the non-polished glassy alloy sample was smaller than that of a SUS316L sample. By contrast, the current density of the surface-polished glassy sample was slightly larger than that of the SUS316L sample in the voltage range of 0.3-0.8 V. A bipolar plate was successfully produced by hot-pressing the glassy alloy sheet in a supercooled liquid state. The I-V characteristics of a single cell with the glassy bipolar plates were measured.

  4. Optical and mechanical behaviors of glassy silicone networks derived from linear siloxane precursors

    NASA Astrophysics Data System (ADS)

    Jang, Heejun; Seo, Wooram; Kim, Hyungsun; Lee, Yoonjoo; Kim, Younghee

    2016-01-01

    Silicon-based inorganic polymers are promising materials as matrix materials for glass fiber composites because of their good process ability, transparency, and thermal property. In this study, for utilization as a matrix precursor for a glass-fiber-reinforced composite, glassy silicone networks were prepared via hydrosilylation of linear/pendant Si-H polysiloxanes and the C=C bonds of viny-lterminated linear/cyclic polysiloxanes. 13C nuclear magnetic resonance spectroscopy was used to determine the structure of the cross-linked states, and a thermal analysis was performed. To assess the mechanical properties of the glassy silicone networks, we performed nanoindentation and 4-point bending tests. Cross-linked networks derived from siloxane polymers are thermally and optically more stable at high temperatures. Different cross-linking agents led to final networks with different properties due to differences in the molecular weights and structures. After stepped postcuring, the Young's modulus and the hardness of the glassy silicone networks increased; however, the brittleness also increased. The characteristics of the cross-linking agent played an important role in the functional glassy silicone networks.

  5. Voltammetric pH sensing using carbon electrodes: glassy carbon behaves similarly to EPPG.

    PubMed

    Lu, Min; Compton, Richard G

    2014-09-21

    Developing and building on recent work based on a simple sensor for pH determination using unmodified edge plane pyrolytic graphite (EPPG) electrodes, we present a voltammetric method for pH determination using a bare unmodified glassy carbon (GC) electrode. By exploiting the pH sensitive nature of quinones present on carbon edge-plane like sites within the GC, we show how GC electrodes can be used to measure pH. The electro-reduction of surface quinone groups on the glassy carbon electrode was characterised using cyclic voltammetry (CV) and optimised with square-wave voltammetry (SWV) at 298 K and 310 K. At both temperatures, a linear correlation was observed, corresponding to a 2 electron, 2 proton Nernstian response over the aqueous pH range 1.0 to 13.1. As such, unmodified glassy carbon electrodes are seen to be pH dependent, and the Nernstian response suggests its facile use for pH sensing. Given the widespread use of glassy carbon electrodes in electroanalysis, the approach offers a method for the near-simultaneous measurement and monitoring of pH during such analyses.

  6. Scalable Synthesis of Cholesteric Glassy Liquid Crystals

    DOE PAGES

    Wallace, Jason U.; Shestopalov, Alexander; Kosc, Tanya; ...

    2018-03-15

    Capable of non-absorbing circular polarization of unpolarized incident light, cholesteric glassy liquid crystals consisting of hybrid chiral-nematic pendants to volume-excluding cores are potentially useful for the fabrication of various robust optical devices. As illustrated in this study, the well-oriented glassy film of enantiomeric Bz3ChN, with a glass transition at 73 °C and a cholesteric-to-isotropic transition at 295 °C, exhibits a selective reflection band centered at approximately 410 nm, an exceptional set of properties well suited for optical device exploration. To enable sustainable, large-scale synthesis of this material class for widespread applications, a productive strategy has been established, requiring a meremore » three-step scheme with an overall yield, atom economy, and reaction mass efficiency at 34%, 33% and 12%, respectively. Lastly, while amenable to improvements, the resultant green chemistry metrics are encouraging as the first attempt.« less

  7. Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state.

    PubMed

    Mathioudakis, I G; Vogiatzis, G G; Tzoumanekas, C; Theodorou, D N

    2016-09-28

    The interaction energetics, molecular packing, entanglement network properties, segmental dynamics, and elastic constants of atactic polystyrene-amorphous silica nanocomposites in the molten and the glassy state are studied via molecular simulations using two interconnected levels of representation: (a) a coarse-grained one, wherein each polystyrene repeat unit is mapped onto a single "superatom" and the silica nanoparticle is viewed as a solid sphere. Equilibration at all length scales at this level is achieved via connectivity-altering Monte Carlo simulations. (b) A united-atom (UA) level, wherein the polymer chains are represented in terms of a united-atom forcefield and the silica nanoparticle is represented in terms of a simplified, fully atomistic model. Initial configurations for UA molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. By analysing microcanonical UA MD trajectories, the polymer density profile is studied and the polymer is found to exhibit layering in the vicinity of the nanoparticle surface. An estimate of the enthalpy of mixing between polymer and nanoparticles, derived from the UA simulations, compares favourably against available experimental values. The dynamical behaviour of polystyrene (in neat and filled melt systems) is characterized in terms of bond orientation and dihedral angle time autocorrelation functions. At low concentration in the molten polymer matrix, silica nanoparticles are found to cause a slight deceleration of the segmental dynamics close to their surface compared to the bulk polymer. Well-equilibrated coarse-grained long-chain configurations are reduced to entanglement networks via topological analysis with the CReTA algorithm, yielding a slightly lower density of entanglements in the filled than in the neat systems. UA melt configurations are glassified by MD cooling. The elastic moduli of the resulting glassy nanocomposites are computed through an

  8. Increasing the power of accelerated molecular dynamics methods and plans to exploit the coming exascale

    NASA Astrophysics Data System (ADS)

    Voter, Arthur

    Many important materials processes take place on time scales that far exceed the roughly one microsecond accessible to molecular dynamics simulation. Typically, this long-time evolution is characterized by a succession of thermally activated infrequent events involving defects in the material. In the accelerated molecular dynamics (AMD) methodology, known characteristics of infrequent-event systems are exploited to make reactive events take place more frequently, in a dynamically correct way. For certain processes, this approach has been remarkably successful, offering a view of complex dynamical evolution on time scales of microseconds, milliseconds, and sometimes beyond. We have recently made advances in all three of the basic AMD methods (hyperdynamics, parallel replica dynamics, and temperature accelerated dynamics (TAD)), exploiting both algorithmic advances and novel parallelization approaches. I will describe these advances, present some examples of our latest results, and discuss what should be possible when exascale computing arrives in roughly five years. Funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, and by the Los Alamos Laboratory Directed Research and Development program.

  9. Thermodynamic Modeling of Gas Transport in Glassy Polymeric Membranes.

    PubMed

    Minelli, Matteo; Sarti, Giulio Cesare

    2017-08-19

    Solubility and permeability of gases in glassy polymers have been considered with the aim of illustrating the applicability of thermodynamically-based models for their description and prediction. The solubility isotherms are described by using the nonequilibrium lattice fluid (NELF) (model, already known to be appropriate for nonequilibrium glassy polymers, while the permeability isotherms are described through a general transport model in which diffusivity is the product of a purely kinetic factor, the mobility coefficient, and a thermodynamic factor. The latter is calculated from the NELF model and mobility is considered concentration-dependent through an exponential relationship containing two parameters only. The models are tested explicitly considering solubility and permeability data of various penetrants in three glassy polymers, PSf, PPh and 6FDA-6FpDA, selected as the reference for different behaviors. It is shown that the models are able to calculate the different behaviors observed, and in particular the permeability dependence on upstream pressure, both when it is decreasing as well as when it is increasing, with no need to invoke the onset of additional plasticization phenomena. The correlations found between polymer and penetrant properties with the two parameters of the mobility coefficient also lead to the predictive ability of the transport model.

  10. Thermodynamic Modeling of Gas Transport in Glassy Polymeric Membranes

    PubMed Central

    Minelli, Matteo; Sarti, Giulio Cesare

    2017-01-01

    Solubility and permeability of gases in glassy polymers have been considered with the aim of illustrating the applicability of thermodynamically-based models for their description and prediction. The solubility isotherms are described by using the nonequilibrium lattice fluid (NELF) (model, already known to be appropriate for nonequilibrium glassy polymers, while the permeability isotherms are described through a general transport model in which diffusivity is the product of a purely kinetic factor, the mobility coefficient, and a thermodynamic factor. The latter is calculated from the NELF model and mobility is considered concentration-dependent through an exponential relationship containing two parameters only. The models are tested explicitly considering solubility and permeability data of various penetrants in three glassy polymers, PSf, PPh and 6FDA-6FpDA, selected as the reference for different behaviors. It is shown that the models are able to calculate the different behaviors observed, and in particular the permeability dependence on upstream pressure, both when it is decreasing as well as when it is increasing, with no need to invoke the onset of additional plasticization phenomena. The correlations found between polymer and penetrant properties with the two parameters of the mobility coefficient also lead to the predictive ability of the transport model. PMID:28825619

  11. Electron-beam dynamics for an advanced flash-radiography accelerator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ekdahl, Carl August Jr.

    2015-06-22

    Beam dynamics issues were assessed for a new linear induction electron accelerator. Special attention was paid to equilibrium beam transport, possible emittance growth, and beam stability. Especially problematic would be high-frequency beam instabilities that could blur individual radiographic source spots, low-frequency beam motion that could cause pulse-to-pulse spot displacement, and emittance growth that could enlarge the source spots. Beam physics issues were examined through theoretical analysis and computer simulations, including particle-in cell (PIC) codes. Beam instabilities investigated included beam breakup (BBU), image displacement, diocotron, parametric envelope, ion hose, and the resistive wall instability. Beam corkscrew motion and emittance growth frommore » beam mismatch were also studied. It was concluded that a beam with radiographic quality equivalent to the present accelerators at Los Alamos will result if the same engineering standards and construction details are upheld.« less

  12. Determination of Fracture Patterns in Glass and Glassy Polymers.

    PubMed

    Baca, Allison C; Thornton, John I; Tulleners, Frederic A

    2016-01-01

    The study of fractures of glass, glassy-type materials, and plastic has long been of interest to the forensic community. The focus of this interest has been the use of glass and polymer fractures to associate items of evidence under the assumption that each fracture is different. Generally, it is well-accepted that deviations exist; however, the emphasis has been on classifying and predicting fracture rather than determining that each fracture is different. This study documented the controlled fracture patterns of 60 glass panes, 60 glass bottles, and 60 plastic tail light lens covers using both dynamic impact and static pressure methods under closely controlled conditions. Each pattern was intercompared, and based on the limited specimens tested in this study, the results illustrate that the fracture patterns are different. Further repetitive studies, under controlled conditions, will be needed to provide more statistical significance to the theory that each fracture forms a nonreproducible fracture pattern. © 2015 American Academy of Forensic Sciences.

  13. Playback interference of glassy-winged sharp shooter communication

    USDA-ARS?s Scientific Manuscript database

    Animal communication is vital to reproduction, particularly for securing a mate. Insects commonly communicate by exchanging vibrational signals that are transmitted through host plants. The glassy-winged sharpshooter (GWSS), Homalodisca vitripennis, is an important vector of Xylella fastidiosa, a pl...

  14. Mating interference of glassy-winged sharpshooters, Homalodisca vitripennis

    USDA-ARS?s Scientific Manuscript database

    Animal signaling is a complex behavior that is influenced by abiotic and biotic factors of the environment. Glassy-winged sharpshooters (GWSS), Homalodisca vitripennis (Hemiptera: Cicadellidae), primarily use vibrational signaling for courtship. Because GWSS is a major pest, transmitting the plant ...

  15. Glassy selenium at high pressure: Le Chatelier's principle still works

    NASA Astrophysics Data System (ADS)

    Brazhkin, V. V.; Tsiok, O. B.

    2017-10-01

    Selenium is the only easily vitrified elementary substance. Numerous experimental studies of glassy Se (g -Se) at high pressures show a large spread in the data on the compressibility and electrical resistivity of g -Se. Furthermore, H. Liu et al. [Proc. Natl. Acad. Sci. USA 105, 13229 (2008), 10.1073/pnas.0806857105] have arrived at the surprising conclusion that the volume of glass increases during pressure-induced crystallization. We have performed high-precision measurements of the specific volume and electrical resistivity of glassy selenium (g -Se) at high hydrostatic pressures up to 9 GPa. The measured bulk modulus at normal pressure is B =(9.0 5 ±0.15 ) GPa and its pressure derivative is BP'=6.4 ±0.2 . In the pressure range P <3 GPa, glassy selenium has an anomalously large negative second derivative of the bulk modulus. The electrical resistivity of g -Se decreases almost exponentially with increasing pressure and reaches 20 Ω cm at a pressure of 8.75 GPa. The inelastic behavior and weak relaxation of the volume for g -Se begin at pressures above 3.5 GPa; the volume and logarithm of the electrical resistivity relax significantly (logarithmically with the time) at pressures above 8 GPa. Bulk measurements certainly indicate that the volume of g -Se glass in the crystallization pressure range is larger than the volumes of both appearing crystalline phases (by 2% and 4%). Therefore, the "volume expansion phenomenon" suggested in [H. Liu et al., Proc. Natl. Acad. Sci. USA 105, 13229 (2008), 10.1073/pnas.0806857105] is not observed, and the pressure-induced crystallization of glassy selenium is consistent with the laws of thermodynamics.

  16. Glassy materials for lithium batteries: electrochemical properties and devices performances

    NASA Astrophysics Data System (ADS)

    Duclot, Michel; Souquet, Jean-Louis

    Amorphous or glassy materials may be used as electrolyte or electrode materials for lithium primary or secondary batteries. A first generation proceeded from classical coin cells in which the organic electrolyte was replaced by a high lithium conductive glassy electrolyte. The solid components were assembled under isostatic pressure. The main advantages of such cells are a good storage stability and ability to operate until 200°C. Nevertheless, the high resistivity of the glassy electrolyte below room temperature and a limited depth for charge and discharge cycles makes these cells not competitive compared to conventional lithium-ion batteries. More promising, are the thin films solid state microbatteries realised by successive depositions of electrodes and electrolyte. The low resistance of the electrolyte amorphous layer allows cycling at temperatures as low as -10°C. The total thickness of thin film batteries, including packaging is less than 100 μm. A capacity of about 100 μAh cm -2 with over 10 4 charge-discharge cycles at 90% in depth of discharge is well suited for energy independent smart cards or intelligent labels, which represent for these devices a large and unrivalled market.

  17. Soil dynamics and accelerated erosion: a sensitivity analysis of the LPJ Dynamic vegetation model

    NASA Astrophysics Data System (ADS)

    Bouchoms, Samuel; Van Oost, Kristof; Vanacker, Veerle; Kaplan, Jed O.; Vanwalleghem, Tom

    2013-04-01

    It is widely accepted that humans have become a major geomorphic force by disturbing natural vegetation patterns. Land conversion for agriculture purposes removes the protection of soils by the natural vegetation and leads to increased soil erosion by one to two orders of magnitude, breaking the balance that exists between the loss of soils and its production. Accelerated erosion and deposition have a strong influence on evolution and heterogeneity of basic soil characteristics (soil thickness, hydrology, horizon development,…) as well as on organic matter storage and cycling. Yet, since they are operating at a long time scale, those processes are not represented in state-of-art Dynamic Global Vegetation Models, which is a clear lack when exploring vegetation dynamics over past centuries. The main objectives of this paper are (i) to test the sensitivity of a Dynamic Global Vegetation Model, in terms of NPP and organic matter turnover, variations in state variables in response to accelerated erosion and (ii) to assess the performance of the model under the impact of erosion for a case-study in Central Spain. We evaluated the Lund-Postdam-Jena Dynamic Vegetation Model (LPJ DVGM) (Sitch et al, 2003) which simulates vegetation growth and carbon pools at the surface and in the soil based on climatic, pedologic and topographic variables. We assessed its reactions to changes in key soil properties that are affected by erosion such as texture and soil depth. We present the results of where we manipulated soil texture and bulk density while keeping the environmental drivers of climate, slope and altitude constant. For parameters exhibiting a strong control on NPP or SOM, a factorial analysis was conducted to test for interaction effects. The simulations show an important dependence on the clay content, especially for the slow cycling carbon pools and the biomass production, though the underground litter seems to be mostly influenced by the silt content. The fast cycling C

  18. Comment on ``Glassy Potts model: A disordered Potts model without a ferromagnetic phase''

    NASA Astrophysics Data System (ADS)

    Carlucci, Domenico M.

    1999-10-01

    We report the equivalence of the ``glassy Potts model,'' recently introduced by Marinari et al. and the ``chiral Potts model'' investigated by Nishimori and Stephen. Both models do not exhibit any spontaneous magnetization at low temperature, differently from the ordinary glass Potts model. The phase transition of the glassy Potts model is easily interpreted as the spin-glass transition of the ordinary random Potts model.

  19. Two Glass Transitions Associated to Different Dynamic Disorders in the Nematic Glassy State of a Non-Symmetric Liquid Crystal Dimer Dopped with γ-Alumina Nanoparticles

    PubMed Central

    Diez-Berart, Sergio; López, David O.; Salud, Josep; Diego, José Antonio; Sellarès, Jordi; Robles-Hernández, Beatriz; de la Fuente, María Rosario; Ros, María Blanca

    2015-01-01

    In the present work, the nematic glassy state of the non-symmetric LC dimer α-(4-cyanobiphenyl-4′-yloxy)-ω-(1-pyrenimine-benzylidene-4′-oxy) undecane is studied by means of calorimetric and dielectric measurements. The most striking result of the work is the presence of two different glass transition temperatures: one due to the freezing of the flip-flop motions of the bulkier unit of the dimer and the other, at a lower temperature, related to the freezing of the flip-flop and precessional motions of the cyanobiphenyl unit. This result shows the fact that glass transition is the consequence of the freezing of one or more coupled dynamic disorders and not of the disordered phase itself. In order to avoid crystallization when the bulk sample is cooled down, the LC dimer has been confined via the dispersion of γ-alumina nanoparticles, in several concentrations.

  20. Electron-Beam Dynamics for an Advanced Flash-Radiography Accelerator

    DOE PAGES

    Ekdahl, Carl

    2015-11-17

    Beam dynamics issues were assessed for a new linear induction electron accelerator being designed for multipulse flash radiography of large explosively driven hydrodynamic experiments. Special attention was paid to equilibrium beam transport, possible emittance growth, and beam stability. Especially problematic would be high-frequency beam instabilities that could blur individual radiographic source spots, low-frequency beam motion that could cause pulse-to-pulse spot displacement, and emittance growth that could enlarge the source spots. Furthermore, beam physics issues were examined through theoretical analysis and computer simulations, including particle-in-cell codes. Beam instabilities investigated included beam breakup, image displacement, diocotron, parametric envelope, ion hose, and themore » resistive wall instability. The beam corkscrew motion and emittance growth from beam mismatch were also studied. It was concluded that a beam with radiographic quality equivalent to the present accelerators at Los Alamos National Laboratory will result if the same engineering standards and construction details are upheld.« less

  1. Accelerated molecular dynamics simulations of protein folding.

    PubMed

    Miao, Yinglong; Feixas, Ferran; Eun, Changsun; McCammon, J Andrew

    2015-07-30

    Folding of four fast-folding proteins, including chignolin, Trp-cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred-of-microsecond timescale conventional molecular dynamics (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding of the four proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2-2.1 Å of the native NMR or X-ray crystal structures. Free energy profiles calculated through improved reweighting of the aMD simulations using cumulant expansion to the second-order are in good agreement with those obtained from cMD simulations. This allows us to identify distinct conformational states (e.g., unfolded and intermediate) other than the native structure and the protein folding energy barriers. Detailed analysis of protein secondary structures and local key residue interactions provided important insights into the protein folding pathways. Furthermore, the selections of force fields and aMD simulation parameters are discussed in detail. Our work shows usefulness and accuracy of aMD in studying protein folding, providing basic references in using aMD in future protein-folding studies. © 2015 Wiley Periodicals, Inc.

  2. Locally adaptive parallel temperature accelerated dynamics method

    NASA Astrophysics Data System (ADS)

    Shim, Yunsic; Amar, Jacques G.

    2010-03-01

    The recently-developed temperature-accelerated dynamics (TAD) method [M. Sørensen and A.F. Voter, J. Chem. Phys. 112, 9599 (2000)] along with the more recently developed parallel TAD (parTAD) method [Y. Shim et al, Phys. Rev. B 76, 205439 (2007)] allow one to carry out non-equilibrium simulations over extended time and length scales. The basic idea behind TAD is to speed up transitions by carrying out a high-temperature MD simulation and then use the resulting information to obtain event times at the desired low temperature. In a typical implementation, a fixed high temperature Thigh is used. However, in general one expects that for each configuration there exists an optimal value of Thigh which depends on the particular transition pathways and activation energies for that configuration. Here we present a locally adaptive high-temperature TAD method in which instead of using a fixed Thigh the high temperature is dynamically adjusted in order to maximize simulation efficiency. Preliminary results of the performance obtained from parTAD simulations of Cu/Cu(100) growth using the locally adaptive Thigh method will also be presented.

  3. 1985 Particle Accelerator Conference: Accelerator Engineering and Technology, 11th, Vancouver, Canada, May 13-16, 1985, Proceedings

    NASA Astrophysics Data System (ADS)

    Strathdee, A.

    1985-10-01

    The topics discussed are related to high-energy accelerators and colliders, particle sources and electrostatic accelerators, controls, instrumentation and feedback, beam dynamics, low- and intermediate-energy circular accelerators and rings, RF and other acceleration systems, beam injection, extraction and transport, operations and safety, linear accelerators, applications of accelerators, radiation sources, superconducting supercolliders, new acceleration techniques, superconducting components, cryogenics, and vacuum. Accelerator and storage ring control systems are considered along with linear and nonlinear orbit theory, transverse and longitudinal instabilities and cures, beam cooling, injection and extraction orbit theory, high current dynamics, general beam dynamics, and medical and radioisotope applications. Attention is given to superconducting RF structures, magnet technology, superconducting magnets, and physics opportunities with relativistic heavy ion accelerators.

  4. Observation of glassy state relaxation during annealing of frozen sugar solutions by X-ray computed tomography.

    PubMed

    Nakagawa, Kyuya; Tamiya, Shinri; Do, Gabsoo; Kono, Shinji; Ochiai, Takaaki

    2018-06-01

    Glassy phase formation in a frozen product determines various properties of the freeze-dried products. When an aqueous solution is subjected to freezing, a glassy phase forms as a consequence of freeze-concentration. During post-freezing annealing, the relaxation of the glassy phase and the ripening of ice crystals (i.e. Ostwald ripening) spontaneously occur, where the kinetics are controlled by the annealing and glass transition temperatures. This study was motivated to observe the progress of glassy state relaxation separate from ice coarsening during annealing. X-ray computed tomography (CT) was used to observe a frozen and post-freezing annealed solutions by using monochromatized X-ray from the synchrotron radiation. CT images were successfully obtained, and the frozen matrix were analyzed based on the gray level values that were equivalent to the linear X-ray attenuation coefficients of the observed matters. The CT images obtained from rapidly frozen sucrose and dextrin solutions with different concentrations gave clear linear relationships between the linear X-ray attenuation coefficients values and the solute concentrations. It was confirmed that the glassy state relaxation progressed as increasing annealing time, and this trend was larger in the order of the glass transition temperature of the maximally freeze-concentrated phase. The sucrose-water system required nearly 20 h of annealing time at -5 °C for the completion of the glassy phase relaxation, whereas dextrin-water systems required much longer periods because of their higher glass transition temperatures. The trends of ice coarsening, however, did not perfectly correspond to the trends of the relaxation, suggesting that the glassy phase relaxation and Ostwald ripening would jointly control the ice crystal growth/ripening kinetics, and the dominant mechanism differed by the annealing stage. Copyright © 2018 Elsevier B.V. All rights reserved.

  5. Accelerated Testing of Polymeric Composites Using the Dynamic Mechanical Analyzer

    NASA Technical Reports Server (NTRS)

    Abdel-Magid, Becky M.; Gates, Thomas S.

    2000-01-01

    Creep properties of IM7/K3B composite material were obtained using three accelerated test methods at elevated temperatures. Results of flexural creep tests using the dynamic mechanical analyzer (DMA) were compared with results of conventional tensile and compression creep tests. The procedures of the three test methods are described and the results are presented. Despite minor differences in the time shift factor of the creep compliance curves, the DMA results compared favorably with the results from the tensile and compressive creep tests. Some insight is given into establishing correlations between creep compliance in flexure and creep compliance in tension and compression. It is shown that with careful consideration of the limitations of flexure creep, a viable and reliable accelerated test procedure can be developed using the DMA to obtain the viscoelastic properties of composites in extreme environments.

  6. Accelerators (4/5)

    ScienceCinema

    Metral, Elias

    2017-12-09

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  7. Accelerators (5/5)

    ScienceCinema

    None

    2018-05-16

    1a) Introduction and motivation; 1b) History and accelerator types; 2) Transverse beam dynamics; 3a) Longitudinal beam dynamics; 3b) Figure of merit of a synchrotron/collider; 3c) Beam control; 4) Main limiting factors; 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  8. Quantifying glassy and crystalline basalt partitioning in the oceanic crust

    NASA Astrophysics Data System (ADS)

    Moore, Rachael; Ménez, Bénédicte

    2016-04-01

    The upper layers of the oceanic crust are predominately basaltic rock, some of which hosts microbial life. Current studies of microbial life within the ocean crust mainly focus on the sedimentary rock fraction, or those organisms found within glassy basalts while the potential habitability of crystalline basalts are poorly explored. Recently, there has been recognition that microbial life develops within fractures and grain boundaries of crystalline basalts, therefore estimations of total biomass within the oceanic crust may be largely under evaluated. A deeper understanding of the bulk composition and fractionation of rocks within the oceanic crust is required before more accurate estimations of biomass can be made. To augment our understanding of glassy and crystalline basalts within the oceanic crust we created two end-member models describing basalt fractionation: a pillow basalt with massive, or sheet, flows crust and a pillow basalt with sheeted dike crust. Using known measurements of massive flow thickness, dike thickness, chilled margin thickness, pillow lava size, and pillow lava glass thickness, we have calculated the percentage of glassy versus crystalline basalts within the oceanic crust for each model. These models aid our understanding of textural fractionation within the oceanic crust, and can be applied with bioenergetics models to better constrain deep biomass estimates.

  9. Evidence for the absence of enzymatic reactions in the glassy state. A case study of xanthophyll cycle pigments in the desiccation-tolerant moss Syntrichia ruralis

    PubMed Central

    Fernández-Marín, Beatriz; Kranner, Ilse; Sebastián, María San; Artetxe, Unai; Laza, José Manuel; Vilas, José Luis; Pritchard, Hugh W.; Nadajaran, Jayanthi; Míguez, Fátima; Becerril, José María; García-Plazaola, José Ignacio

    2013-01-01

    Desiccation-tolerant plants are able to withstand dehydration and resume normal metabolic functions upon rehydration. These plants can be dehydrated until their cytoplasm enters a ‘glassy state’ in which molecular mobility is severely reduced. In desiccation-tolerant seeds, longevity can be enhanced by drying and lowering storage temperature. In these conditions, they still deteriorate slowly, but it is not known if deteriorative processes include enzyme activity. The storage stability of photosynthetic organisms is less studied, and no reports are available on the glassy state in photosynthetic tissues. Here, the desiccation-tolerant moss Syntrichia ruralis was dehydrated at either 75% or <5% relative humidity, resulting in slow (SD) or rapid desiccation (RD), respectively, and different residual water content of the desiccated tissues. The molecular mobility within dry mosses was assessed through dynamic mechanical thermal analysis, showing that at room temperature only rapidly desiccated samples entered the glassy state, whereas slowly desiccated samples were in a ‘rubbery’ state. Violaxanthin cycle activity, accumulation of plastoglobules, and reorganization of thylakoids were observed upon SD, but not upon RD. Violaxanthin cycle activity critically depends on the activity of violaxanthin de-epoxidase (VDE). Hence, it is proposed that enzymatic activity occurred in the rubbery state (after SD), and that in the glassy state (after RD) no VDE activity was possible. Furthermore, evidence is provided that zeaxanthin has some role in recovery apparently independent of its role in non-photochemical quenching of chlorophyll fluorescence. PMID:23761488

  10. Dynamical Heterogeneity in Granular Fluids and Structural Glasses

    NASA Astrophysics Data System (ADS)

    Avila, Karina E.

    Our current understanding of the dynamics of supercooled liquids and other similar slowly evolving (glassy) systems is rather limited. One aspect that is particularly poorly understood is the origin and behavior of the strong non trivial fluctuations that appear in the relaxation process toward equilibrium. Glassy systems and granular systems both present regions of particles moving cooperatively and at different rates from other regions. This phenomenon is known as spatially heterogeneous dynamics. A detailed explanation of this phenomenon may lead to a better understanding of the slow relaxation process, and perhaps it could even help to explain the presence of the glass transition. This dissertation concentrates on studying dynamical heterogeneity by analyzing simulation data for models of granular materials and structural glasses. For dissipative granular fluids, the growing behavior of dynamical heterogeneities is studied for different densities and different degrees of inelasticity in the particle collisions. The correlated regions are found to grow rapidly as the system approaches dynamical arrest. Their geometry is conserved even when probing at different cutoff length in the correlation function or when the energy dissipation in the system is increased. For structural glasses, I test a theoretical framework that models dynamical heterogeneity as originated in the presence of Goldstone modes, which emerge from a broken continuous time reparametrization symmetry. This analysis is based on quantifying the size and the spatial correlations of fluctuations in the time variable and of other kinds of fluctuations. The results obtained here agree with the predictions of the hypothesis. In particular, the fluctuations associated to the time reparametrization invariance become stronger for low temperatures, long timescales, and large coarse graining lengths. Overall, this research points to dynamical heterogeneity to be described for granular systems similarly than

  11. Broadband nanoindentation of glassy polymers: Part II. Viscoplasticity

    Treesearch

    Joseph E. Jakes; Rod S. Lakes; Don S. Stone

    2012-01-01

    The relationship between hardness and flow stress in glassy polymers is examined. Materials studied include poly(methylmethacrylate), polystyrene, and polycarbonate. Properties are strongly rate dependent, so broadband nanoindentation creep (BNC) is used to measure hardness across a broad range of indentation strain rates (10-4 to 10 s

  12. Synthesis and characterization of Ag+ ion conducting glassy electrolytes

    NASA Astrophysics Data System (ADS)

    Chandra, Angesh; Bhatt, Alok; Chandra, Archana

    2013-07-01

    Synthesis and characterization of new Ag+ ion conducting glassy systems: x[0.75AgI:0.25AgC1]: (1 - x)[Ag2O:P2O5], where 0.1 < x < 1 in molar weight fraction, are reported. The present glassy electrolytes have been synthesized by melt-quench technique using a high-speed twin roller-quencher. An alternate host salt: "quenched [0.75AgI:0.25AgC1] mixed system/solid solution", has been used in place of the traditional host AgI. The compositional dependence conductivity studies on the glassy systems: x[0.75AgI:0.25AgC1]:(1 - x)[Ag2O:P2O5] as well as xAgI:(1 - x)[Ag2O:P2O5] prepared identically, indicated that the composition at x = 0.75 exhibited the highest room temperature conductivity (σ ~ 5.5 x 10-3 S cm-1). The composition: 0.75[0.75AgI:0.25AgC1]:0.25[Ag2O:P2O5] has been referred to as optimum conducting composition (OCC). The some basic ion transport parameters viz. ionic conductivity (σ), ionic mobility (μ), mobile ion concentration (n), ionic drift velocity (vd), ion transference number (tion) and activation energy (Ea) values have been characterized with the help of various experimental techniques. A solid state battery was fabricated and its basic cell parameters calculated.

  13. TADSim: Discrete Event-based Performance Prediction for Temperature Accelerated Dynamics

    DOE PAGES

    Mniszewski, Susan M.; Junghans, Christoph; Voter, Arthur F.; ...

    2015-04-16

    Next-generation high-performance computing will require more scalable and flexible performance prediction tools to evaluate software--hardware co-design choices relevant to scientific applications and hardware architectures. Here, we present a new class of tools called application simulators—parameterized fast-running proxies of large-scale scientific applications using parallel discrete event simulation. Parameterized choices for the algorithmic method and hardware options provide a rich space for design exploration and allow us to quickly find well-performing software--hardware combinations. We demonstrate our approach with a TADSim simulator that models the temperature-accelerated dynamics (TAD) method, an algorithmically complex and parameter-rich member of the accelerated molecular dynamics (AMD) family ofmore » molecular dynamics methods. The essence of the TAD application is captured without the computational expense and resource usage of the full code. We accomplish this by identifying the time-intensive elements, quantifying algorithm steps in terms of those elements, abstracting them out, and replacing them by the passage of time. We use TADSim to quickly characterize the runtime performance and algorithmic behavior for the otherwise long-running simulation code. We extend TADSim to model algorithm extensions, such as speculative spawning of the compute-bound stages, and predict performance improvements without having to implement such a method. Validation against the actual TAD code shows close agreement for the evolution of an example physical system, a silver surface. Finally, focused parameter scans have allowed us to study algorithm parameter choices over far more scenarios than would be possible with the actual simulation. This has led to interesting performance-related insights and suggested extensions.« less

  14. Shear banding leads to accelerated aging dynamics in a metallic glass

    NASA Astrophysics Data System (ADS)

    Küchemann, Stefan; Liu, Chaoyang; Dufresne, Eric M.; Shin, Jeremy; Maaß, Robert

    2018-01-01

    Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. Using site-specific x-ray photon correlation spectroscopy, we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretched exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. These insights highlight how a ubiquitous nanoscale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.

  15. Graphene oxide-mediated electrochemistry of glucose oxidase on glassy carbon electrodes.

    PubMed

    Castrignanò, Silvia; Valetti, Francesca; Gilardi, Gianfranco; Sadeghi, Sheila J

    2016-01-01

    Glucose oxidase (GOD) was immobilized on glassy carbon electrodes in the presence of graphene oxide (GO) as a model system for the interaction between GO and biological molecules. Lyotropic properties of didodecyldimethylammonium bromide (DDAB) were used to stabilize the enzymatic layer on the electrode surface resulting in a markedly improved electrochemical response of the immobilized GOD. Transmission electron microscopy images of the GO with DDAB confirmed the distribution of the GO in a two-dimensional manner as a foil-like material. Although it is known that glassy carbon surfaces are not ideal for hydrogen peroxide detection, successful chronoamperometric titrations of the GOD in the presence of GO with β-d-glucose were performed on glassy carbon electrodes, whereas no current response was detected upon β-d-glucose addition in the absence of GO. The GOD-DDAB-GO system displayed a high turnover efficiency and substrate affinity as a glucose biosensor. The simplicity and ease of the electrode preparation procedure of this GO/DDAB system make it a good candidate for immobilizing other biomolecules for fabrication of amperometric biosensors. © 2015 International Union of Biochemistry and Molecular Biology, Inc.

  16. Network approach towards understanding the crazing in glassy amorphous polymers

    NASA Astrophysics Data System (ADS)

    Venkatesan, Sudarkodi; Vivek-Ananth, R. P.; Sreejith, R. P.; Mangalapandi, Pattulingam; Hassanali, Ali A.; Samal, Areejit

    2018-04-01

    We have used molecular dynamics to simulate an amorphous glassy polymer with long chains to study the deformation mechanism of crazing and associated void statistics. The Van der Waals interactions and the entanglements between chains constituting the polymer play a crucial role in crazing. Thus, we have reconstructed two underlying weighted networks, namely, the Van der Waals network and the entanglement network from polymer configurations extracted from the molecular dynamics simulation. Subsequently, we have performed graph-theoretic analysis of the two reconstructed networks to reveal the role played by them in the crazing of polymers. Our analysis captured various stages of crazing through specific trends in the network measures for Van der Waals networks and entanglement networks. To further corroborate the effectiveness of network analysis in unraveling the underlying physics of crazing in polymers, we have contrasted the trends in network measures for Van der Waals networks and entanglement networks in the light of stress-strain behaviour and voids statistics during deformation. We find that the Van der Waals network plays a crucial role in craze initiation and growth. Although, the entanglement network was found to maintain its structure during craze initiation stage, it was found to progressively weaken and undergo dynamic changes during the hardening and failure stages of crazing phenomena. Our work demonstrates the utility of network theory in quantifying the underlying physics of polymer crazing and widens the scope of applications of network science to characterization of deformation mechanisms in diverse polymers.

  17. Broadband nanoindentation of glassy polymers: Part I Viscoelasticity

    Treesearch

    Joesph E. Jakes; Rod S. Lakes; Don S. Stone

    2012-01-01

    Protocols are developed to assess viscoelastic moduli from unloading slopes in Berkovich nanoindentation across four orders of magnitude in time scale (0.01-100 s unloading time). Measured viscoelastic moduli of glassy polymers poly(methyl methacrylate), polystyrene, and polycarbonate follow the same trends with frequency (1/unloading time) as viscoelastic moduli...

  18. Glassy dynamics in three-dimensional embryonic tissues

    PubMed Central

    Schötz, Eva-Maria; Lanio, Marcos; Talbot, Jared A.; Manning, M. Lisa

    2013-01-01

    Many biological tissues are viscoelastic, behaving as elastic solids on short timescales and fluids on long timescales. This collective mechanical behaviour enables and helps to guide pattern formation and tissue layering. Here, we investigate the mechanical properties of three-dimensional tissue explants from zebrafish embryos by analysing individual cell tracks and macroscopic mechanical response. We find that the cell dynamics inside the tissue exhibit features of supercooled fluids, including subdiffusive trajectories and signatures of caging behaviour. We develop a minimal, three-parameter mechanical model for these dynamics, which we calibrate using only information about cell tracks. This model generates predictions about the macroscopic bulk response of the tissue (with no fit parameters) that are verified experimentally, providing a strong validation of the model. The best-fit model parameters indicate that although the tissue is fluid-like, it is close to a glass transition, suggesting that small changes to single-cell parameters could generate a significant change in the viscoelastic properties of the tissue. These results provide a robust framework for quantifying and modelling mechanically driven pattern formation in tissues. PMID:24068179

  19. Permeation of Mixed Penetrants through Glassy Polymer Membranes.

    DTIC Science & Technology

    1985-03-15

    and LOPE. Also, ESCA was used in conjunction with plasma etching to determine the effects of the gas phase fluorine concentration and fluorination...at 35 3C. ARD-AISS5 65 PERMEATION OF MIXED PENETRANTS THROUGH GLASSY POLYMER 213 MENBRANES (U) NORTH CAROLINA STATE UNIV AT RALEIGH R T CHERN ET AL. 15

  20. Thermodynamics of water sorption in high performance glassy thermoplastic polymers

    PubMed Central

    Scherillo, Giuseppe; Petretta, Mauro; Galizia, Michele; La Manna, Pietro; Musto, Pellegrino; Mensitieri, Giuseppe

    2014-01-01

    Sorption thermodynamics of water in two glassy polymers, polyetherimide (PEI) and polyetheretherketone (PEEK), is investigated by coupling gravimetry and on line FTIR spectroscopy in order to gather information on the total amount of sorbed water as well as on the different species of water molecules absorbed within the polymers, addressing the issue of cross- and self-interactions occurring in the polymer/water systems. Water sorption isotherms have been determined at temperatures ranging from 30 to 70°C while FTIR spectroscopy has been performed only at 30°C. The experimental analysis provided information on the groups present on the polymer backbones involved in hydrogen bonding interactions with absorbed water molecules. Moreover, it also supplied qualitative indications about the different “populations” of water molecules present within the PEEK and a quantitative assessment of these “populations” in the case of PEI. The results of the experimental analysis have been interpreted using an equation of state theory based on a compressible lattice fluid model for the Gibbs energy of the polymer-water mixture, developed by extending to the case of out of equilibrium glassy polymers a previous model intended for equilibrium rubbery polymers. The model accounts for the non-equilibrium nature of glassy polymers as well as for mean field and for hydrogen bonding interactions, providing a satisfactory quantitative interpretation of the experimental data. PMID:24860802

  1. Density Scaling of Glassy Dynamics and Dynamic Heterogeneities in Glass-forming Liquids.

    NASA Astrophysics Data System (ADS)

    Hu, Yuan-Chao; Yang, Yong; Wang, Wei-Hua

    The discovery of density scaling in strongly correlating systems is an important progress for understanding the dynamic behaviors of supercooled liquids. Here we found for a ternary metallic glass-forming liquid, it is not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities and static structure are still well described by density scaling with the same scaling exponent γ. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glass-formers. The supercooled dynamics and density scaling behaviors will also be discussed in model glass-forming liquids with tunable attractive potentials to further quantify the nonperturbative roles of attractive interactions. We acknowledge the support from ''Peter Ho Conference Scholarships'' of City University of Hong Kong.

  2. Cryptoachneliths: Hidden glassy ash in composite spheroidal lapilli

    NASA Astrophysics Data System (ADS)

    Carracedo Sánchez, M.; Arostegui, J.; Sarrionandia, F.; Larrondo, E.; Gil Ibarguchi, J. I.

    2010-09-01

    Cryptoachneliths, perceptible by means of electron microscopy but unresolved under the optical microscope, occur unnoticed inside spheroidal lapilli of ultrabasic composition of the Cabezo Segura volcano (Calatrava volcanic province, Spain). The cryptoachneliths are glassy spherical particles that have compositions of Al-rich silicate with minor amounts of Fe, Ca and other elements. The smallest cryptoachneliths of < 1 μm in diameter (nanoachneliths) joined by coalescence to form microspheres > 1 μm (microachneliths) and homogeneous less regular masses of similar composition. Nano and microachneliths welded each other or to other types of volcanic particles (crystals, crystal fragments, spinning droplets, cognate lithic clasts, etc.) to form spheroidal lapilli and even bomb size clasts within proximal fall deposits of the Cabezo Segura volcano. The welding processes took place inside the eruptive column, previous to the fall of the spheroidal lapilli on top of the volcanic cone. The presence of the cryptoachneliths implies that lapilli and even bomb size tephra within deposits formed during explosive eruptions of low-viscosity basic to ultrabasic magmas should be carefully examined in order to establish key parameters of eruption dynamics, like size, amount and distribution of juvenile fine particles.

  3. Time Recovery for a Complex Process Using Accelerated Dynamics.

    PubMed

    Paz, S Alexis; Leiva, Ezequiel P M

    2015-04-14

    The hyperdynamics method (HD) developed by Voter (J. Chem. Phys. 1996, 106, 4665) sets the theoretical basis to construct an accelerated simulation scheme that holds the time scale information. Since HD is based on transition state theory, pseudoequilibrium conditions (PEC) must be satisfied before any system in a trapped state may be accelerated. As the system evolves, many trapped states may appear, and the PEC must be assumed in each one to accelerate the escape. However, since the system evolution is a priori unknown, the PEC cannot be permanently assumed to be true. Furthermore, the different parameters of the bias function used may need drastic recalibration during this evolution. To overcome these problems, we present a general scheme to switch between HD and conventional molecular dynamics (MD) in an automatic fashion during the simulation. To decide when HD should start and finish, criteria based on the energetic properties of the system are introduced. On the other hand, a very simple bias function is proposed, leading to a straightforward on-the-fly set up of the required parameters. A way to measure the quality of the simulation is suggested. The efficiency of the present hybrid HD-MD method is tested for a two-dimensional model potential and for the coalescence process of two nanoparticles. In spite of the important complexity of the latter system (165 degrees of freedoms), some relevant mechanistic properties were recovered within the present method.

  4. On the nature of a glassy state of matter in a hydrated protein: Relation to protein function.

    PubMed

    Teeter, M M; Yamano, A; Stec, B; Mohanty, U

    2001-09-25

    Diverse biochemical and biophysical experiments indicate that all proteins, regardless of size or origin, undergo a dynamic transition near 200 K. The cause of this shift in dynamic behavior, termed a "glass transition," and its relation to protein function are important open questions. One explanation postulated for the transition is solidification of correlated motions in proteins below the transition. We verified this conjecture by showing that crambin's radius of gyration (Rg) remains constant below approximately 180 K. We show that both atom position and dynamics of protein and solvent are physically coupled, leading to a novel cooperative state. This glassy state is identified by negative slopes of the Debye-Waller (B) factor vs. temperature. It is composed of multisubstate side chains and solvent. Based on generalization of Adam-Gibbs' notion of a cooperatively rearranging region and decrease of the total entropy with temperature, we calculate the slope of the Debye-Waller factor. The results are in accord with experiment.

  5. Dynamics of electron injection and acceleration driven by laser wakefield in tailored density profiles

    DOE PAGES

    Lee, Patrick; Maynard, G.; Audet, T. L.; ...

    2016-11-16

    The dynamics of electron acceleration driven by laser wakefield is studied in detail using the particle-in-cell code WARP with the objective to generate high-quality electron bunches with narrow energy spread and small emittance, relevant for the electron injector of a multistage accelerator. Simulation results, using experimentally achievable parameters, show that electron bunches with an energy spread of ~11% can be obtained by using an ionization-induced injection mechanism in a mm-scale length plasma. By controlling the focusing of a moderate laser power and tailoring the longitudinal plasma density profile, the electron injection beginning and end positions can be adjusted, while themore » electron energy can be finely tuned in the last acceleration section.« less

  6. Glassy aging with modified Kohlrausch-Williams-Watts form

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sen Gupta, Bhaskar; Das, Shankar P.

    2007-12-15

    In this paper, we address the question of whether aging in the nonequilibrium glassy state is controlled by the equilibrium {alpha}-relaxation process, which occurs at temperatures above T{sub g}. Recently, Lunkenheimer et al. [Phys. Rev. Lett. 95, 055702 (2005)] proposed a model for the glassy aging data of dielectric relaxation using a modified Kohlrausch-Williams-Watts form exp[-(t{sub age}/{tau}{sub age}){sup {beta}{sub age}}]. The aging time t{sub age} dependence of the relaxation time {tau}{sub age} is defined by these authors through a functional relation involving the corresponding frequency {nu}(t{sub age})=1/(2{pi}{tau}{sub age}), but the stretching exponent {beta}{sub age} is the same as {beta}{sub {alpha}},more » the {alpha}-relaxation stretching exponent. We present here an alternative functional form for {tau}{sub age}(t{sub age}) directly involving the relaxation time itself. The proposed model fits the data of Lunkenheimer et al. perfectly with a stretching exponent {beta}{sub age} different from {beta}{sub {alpha}}.« less

  7. Effects of nymphal diet and adult feeding on allocation of resources to glassy-winged sharpshooter egg production

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter is an invasive insect capable of transmitting the bacterial pathogen Xylella fastidiosa. Pre-oviposition periods of laboratory reared glassy-winged sharpshooters are variable. Here, two questions were addressed: does nymphal diet affect pre-oviposition period and how d...

  8. Loss of halogens from crystallized and glassy silicic volcanic rocks

    USGS Publications Warehouse

    Noble, D.C.; Smith, V.C.; Peck, L.C.

    1967-01-01

    One hundred and sixty-four F and Cl analyses of silicic welded tuffs and lavas and glass separates are presented. Comparison of the F and Cl contents of crystallized rocks with those of nonhydrated glass and hydrated glassy rocks from the same rock units shows that most of the halogens originally present were lost on crystallization. An average of about half of the F and four-fifths of the Cl originally present was lost. Analyses of hydrated natural glasses and of glassy rocks indicate that in some cases significant amounts of halogens may be removed from or added to hydrated glass through prolonged contact with ground water. The data show that the original halogen contents of the groundmass of a silicic volcanic rock can be reliably determined only from nonhydrated glass. ?? 1967.

  9. A wrinkling-based method for investigating glassy polymer film relaxation as a function of film thickness and temperature.

    PubMed

    Chung, Jun Young; Douglas, Jack F; Stafford, Christopher M

    2017-10-21

    We investigate the relaxation dynamics of thin polymer films at temperatures below the bulk glass transition T g by first compressing polystyrene films supported on a polydimethylsiloxane substrate to create wrinkling patterns and then observing the slow relaxation of the wrinkled films back to their final equilibrium flat state by small angle light scattering. As with recent relaxation measurements on thin glassy films reported by Fakhraai and co-workers, we find the relaxation time of our wrinkled films to be strongly dependent on film thickness below an onset thickness on the order of 100 nm. By varying the temperature between room temperature and T g (≈100 °C), we find that the relaxation time follows an Arrhenius-type temperature dependence to a good approximation at all film thicknesses investigated, where both the activation energy and the relaxation time pre-factor depend appreciably on film thickness. The wrinkling relaxation curves tend to cross at a common temperature somewhat below T g , indicating an entropy-enthalpy compensation relation between the activation free energy parameters. This compensation effect has also been observed recently in simulated supported polymer films in the high temperature Arrhenius relaxation regime rather than the glassy state. In addition, we find that the film stress relaxation function, as well as the height of the wrinkle ridges, follows a stretched exponential time dependence and the short-time effective Young's modulus derived from our modeling decreases sigmoidally with increasing temperature-both characteristic features of glassy materials. The relatively facile nature of the wrinkling-based measurements in comparison to other film relaxation measurements makes our method attractive for practical materials development, as well as fundamental studies of glass formation.

  10. A wrinkling-based method for investigating glassy polymer film relaxation as a function of film thickness and temperature

    NASA Astrophysics Data System (ADS)

    Chung, Jun Young; Douglas, Jack F.; Stafford, Christopher M.

    2017-10-01

    We investigate the relaxation dynamics of thin polymer films at temperatures below the bulk glass transition Tg by first compressing polystyrene films supported on a polydimethylsiloxane substrate to create wrinkling patterns and then observing the slow relaxation of the wrinkled films back to their final equilibrium flat state by small angle light scattering. As with recent relaxation measurements on thin glassy films reported by Fakhraai and co-workers, we find the relaxation time of our wrinkled films to be strongly dependent on film thickness below an onset thickness on the order of 100 nm. By varying the temperature between room temperature and Tg (≈100 °C), we find that the relaxation time follows an Arrhenius-type temperature dependence to a good approximation at all film thicknesses investigated, where both the activation energy and the relaxation time pre-factor depend appreciably on film thickness. The wrinkling relaxation curves tend to cross at a common temperature somewhat below Tg, indicating an entropy-enthalpy compensation relation between the activation free energy parameters. This compensation effect has also been observed recently in simulated supported polymer films in the high temperature Arrhenius relaxation regime rather than the glassy state. In addition, we find that the film stress relaxation function, as well as the height of the wrinkle ridges, follows a stretched exponential time dependence and the short-time effective Young's modulus derived from our modeling decreases sigmoidally with increasing temperature—both characteristic features of glassy materials. The relatively facile nature of the wrinkling-based measurements in comparison to other film relaxation measurements makes our method attractive for practical materials development, as well as fundamental studies of glass formation.

  11. High efficiency RF amplifier development over wide dynamic range for accelerator application

    NASA Astrophysics Data System (ADS)

    Mishra, Jitendra Kumar; Ramarao, B. V.; Pande, Manjiri M.; Joshi, Gopal; Sharma, Archana; Singh, Pitamber

    2017-10-01

    Superconducting (SC) cavities in an accelerating section are designed to have the same geometrical velocity factor (βg). For these cavities, Radio Frequency (RF) power needed to accelerate charged particles varies with the particle velocity factor (β). RF power requirement from one cavity to other can vary by 2-5 dB within the accelerating section depending on the energy gain in the cavity and beam current. In this paper, we have presented an idea to improve operating efficiency of the SC RF accelerators using envelope tracking technique. A study on envelope tracking technique without feedback is carried out on a 1 kW, 325 MHz, class B (conduction angle of 180 degrees) tuned load power amplifier (PA). We have derived expressions for the efficiency and power output for tuned load amplifier operating on the envelope tracking technique. From the derived expressions, it is observed that under constant load resistance to the device (MOSFET), optimum amplifier efficiency is invariant whereas output power varies with the square of drain bias voltage. Experimental results on 1 kW PA module show that its optimum efficiency is always greater than 62% with variation less than 5% from mean value over 7 dB dynamic range. Low power amplifier modules are the basic building block for the high power amplifiers. Therefore, results for 1 kW PA modules remain valid for the high power solid state amplifiers built using these PA modules. The SC RF accelerators using these constant efficiency power amplifiers can improve overall accelerator efficiency.

  12. Equation of state of heated glassy carbon

    NASA Technical Reports Server (NTRS)

    Sekine, Toshimori; Ahrens, Thomas J.

    1991-01-01

    New Hugoniot data are presented for glassy carbon preheated to 1550 K and shocked to 20 GPa. The high-temperature Hugoniot is very similar to the principal Hugoniot. This results argues against the diffusional mechanism for the shock-induced transformaton of amorphous carbon to diamond, although the present results are obviously limited to below 20 GPa. This study provides the first Higoniot data for carbon preheated to significantly high temperatures.

  13. Beam dynamics simulations of post low energy beam transport section in RAON heavy ion accelerator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jin, Hyunchang, E-mail: hcjin@ibs.re.kr; Jang, Ji-Ho; Jang, Hyojae

    RAON (Rare isotope Accelerator Of Newness) heavy ion accelerator of the rare isotope science project in Daejeon, Korea, has been designed to accelerate multiple-charge-state beams to be used for various science programs. In the RAON accelerator, the rare isotope beams which are generated by an isotope separation on-line system with a wide range of nuclei and charges will be transported through the post Low Energy Beam Transport (LEBT) section to the Radio Frequency Quadrupole (RFQ). In order to transport many kinds of rare isotope beams stably to the RFQ, the post LEBT should be devised to satisfy the requirement ofmore » the RFQ at the end of post LEBT, simultaneously with the twiss parameters small. We will present the recent lattice design of the post LEBT in the RAON accelerator and the results of the beam dynamics simulations from it. In addition, the error analysis and correction in the post LEBT will be also described.« less

  14. Shear banding leads to accelerated aging dynamics in a metallic glass

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Küchemann, Stefan; Liu, Chaoyang; Dufresne, Eric M.

    Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. In this study, using site-specific x-ray photon correlation spectroscopy (XPCS), we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten-times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretchedmore » exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. Finally, these insights highlight how an ubiquitous nano-scale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.« less

  15. Shear banding leads to accelerated aging dynamics in a metallic glass

    DOE PAGES

    Küchemann, Stefan; Liu, Chaoyang; Dufresne, Eric M.; ...

    2018-01-11

    Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. In this study, using site-specific x-ray photon correlation spectroscopy (XPCS), we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten-times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretchedmore » exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. Finally, these insights highlight how an ubiquitous nano-scale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.« less

  16. Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

    NASA Astrophysics Data System (ADS)

    Taylor, DeCarlos E.

    2017-03-01

    In this work, a convergence acceleration method applicable to extended system molecular dynamics techniques for shock simulations of materials is presented. The method uses velocity scaling to reduce the instantaneous value of the Rankine-Hugoniot conservation of energy constraint used in extended system molecular dynamics methods to more rapidly drive the system towards a converged Hugoniot state. When used in conjunction with the constant stress Hugoniostat method, the velocity scaled trajectories show faster convergence to the final Hugoniot state with little difference observed in the converged Hugoniot energy, pressure, volume and temperature. A derivation of the scale factor is presented and the performance of the technique is demonstrated using the boron carbide armour ceramic as a test material. It is shown that simulation of boron carbide Hugoniot states, from 5 to 20 GPa, using both a classical Tersoff potential and an ab initio density functional, are more rapidly convergent when the velocity scaling algorithm is applied. The accelerated convergence afforded by the current algorithm enables more rapid determination of Hugoniot states thus reducing the computational demand of such studies when using expensive ab initio or classical potentials.

  17. Entrenched time delays versus accelerating opinion dynamics: are advanced democracies inherently unstable?

    NASA Astrophysics Data System (ADS)

    Gros, Claudius

    2017-11-01

    Modern societies face the challenge that the time scale of opinion formation is continuously accelerating in contrast to the time scale of political decision making. With the latter remaining of the order of the election cycle we examine here the case that the political state of a society is determined by the continuously evolving values of the electorate. Given this assumption we show that the time lags inherent in the election cycle will inevitable lead to political instabilities for advanced democracies characterized both by an accelerating pace of opinion dynamics and by high sensibilities (political correctness) to deviations from mainstream values. Our result is based on the observation that dynamical systems become generically unstable whenever time delays become comparable to the time it takes to adapt to the steady state. The time needed to recover from external shocks grows in addition dramatically close to the transition. Our estimates for the order of magnitude of the involved time scales indicate that socio-political instabilities may develop once the aggregate time scale for the evolution of the political values of the electorate falls below 7-15 months.

  18. Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach

    NASA Astrophysics Data System (ADS)

    Liu, Jiannan; Willcox, Jon A. L.; Kim, Hyung J.

    2018-05-01

    Many ionic liquids show behavior similar to that of glassy systems, e.g., large and long-lasted deviations from Gaussian dynamics and clustering of "mobile" and "immobile" groups of ions. Herein a time-dependent four-point density correlation function—typically used to characterize glassy systems—is implemented for the ionic liquids, choline acetate, and 1-butyl-3-methylimidazolium acetate. Dynamic correlation beyond the first ionic solvation shell on the time scale of nanoseconds is found in the ionic liquids, revealing the cooperative nature of ion motions. The traditional solvent, acetonitrile, on the other hand, shows a much shorter length-scale that decays after a few picoseconds.

  19. Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

    NASA Astrophysics Data System (ADS)

    Lu, Jianfeng; Zhou, Zhennan

    2018-02-01

    To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer and thus connects the surface hopping approach to the mean-field path-integral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path-integral molecular dynamics with surface hopping.

  20. Front acceleration by dynamic selection in Fisher population waves

    NASA Astrophysics Data System (ADS)

    Bénichou, O.; Calvez, V.; Meunier, N.; Voituriez, R.

    2012-10-01

    We introduce a minimal model of population range expansion in which the phenotypes of individuals present no selective advantage and differ only in their diffusion rate. We show that such neutral phenotypic variability (i.e., that does not modify the growth rate) alone can yield phenotype segregation at the front edge, even in absence of genetic noise, and significantly impact the dynamical properties of the expansion wave. We present an exact asymptotic traveling wave solution and show analytically that phenotype segregation accelerates the front propagation. The results are compatible with field observations such as invasions of cane toads in Australia or bush crickets in Britain.

  1. The dynamics of climate-induced deglacial ice stream acceleration

    NASA Astrophysics Data System (ADS)

    Robel, A.; Tziperman, E.

    2015-12-01

    Geological observations indicate that ice streams were a significant contributor to ice flow in the Laurentide Ice Sheet during the Last Glacial Maximum. Conceptual and simple model studies have also argued that the gradual development of ice streams increases the sensitivity of large ice sheets to weak climate forcing. In this study, we use an idealized configuration of the Parallel Ice Sheet Model to explore the role of ice streams in rapid deglaciation. In a growing ice sheet, ice streams develop gradually as the bed warms and the margin expands outward onto the continental shelf. Then, a weak change in equilibrium line altitude commensurate with Milankovitch forcing results in a rapid deglacial response, as ice stream acceleration leads to enhanced calving and surface melting at low elevations. We explain the dynamical mechanism that drives this ice stream acceleration and its broader applicability as a feedback for enhancing ice sheet decay in response to climate forcing. We show how our idealized ice sheet simulations match geomorphological observations of deglacial ice stream variability and previous model-data analyses. We conclude with observations on the potential for interaction between ice streams and other feedback mechanisms within the earth system.

  2. Using a local low rank plus sparse reconstruction to accelerate dynamic hyperpolarized 13C imaging using the bSSFP sequence

    NASA Astrophysics Data System (ADS)

    Milshteyn, Eugene; von Morze, Cornelius; Reed, Galen D.; Shang, Hong; Shin, Peter J.; Larson, Peder E. Z.; Vigneron, Daniel B.

    2018-05-01

    Acceleration of dynamic 2D (T2 Mapping) and 3D hyperpolarized 13C MRI acquisitions using the balanced steady-state free precession sequence was achieved with a specialized reconstruction method, based on the combination of low rank plus sparse and local low rank reconstructions. Methods were validated using both retrospectively and prospectively undersampled in vivo data from normal rats and tumor-bearing mice. Four-fold acceleration of 1-2 mm isotropic 3D dynamic acquisitions with 2-5 s temporal resolution and two-fold acceleration of 0.25-1 mm2 2D dynamic acquisitions was achieved. This enabled visualization of the biodistribution of [2-13C]pyruvate, [1-13C]lactate, [13C, 15N2]urea, and HP001 within heart, kidneys, vasculature, and tumor, as well as calculation of high resolution T2 maps.

  3. Composition-dependent metallic glass alloys correlate atomic mobility with collective glass surface dynamics.

    PubMed

    Nguyen, Duc; Zhu, Zhi-Guang; Pringle, Brian; Lyding, Joseph; Wang, Wei-Hua; Gruebele, Martin

    2016-06-22

    Glassy metallic alloys are richly tunable model systems for surface glassy dynamics. Here we study the correlation between atomic mobility, and the hopping rate of surface regions (clusters) that rearrange collectively on a minute to hour time scale. Increasing the proportion of low-mobility copper atoms in La-Ni-Al-Cu alloys reduces the cluster hopping rate, thus establishing a microscopic connection between atomic mobility and dynamics of collective rearrangements at a glass surface made from freshly exposed bulk glass. One composition, La60Ni15Al15Cu10, has a surface resistant to re-crystallization after three heating cycles. When thermally cycled, surface clusters grow in size from about 5 glass-forming units to about 8 glass-forming units, evidence of surface aging without crystal formation, although its bulk clearly forms larger crystalline domains. Such kinetically stable glass surfaces may be of use in applications where glassy coatings stable against heating are needed.

  4. Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter.

    PubMed

    Gedeon, Patrick C; Thomas, James R; Madura, Jeffry D

    2015-01-01

    Molecular dynamics simulation provides a powerful and accurate method to model protein conformational change, yet timescale limitations often prevent direct assessment of the kinetic properties of interest. A large number of molecular dynamic steps are necessary for rare events to occur, which allow a system to overcome energy barriers and conformationally transition from one potential energy minimum to another. For many proteins, the energy landscape is further complicated by a multitude of potential energy wells, each separated by high free-energy barriers and each potentially representative of a functionally important protein conformation. To overcome these obstacles, accelerated molecular dynamics utilizes a robust bias potential function to simulate the transition between different potential energy minima. This straightforward approach more efficiently samples conformational space in comparison to classical molecular dynamics simulation, does not require advanced knowledge of the potential energy landscape and converges to the proper canonical distribution. Here, we review the theory behind accelerated molecular dynamics and discuss the approach in the context of modeling protein conformational change. As a practical example, we provide a detailed, step-by-step explanation of how to perform an accelerated molecular dynamics simulation using a model neurotransmitter transporter embedded in a lipid cell membrane. Changes in protein conformation of relevance to the substrate transport cycle are then examined using principle component analysis.

  5. Electrochemiluminescence of luminol at the titanate nanotubes modified glassy carbon electrode.

    PubMed

    Xu, Guifang; Zeng, Xiaoxue; Lu, Shuangyan; Dai, Hong; Gong, Lingshan; Lin, Yanyu; Wang, Qingping; Tong, Yuejin; Chen, Guonan

    2013-01-01

    A new strategy for the construction of a sensitive and stable electrochemiluminescent platform based on titanate nanotubes (TNTs) and Nafion composite modified electrode for luminol is described, TNTs contained composite modified electrodes that showed some photocatalytic activity toward luminol electrochemiluminescence emission, and thus could dramatically enhance luminol light emission. This extremely sensitive and stable platform allowed a decrease of the experiment electrochemiluminescence luminol reagent. In addition, in luminol solution at low concentrations, we compared the capabilities of a bare glassy carbon electrode with the TNT composite modified electrode for hydrogen peroxide detection. The results indicated that compared with glassy carbon electrode this platform was extraordinarily sensitive to hydrogen peroxide. Therefore, by combining with an appropriate enzymatic reaction, this platform would be a sensitive matrix for many biomolecules.

  6. Real and financial market interactions in a multiplier-accelerator model: Nonlinear dynamics, multistability and stylized facts

    NASA Astrophysics Data System (ADS)

    Cavalli, F.; Naimzada, A.; Pecora, N.

    2017-10-01

    In the present paper, we investigate the dynamics of a model in which the real part of the economy, described within a multiplier-accelerator framework, interacts with a financial market with heterogeneous speculators, in order to study the channels through which the two sectors influence each other. Employing analytical and numerical tools, we investigate stability conditions as well as bifurcations and possible periodic, quasi-periodic, and chaotic dynamics, enlightening how the degree of market interaction, together with the accelerator parameter and the intervention of the fiscal authority, may affect the business cycle and the course of the financial market. In particular, we show that even if the steady state is locally stable, multistability phenomena can occur, with several and complex dynamic structures coexisting with the steady state. Finally, simulations reveal that the proposed model is able to explain several statistical properties and stylized facts observed in real financial markets, including persistent high volatility, fat-tailed return distributions, volatility clustering, and positive autocorrelation of absolute returns.

  7. Real and financial market interactions in a multiplier-accelerator model: Nonlinear dynamics, multistability and stylized facts.

    PubMed

    Cavalli, F; Naimzada, A; Pecora, N

    2017-10-01

    In the present paper, we investigate the dynamics of a model in which the real part of the economy, described within a multiplier-accelerator framework, interacts with a financial market with heterogeneous speculators, in order to study the channels through which the two sectors influence each other. Employing analytical and numerical tools, we investigate stability conditions as well as bifurcations and possible periodic, quasi-periodic, and chaotic dynamics, enlightening how the degree of market interaction, together with the accelerator parameter and the intervention of the fiscal authority, may affect the business cycle and the course of the financial market. In particular, we show that even if the steady state is locally stable, multistability phenomena can occur, with several and complex dynamic structures coexisting with the steady state. Finally, simulations reveal that the proposed model is able to explain several statistical properties and stylized facts observed in real financial markets, including persistent high volatility, fat-tailed return distributions, volatility clustering, and positive autocorrelation of absolute returns.

  8. Using a local low rank plus sparse reconstruction to accelerate dynamic hyperpolarized 13C imaging using the bSSFP sequence.

    PubMed

    Milshteyn, Eugene; von Morze, Cornelius; Reed, Galen D; Shang, Hong; Shin, Peter J; Larson, Peder E Z; Vigneron, Daniel B

    2018-05-01

    Acceleration of dynamic 2D (T 2 Mapping) and 3D hyperpolarized 13 C MRI acquisitions using the balanced steady-state free precession sequence was achieved with a specialized reconstruction method, based on the combination of low rank plus sparse and local low rank reconstructions. Methods were validated using both retrospectively and prospectively undersampled in vivo data from normal rats and tumor-bearing mice. Four-fold acceleration of 1-2 mm isotropic 3D dynamic acquisitions with 2-5 s temporal resolution and two-fold acceleration of 0.25-1 mm 2 2D dynamic acquisitions was achieved. This enabled visualization of the biodistribution of [2- 13 C]pyruvate, [1- 13 C]lactate, [ 13 C,  15 N 2 ]urea, and HP001 within heart, kidneys, vasculature, and tumor, as well as calculation of high resolution T 2 maps. Copyright © 2018 Elsevier Inc. All rights reserved.

  9. Dynamics of particles accelerated by head-on collisions of two magnetized plasma shocks

    NASA Astrophysics Data System (ADS)

    Takeuchi, Satoshi

    2018-02-01

    A kinetic model of the head-on collision of two magnetized plasma shocks is analyzed theoretically and in numerical calculations. When two plasmas with anti-parallel magnetic fields collide, they generate magnetic reconnection and form a motional electric field at the front of the collision region. This field accelerates the particles sandwiched between both shock fronts to extremely high energy. As they accelerate, the particles are bent by the transverse magnetic field crossing the magnetic neutral sheet, and their energy gains are reduced. In the numerical calculations, the dynamics of many test particles were modeled through the relativistic equations of motion. The attainable energy gain was obtained by multiplying three parameters: the propagation speed of the shock, the magnitude of the magnetic field, and the acceleration time of the test particle. This mechanism for generating high-energy particles is applicable over a wide range of spatial scales, from laboratory to interstellar plasmas.

  10. Theory of activated glassy dynamics in randomly pinned fluids.

    PubMed

    Phan, Anh D; Schweizer, Kenneth S

    2018-02-07

    We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

  11. Theory of activated glassy dynamics in randomly pinned fluids

    NASA Astrophysics Data System (ADS)

    Phan, Anh D.; Schweizer, Kenneth S.

    2018-02-01

    We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

  12. Compressed glassy carbon: An ultrastrong and elastic interpenetrating graphene network

    PubMed Central

    Hu, Meng; He, Julong; Zhao, Zhisheng; Strobel, Timothy A.; Hu, Wentao; Yu, Dongli; Sun, Hao; Liu, Lingyu; Li, Zihe; Ma, Mengdong; Kono, Yoshio; Shu, Jinfu; Mao, Ho-kwang; Fei, Yingwei; Shen, Guoyin; Wang, Yanbin; Juhl, Stephen J.; Huang, Jian Yu; Liu, Zhongyuan; Xu, Bo; Tian, Yongjun

    2017-01-01

    Carbon’s unique ability to have both sp2 and sp3 bonding states gives rise to a range of physical attributes, including excellent mechanical and electrical properties. We show that a series of lightweight, ultrastrong, hard, elastic, and conductive carbons are recovered after compressing sp2-hybridized glassy carbon at various temperatures. Compression induces the local buckling of graphene sheets through sp3 nodes to form interpenetrating graphene networks with long-range disorder and short-range order on the nanometer scale. The compressed glassy carbons have extraordinary specific compressive strengths—more than two times that of commonly used ceramics—and simultaneously exhibit robust elastic recovery in response to local deformations. This type of carbon is an optimal ultralight, ultrastrong material for a wide range of multifunctional applications, and the synthesis methodology demonstrates potential to access entirely new metastable materials with exceptional properties. PMID:28630918

  13. Study of the physical properties of Ge-S-Ga glassy alloy

    NASA Astrophysics Data System (ADS)

    Rana, Anjli; Sharma, Raman

    2018-05-01

    In the present work, we have studied the effect of Ga doping on the physical properties of Ge20S80-xGax glassy alloy. The basic physical parameters which have important role in determining the structure and strength of the material viz. average coordination number, lone-pair electrons, mean bond energy, glass transition temperature, electro negativity, probabilities for bond distribution and cohesive energy have been computed theoretically for Ge-S-Ga glassy alloy. Here, the glass transition temperature and mean bond energy have been investigated using the Tichy-Ticha approach. The cohesive energy has been calculated by using chemical bond approach (CBA) method. It has been found that while average coordination number increases, all the other parameters decrease with the increase in Ga content in Ge-S-Ga system.

  14. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Antipov, S. A.; Nagaitsev, S.; Valishev, A.

    2017-04-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually lead to amore » resonant behavior and a reduction of the dynamic aperture. One of the goals of the IOTA research program is to achieve a high betatron tune spread, while retaining a large dynamic aperture using conventional octupole magnets in a special but realistic accelerator configuration. In this report, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for suppression of space-charge induced instabilities in high intensity machines.« less

  15. Covariant Uniform Acceleration

    NASA Astrophysics Data System (ADS)

    Friedman, Yaakov; Scarr, Tzvi

    2013-04-01

    We derive a 4D covariant Relativistic Dynamics Equation. This equation canonically extends the 3D relativistic dynamics equation , where F is the 3D force and p = m0γv is the 3D relativistic momentum. The standard 4D equation is only partially covariant. To achieve full Lorentz covariance, we replace the four-force F by a rank 2 antisymmetric tensor acting on the four-velocity. By taking this tensor to be constant, we obtain a covariant definition of uniformly accelerated motion. This solves a problem of Einstein and Planck. We compute explicit solutions for uniformly accelerated motion. The solutions are divided into four Lorentz-invariant types: null, linear, rotational, and general. For null acceleration, the worldline is cubic in the time. Linear acceleration covariantly extends 1D hyperbolic motion, while rotational acceleration covariantly extends pure rotational motion. We use Generalized Fermi-Walker transport to construct a uniformly accelerated family of inertial frames which are instantaneously comoving to a uniformly accelerated observer. We explain the connection between our approach and that of Mashhoon. We show that our solutions of uniformly accelerated motion have constant acceleration in the comoving frame. Assuming the Weak Hypothesis of Locality, we obtain local spacetime transformations from a uniformly accelerated frame K' to an inertial frame K. The spacetime transformations between two uniformly accelerated frames with the same acceleration are Lorentz. We compute the metric at an arbitrary point of a uniformly accelerated frame. We obtain velocity and acceleration transformations from a uniformly accelerated system K' to an inertial frame K. We introduce the 4D velocity, an adaptation of Horwitz and Piron s notion of "off-shell." We derive the general formula for the time dilation between accelerated clocks. We obtain a formula for the angular velocity of a uniformly accelerated object. Every rest point of K' is uniformly accelerated, and

  16. Effects of xylem-sap composition on glassy-winged sharpshooter egg maturation on high and low quality host plants

    USDA-ARS?s Scientific Manuscript database

    Glassy-winged sharpshooters must feed as adults to produce mature eggs. Cowpea and sunflower are both readily accepted by the glassy-winged sharpshooter for feeding, but egg production on sunflower was reported to be lower than egg production on cowpea. To better understand the role of adult diet in...

  17. Phosphorylation effects on cis/trans isomerization and the backbone conformation of serine-proline motifs: accelerated molecular dynamics analysis.

    PubMed

    Hamelberg, Donald; Shen, Tongye; McCammon, J Andrew

    2005-02-16

    The presence of serine/threonine-proline motifs in proteins provides a conformational switching mechanism of the backbone through the cis/trans isomerization of the peptidyl-prolyl (omega) bond. The reversible phosphorylation of the serine/threonine modulates this switching in regulatory proteins to alter signaling and transcription. However, the mechanism is not well understood. This is partly because cis/trans isomerization is a very slow process and, hence, difficult to study. We have used our accelerated molecular dynamics method to study the cis/trans proline isomerization, preferred backbone conformation of a serine-proline motif, and the effects of phosphorylation of the serine residue. We demonstrate that, unlike normal molecular dynamics, the accelerated molecular dynamics allows for the system to escape very easily from the trans isomer to cis isomer, and vice versa. Moreover, for both the unphosphorylated and phosphorylated peptides, the statistical thermodynamic properties are recaptured, and the results are consistent with experimental values. Isomerization of the proline omega bond is shown to be asymmetric and strongly dependent on the psi backbone angle before and after phosphorylation. The rates of escape decrease after phosphorylation. Also, the alpha-helical backbone conformation is more favored after phosphorylation. This accelerated molecular dynamics approach provides a general approach for enhancing the conformational transitions of molecular systems without having prior knowledge of the location of the minima and barriers on the potential-energy landscape.

  18. A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Tiwary, Pratyush; van de Walle, Axel

    Molecular dynamics (MD) simulations have become a tool of immense use and popularity for simulating a variety of systems. With the advent of massively parallel computer resources, one now routinely sees applications of MD to systems as large as hundreds of thousands to even several million atoms, which is almost the size of most nanomaterials. However, it is not yet possible to reach laboratory timescales of milliseconds and beyond with MD simulations. Due to the essentially sequential nature of time, parallel computers have been of limited use in solving this so-called timescale problem. Instead, over the years a large range of statistical mechanics based enhanced sampling approaches have been proposed for accelerating molecular dynamics, and accessing timescales that are well beyond the reach of the fastest computers. In this review we provide an overview of these approaches, including the underlying theory, typical applications, and publicly available software resources to implement them.

  19. High spatial resolution measurements of ram accelerator gas dynamic phenomena

    NASA Technical Reports Server (NTRS)

    Hinkey, J. B.; Burnham, E. A.; Bruckner, A. P.

    1992-01-01

    High spatial resolution experimental tube wall pressure measurements of ram accelerator gas dynamic phenomena are presented. The projectile resembles the centerbody of a ramjet and travels supersonically through a tube filled with a combustible gaseous mixture, with the tube acting as the outer cowling. Pressure data are recorded as the projectile passes by sensors mounted in the tube wall at various locations along the tube. Data obtained by using a special highly instrumented section of tube has allowed the recording of gas dynamic phenomena with a spatial resolution on the order of one tenth the projectile length. High spatial resolution tube wall pressure data from the three regimes of propulsion studied to date (subdetonative, transdetonative, and superdetonative) are presented and reveal the 3D character of the flowfield induced by projectile fins and the canting of the projectile body relative to the tube wall. Also presented for comparison to the experimental data are calculations made with an inviscid, 3D CFD code.

  20. ``Ideal glassformers'' vs ``ideal glasses'': Studies of crystal-free routes to the glassy state by ``potential tuning'' molecular dynamics, and laboratory calorimetry

    NASA Astrophysics Data System (ADS)

    Kapko, Vitaliy; Zhao, Zuofeng; Matyushov, Dmitry V.; Austen Angell, C.

    2013-03-01

    of "ideal glassformers" - single or multicomponent liquids that vitrify before ever becoming metastable with respect to crystals. We find evidence that "ideal glassformer" systems might also be highly fragile systems, approaching the "ideal glass" condition. We link this to the high "volume fragility" behavior observed in recent hard dumbbell studies at similar length/diameter ratios [R. Zhang and K. S. Schweitzer, J. Chem. Phys. 133, 104902 (2010), 10.1063/1.3483601]. The discussion suggests some unusual systems for laboratory study. Using differential scanning calorimetry detection of fusion points Tm, liquidus temperatures Tl, and glass transition temperatures Tg, we describe a system that would seem incapable of crystallizing before glass transition, i.e., an "ideal glassformer." The existence of crystal-free routes to the glassy state will eliminate precrystalline fluctuations as a source of the dynamic heterogeneities that are generally considered important in the discussion of the "glassy state problem [P. W. Anderson, Science 267, 1615 (1995), 10.1126/science.267.5204.1615-e]."

  1. Accelerated and Airy-Bloch oscillations

    NASA Astrophysics Data System (ADS)

    Longhi, Stefano

    2016-09-01

    A quantum particle subjected to a constant force undergoes an accelerated motion following a parabolic path, which differs from the classical motion just because of wave packet spreading (quantum diffusion). However, when a periodic potential is added (such as in a crystal) the particle undergoes Bragg scattering and an oscillatory (rather than accelerated) motion is found, corresponding to the famous Bloch oscillations (BOs). Here, we introduce an exactly-solvable quantum Hamiltonian model, corresponding to a generalized Wannier-Stark Hamiltonian Ĥ, in which a quantum particle shows an intermediate dynamical behavior, namely an oscillatory motion superimposed to an accelerated one. Such a novel dynamical behavior is referred to as accelerated BOs. Analytical expressions of the spectrum, improper eigenfunctions and propagator of the generalized Wannier-Stark Hamiltonian Ĥ are derived. Finally, it is shown that acceleration and quantum diffusion in the generalized Wannier-Stark Hamiltonian are prevented for Airy wave packets, which undergo a periodic breathing dynamics that can be referred to as Airy-Bloch oscillations.

  2. Origin of the glass-like dynamics in molecular metals κ-(BEDT-TTF)2X: implications from fluctuation spectroscopy and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Müller, Jens; Hartmann, Benedikt; Rommel, Robert; Brandenburg, Jens; Winter, Stephen M.; Schlueter, John A.

    2015-08-01

    We have studied the low-frequency dynamics of the charge carriers in different organic charge-transfer salts κ-(BEDT-TTF)2X with polymeric anions X by using resistance noise spectroscopy. Our aim is to investigate the structural, glass-like transition caused by the conformational degrees of freedom of the BEDT-TTF molecules’ terminal ethylene groups. Although of fundamental importance for studies of the electronic ground-state properties, the phenomenology of the glassy dynamics has been minimally investigated and its origin is not understood. Our systematic studies of fluctuation spectroscopy of various different compounds reveal a universal, pronounced maximum in the resistance noise power spectral density related to the glass transition. The energy scale of this process can be identified with the activation energy of the glass-like ethylene endgroup structural dynamics as determined from thermodynamic and NMR measurements. For the first time for this class of ‘plastic crystals’, we report a typical glassy property of the relaxation time, namely a Vogel-Fulcher-Tammann law, and are able to determine the degree of fragility of the glassy system. Supporting ab initio calculations provide an explanation for the origin and phenomenology of the glassy dynamics in different systems in terms of a simple two-level model, where the relevant energy scales are determined by the coupling of the ethylene endgroups to the anions.

  3. Isothermal enthalpy relaxation of glassy 1,2,6-hexanetriol

    NASA Astrophysics Data System (ADS)

    Fransson, Å.; Bäckström, G.

    The isothermal enthalpy relaxation of glassy 1,2,6-hexanetriol has been measured at six temperatures. The relaxation time and the distribution parameters extracted from fits of the Williams-Watts relaxation function are compared with parameters obtained by other techniques and on other substances. A detailed comparison of the Williams-Watts and the Davidson-Cole relaxation functions is presented.

  4. Dynamic response of a poroelastic half-space to accelerating or decelerating trains

    NASA Astrophysics Data System (ADS)

    Cao, Zhigang; Boström, Anders

    2013-05-01

    The dynamic response of a fully saturated poroelastic half-space due to accelerating or decelerating trains is investigated by a semi-analytical method. The ground is modeled as a saturated poroelastic half-space and Biot's theory is applied to characterize the soil medium, taking the coupling effects between the soil skeleton and the pore fluid into account. A detailed track system is considered incorporating rails, sleepers and embankment, which are modeled as Euler-Bernoulli beams, an anisotropic Kirchhoff plate, and an elastic layer, respectively. The acceleration or deceleration of the train is simulated by properly choosing the time history of the train speed using Fourier transforms combined with Fresnel integrals in the transformed domain. The time domain results are obtained by the fast Fourier transform (FFT). It is found that the deceleration of moving trains can cause a significant increase to the ground vibrations as well as the excess pore water pressure responses at the train speed 200 km/h. Furthermore, the single-phase elastic soil model would underestimate the vertical displacement responses caused by both the accelerating and decelerating trains at the speed 200 km/h.

  5. Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.

    PubMed

    Sinko, William; de Oliveira, César Augusto F; Pierce, Levi C T; McCammon, J Andrew

    2012-01-10

    Molecular dynamics (MD) is one of the most common tools in computational chemistry. Recently, our group has employed accelerated molecular dynamics (aMD) to improve the conformational sampling over conventional molecular dynamics techniques. In the original aMD implementation, sampling is greatly improved by raising energy wells below a predefined energy level. Recently, our group presented an alternative aMD implementation where simulations are accelerated by lowering energy barriers of the potential energy surface. When coupled with thermodynamic integration simulations, this implementation showed very promising results. However, when applied to large systems, such as proteins, the simulation tends to be biased to high energy regions of the potential landscape. The reason for this behavior lies in the boost equation used since the highest energy barriers are dramatically more affected than the lower ones. To address this issue, in this work, we present a new boost equation that prevents oversampling of unfavorable high energy conformational states. The new boost potential provides not only better recovery of statistics throughout the simulation but also enhanced sampling of statistically relevant regions in explicit solvent MD simulations.

  6. Anomalous dynamics of intruders in a crowded environment of mobile obstacles

    PubMed Central

    Sentjabrskaja, Tatjana; Zaccarelli, Emanuela; De Michele, Cristiano; Sciortino, Francesco; Tartaglia, Piero; Voigtmann, Thomas; Egelhaaf, Stefan U.; Laurati, Marco

    2016-01-01

    Many natural and industrial processes rely on constrained transport, such as proteins moving through cells, particles confined in nanocomposite materials or gels, individuals in highly dense collectives and vehicular traffic conditions. These are examples of motion through crowded environments, in which the host matrix may retain some glass-like dynamics. Here we investigate constrained transport in a colloidal model system, in which dilute small spheres move in a slowly rearranging, glassy matrix of large spheres. Using confocal differential dynamic microscopy and simulations, here we discover a critical size asymmetry, at which anomalous collective transport of the small particles appears, manifested as a logarithmic decay of the density autocorrelation functions. We demonstrate that the matrix mobility is central for the observed anomalous behaviour. These results, crucially depending on size-induced dynamic asymmetry, are of relevance for a wide range of phenomena ranging from glassy systems to cell biology. PMID:27041068

  7. Electrical resistivity in Zr48Nb8Cu12Fe8Be24 glassy and crystallized alloys

    NASA Astrophysics Data System (ADS)

    Bai, H. Y.; Tong, C. Z.; Zheng, P.

    2004-02-01

    The electrical resistivity of Zr48Nb8Cu12Fe8Be24 bulk metallic glassy and crystallized alloys in the temperature range of 4.2-293 K is investigated. It is found that the resistivity in glassy and crystallized states shows opposite temperature coefficients. For the metallic glass, the resistivity shows a negative logarithmic dependence at temperatures below 16 K, whereas it has more normal behavior for the crystallized alloy. At higher temperatures, the resistivity in both glassy and crystallized alloys shows dependence upon both T and T2, but the signs of the T and T2 terms are opposite. The results are interpreted in terms of scattering from two-level tunneling states in glasses and the generalized Ziman diffraction model.

  8. Low substrate temperature deposition of diamond coatings derived from glassy carbon

    DOEpatents

    Holcombe, Jr., Cressie E.; Seals, Roland D.

    1995-01-01

    A process for depositing a diamond coating on a substrate at temperatures less than about 550.degree. C. A powder mixture of glassy carbon and diamond particles is passed through a high velocity oxy-flame apparatus whereupon the powders are heated prior to impingement at high velocity against the substrate. The powder mixture contains between 5 and 50 powder volume percent of the diamond particles, and preferably between 5 and 15 powder volume percent. The particles have a size from about 5 to about 100 micrometers, with the diamond particles being about 5 to about 30 micrometers. The flame of the apparatus provides a velocity of about 350 to about 1000 meters per second, with the result that upon impingement upon the substrate, the glassy carbon is phase transformed to diamond as coaxed by the diamond content of the powder mixture.

  9. Unraveling the Mechanism of Nanoscale Mechanical Reinforcement in Glassy Polymer Nanocomposites

    DOE PAGES

    Cheng, Shiwang; Bocharova, Vera; Belianinov, Alex; ...

    2016-05-20

    The mechanical reinforcement of polymer nanocomposites (PNCs) above the glass transition temperature, T g, has been extensively researched. However, not much is known about the origin of this effect below T g. In this paper, we unravel the mechanism of PNC reinforcement within the glassy state by directly probing nanoscale mechanical properties with atomic force microscopy and macroscopic properties with Brillouin light scattering. Our results unambiguously show that the "glassy" Young's modulus in the interfacial polymer layer of PNCs is two-times higher than in the bulk polymer, which results in significant reinforcement below T g. We ascribe this phenomenon tomore » a high stretching of the chains within the interfacial layer. Since the interfacial chain packing is essentially temperature independent, these findings provide a new insight into the mechanical reinforcement of PNCs also above T g.« less

  10. Adaptive temperature-accelerated dynamics

    NASA Astrophysics Data System (ADS)

    Shim, Yunsic; Amar, Jacques G.

    2011-02-01

    We present three adaptive methods for optimizing the high temperature Thigh on-the-fly in temperature-accelerated dynamics (TAD) simulations. In all three methods, the high temperature is adjusted periodically in order to maximize the performance. While in the first two methods the adjustment depends on the number of observed events, the third method depends on the minimum activation barrier observed so far and requires an a priori knowledge of the optimal high temperature T^{opt}_{high}(E_a) as a function of the activation barrier Ea for each accepted event. In order to determine the functional form of T^{opt}_{high}(E_a), we have carried out extensive simulations of submonolayer annealing on the (100) surface for a variety of metals (Ag, Cu, Ni, Pd, and Au). While the results for all five metals are different, when they are scaled with the melting temperature Tm, we find that they all lie on a single scaling curve. Similar results have also been obtained for (111) surfaces although in this case the scaling function is slightly different. In order to test the performance of all three methods, we have also carried out adaptive TAD simulations of Ag/Ag(100) annealing and growth at T = 80 K and compared with fixed high-temperature TAD simulations for different values of Thigh. We find that the performance of all three adaptive methods is typically as good as or better than that obtained in fixed high-temperature TAD simulations carried out using the effective optimal fixed high temperature. In addition, we find that the final high temperatures obtained in our adaptive TAD simulations are very close to our results for T^{opt}_{high}(E_a). The applicability of the adaptive methods to a variety of TAD simulations is also briefly discussed.

  11. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    NASA Astrophysics Data System (ADS)

    Antipov, S. A.; Nagaitsev, S.; Valishev, A.

    2017-04-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually has both beneficial (improved Landau damping) and harmful properties, such as a resonant behavior and a reduction of the dynamic aperture. One of the research goals at the IOTA ring is to achieve a large betatron tune spread, while retaining a large dynamic aperture, using conventional octupole magnets in a special but realistic accelerator configuration. The configuration, although not integrable by design, approximates an autonomous 2D Hamiltonian system. In this paper, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for enhancing Landau damping in high intensity machines.

  12. The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface

    NASA Astrophysics Data System (ADS)

    Yu, Yingtian; Krishnan, N. M. Anoop; Smedskjaer, Morten M.; Sant, Gaurav; Bauchy, Mathieu

    2018-02-01

    The surface reactivity and hydrophilicity of silicate materials are key properties for various industrial applications. However, the structural origin of their affinity for water remains unclear. Here, based on reactive molecular dynamics simulations of a series of artificial glassy silica surfaces annealed at various temperatures and subsequently exposed to water, we show that silica exhibits a hydrophilic-to-hydrophobic transition driven by its silanol surface density. By applying topological constraint theory, we show that the surface reactivity and hydrophilic/hydrophobic character of silica are controlled by the atomic topology of its surface. This suggests that novel silicate materials with tailored reactivity and hydrophilicity could be developed through the topological nanoengineering of their surface.

  13. Thermodynamic scaling of glassy dynamics and dynamic heterogeneities in metallic glass-forming liquid

    NASA Astrophysics Data System (ADS)

    Hu, Yuan-Chao; Shang, Bao-Shuang; Guan, Peng-Fei; Yang, Yong; Bai, Hai-Yang; Wang, Wei-Hua

    2016-09-01

    A ternary metallic glass-forming liquid is found to be not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities including the high order dynamic correlation length, and static structure are still well described by thermodynamic scaling with the same scaling exponent γ. This may indicate that the metallic liquid could be treated as a single-parameter liquid. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of the potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glassformers. These findings may shed light on how to understand metallic glass formation from the fundamental interatomic interactions.

  14. Dynamical ejections of stars due to an accelerating gas filament

    NASA Astrophysics Data System (ADS)

    Boekholt, T. C. N.; Stutz, A. M.; Fellhauer, M.; Schleicher, D. R. G.; Matus Carrillo, D. R.

    2017-11-01

    Observations of the Orion A integral shaped filament (ISF) have shown indications of an oscillatory motion of the gas filament. This evidence is based on both the wave-like morphology of the filament and the kinematics of the gas and stars, where the characteristic velocities of the stars require a dynamical heating mechanism. As proposed by Stutz & Gould, such a heating mechanism (the `Slingshot') may be the result of an oscillating gas filament in a gas-dominated (as opposed to stellar-mass dominated) system. Here we test this hypothesis with the first stellar-dynamical simulations in which the stars are subjected to the influence of an oscillating cylindrical potential. The accelerating, cylindrical background potential is populated with a narrow distribution of stars. By coupling the potential to N-body dynamics, we are able to measure the influence of the potential on the stellar distribution. The simulations provide evidence that the slingshot mechanism can successfully reproduce several stringent observational constraints. These include the stellar spread (both in projected position and in velocity) around the filament, the symmetry in these distributions, and a bulk motion of the stars with respect to the filament. Using simple considerations, we show that star-star interactions are incapable of reproducing these spreads on their own when properly accounting for the gas potential. Thus, properly accounting for the gas potential is essential for understanding the dynamical evolution of star-forming filamentary systems in the era of Gaia (Gaia Collaboration 2016).

  15. Improved scaling of temperature-accelerated dynamics using localization

    NASA Astrophysics Data System (ADS)

    Shim, Yunsic; Amar, Jacques G.

    2016-07-01

    While temperature-accelerated dynamics (TAD) is a powerful method for carrying out non-equilibrium simulations of systems over extended time scales, the computational cost of serial TAD increases approximately as N3 where N is the number of atoms. In addition, although a parallel TAD method based on domain decomposition [Y. Shim et al., Phys. Rev. B 76, 205439 (2007)] has been shown to provide significantly improved scaling, the dynamics in such an approach is only approximate while the size of activated events is limited by the spatial decomposition size. Accordingly, it is of interest to develop methods to improve the scaling of serial TAD. As a first step in understanding the factors which determine the scaling behavior, we first present results for the overall scaling of serial TAD and its components, which were obtained from simulations of Ag/Ag(100) growth and Ag/Ag(100) annealing, and compare with theoretical predictions. We then discuss two methods based on localization which may be used to address two of the primary "bottlenecks" to the scaling of serial TAD with system size. By implementing both of these methods, we find that for intermediate system-sizes, the scaling is improved by almost a factor of N1/2. Some additional possible methods to improve the scaling of TAD are also discussed.

  16. A Gas-Surface Interaction Model based on Accelerated Reactive Molecular Dynamics for Hypersonic Conditions including Thermal Conduction

    DTIC Science & Technology

    2012-02-28

    Interaction Model based on Accelerated Reactive Molecular Dynamics for Hypersonic conditions including Thermal Conduction FA9550-09-1-0157 Schwartzentruber...Dynamics for Hypersonic Conditions including Thermal Conduction Grant/Contract Number: FA9550-09-1-0157 Program Manager: Dr. John Schmisseur PI...through the boundary layer and may chemically react with the vehicle’s thermal protection system (TPS). Many TPS materials act as a catalyst for the

  17. Low substrate temperature deposition of diamond coatings derived from glassy carbon

    DOEpatents

    Holcombe, C.E. Jr.; Seals, R.D.

    1995-09-26

    A process is disclosed for depositing a diamond coating on a substrate at temperatures less than about 550 C. A powder mixture of glassy carbon and diamond particles is passed through a high velocity oxy-flame apparatus whereupon the powders are heated prior to impingement at high velocity against the substrate. The powder mixture contains between 5 and 50 powder volume percent of the diamond particles, and preferably between 5 and 15 powder volume percent. The particles have a size from about 5 to about 100 micrometers, with the diamond particles being about 5 to about 30 micrometers. The flame of the apparatus provides a velocity of about 350 to about 1000 meters per second, with the result that upon impingement upon the substrate, the glassy carbon is phase transformed to diamond as coaxed by the diamond content of the powder mixture. 2 figs.

  18. A Theory for Self-consistent Acceleration of Energetic Charged Particles by Dynamic Small-scale Flux Ropes

    NASA Astrophysics Data System (ADS)

    le Roux, J. A.; Zank, G. P.; Khabarova, O.; Webb, G. M.

    2016-12-01

    Simulations of charged particle acceleration in turbulent plasma regions with numerous small-scale contracting and merging (reconnecting) magnetic islands/flux ropes emphasize the key role of temporary particle trapping in these structures for efficient acceleration that can result in power-law spectra. In response, a comprehensive kinetic transport theory framework was developed by Zank et al. and le Roux et al. to capture the essential physics of energetic particle acceleration in solar wind regions containing numerous dynamic small-scale flux ropes. Examples of test particle solutions exhibiting hard power-law spectra for energetic particles were presented in recent publications by both Zank et al. and le Roux et al.. However, the considerable pressure in the accelerated particles suggests the need for expanding the kinetic transport theory to enable a self-consistent description of energy exchange between energetic particles and small-scale flux ropes. We plan to present the equations of an expanded kinetic transport theory framework that will enable such a self-consistent description.

  19. Pressure Dependence of the Boson Peak of Glassy Glycerol

    DOE PAGES

    Ahart, Muhtar; Aihaiti, Dilare; Hemley, Russell J.; ...

    2017-05-31

    The pressure dependence of the Boson peak (BP) of glycerol, including its behavior across the liquid-glass transition, has been studied under pressure using Raman scattering. A significant increase of the BP frequency was observed with pressure up to 11 GPa at room temperature. The pressure dependence of BP frequency ν BP is proportional to (1+P/P 0) 1/3, where P and P 0 are the pressure and a constant, respectively, the spectra are consistent with a soft potential model. The characteristic length of medium range order is close in size to a cyclic trimer of glycerol molecules, which is predicted asmore » the medium range order of a BP vibration using molecular dynamics simulations. The pressure dependence of a characteristic length of medium range order is nearly constant. The pressure induced structural changes in glycerol can be understood in terms of the shrinkage of voids with cyclic trimers remaining up to at least 11 GPa. Lastly, the pressure dependence of intermolecular O-H stretching mode indicates that the intermolecular hydrogen bond distance gradually decreases below the glass transition pressure of ~5 GPa, while it becomes nearly constant in the glassy state indicating the disappearance of the free volume in the dense glass.« less

  20. Accelerating molecular dynamic simulation on the cell processor and Playstation 3.

    PubMed

    Luttmann, Edgar; Ensign, Daniel L; Vaidyanathan, Vishal; Houston, Mike; Rimon, Noam; Øland, Jeppe; Jayachandran, Guha; Friedrichs, Mark; Pande, Vijay S

    2009-01-30

    Implementation of molecular dynamics (MD) calculations on novel architectures will vastly increase its power to calculate the physical properties of complex systems. Herein, we detail algorithmic advances developed to accelerate MD simulations on the Cell processor, a commodity processor found in PlayStation 3 (PS3). In particular, we discuss issues regarding memory access versus computation and the types of calculations which are best suited for streaming processors such as the Cell, focusing on implicit solvation models. We conclude with a comparison of improved performance on the PS3's Cell processor over more traditional processors. (c) 2008 Wiley Periodicals, Inc.

  1. Dynamic heterogeneity in an orientational glass

    NASA Astrophysics Data System (ADS)

    Caballero, Nirvana B.; Zuriaga, Mariano; Tamarit, Josep Lluís; Serra, Pablo

    2017-11-01

    The family of compounds CBrnCl4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal glassy features, thus deserving special attention in the search for universal glass anomalies. In this work, we studied CBrCl3 dynamics by performing extensive molecular dynamics simulations. Molecules of this compound perform reorientational discrete jumps, where the atoms exchange equivalent positions among each other revealing a cage-orientational jump motion fully comparable to the cage-rototranslational jump motion in supercooled liquids. Correlation times were calculated from rotational autocorrelation functions showing good agreement with previous reported dielectric results. From mean waiting and persistence times calculated directly from trajectory results, we are able to explain which microscopic mechanisms lead to characteristic times associated with α- and β-relaxation times measured experimentally. We found that two nonequivalent groups of molecules have a longer characteristic time than the other two nonequivalent groups, both of them belonging to the asymmetric unit of the monoclinic (C2/c) lattice.

  2. Dynamic heterogeneity in an orientational glass.

    PubMed

    Caballero, Nirvana B; Zuriaga, Mariano; Tamarit, Josep Lluís; Serra, Pablo

    2017-11-14

    The family of compounds CBr n Cl 4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal glassy features, thus deserving special attention in the search for universal glass anomalies. In this work, we studied CBrCl 3 dynamics by performing extensive molecular dynamics simulations. Molecules of this compound perform reorientational discrete jumps, where the atoms exchange equivalent positions among each other revealing a cage-orientational jump motion fully comparable to the cage-rototranslational jump motion in supercooled liquids. Correlation times were calculated from rotational autocorrelation functions showing good agreement with previous reported dielectric results. From mean waiting and persistence times calculated directly from trajectory results, we are able to explain which microscopic mechanisms lead to characteristic times associated with α- and β-relaxation times measured experimentally. We found that two nonequivalent groups of molecules have a longer characteristic time than the other two nonequivalent groups, both of them belonging to the asymmetric unit of the monoclinic (C2/c) lattice.

  3. Community Petascale Project for Accelerator Science and Simulation: Advancing Computational Science for Future Accelerators and Accelerator Technologies

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Spentzouris, P.; /Fermilab; Cary, J.

    The design and performance optimization of particle accelerators are essential for the success of the DOE scientific program in the next decade. Particle accelerators are very complex systems whose accurate description involves a large number of degrees of freedom and requires the inclusion of many physics processes. Building on the success of the SciDAC-1 Accelerator Science and Technology project, the SciDAC-2 Community Petascale Project for Accelerator Science and Simulation (ComPASS) is developing a comprehensive set of interoperable components for beam dynamics, electromagnetics, electron cooling, and laser/plasma acceleration modelling. ComPASS is providing accelerator scientists the tools required to enable the necessarymore » accelerator simulation paradigm shift from high-fidelity single physics process modeling (covered under SciDAC1) to high-fidelity multiphysics modeling. Our computational frameworks have been used to model the behavior of a large number of accelerators and accelerator R&D experiments, assisting both their design and performance optimization. As parallel computational applications, the ComPASS codes have been shown to make effective use of thousands of processors. ComPASS is in the first year of executing its plan to develop the next-generation HPC accelerator modeling tools. ComPASS aims to develop an integrated simulation environment that will utilize existing and new accelerator physics modules with petascale capabilities, by employing modern computing and solver technologies. The ComPASS vision is to deliver to accelerator scientists a virtual accelerator and virtual prototyping modeling environment, with the necessary multiphysics, multiscale capabilities. The plan for this development includes delivering accelerator modeling applications appropriate for each stage of the ComPASS software evolution. Such applications are already being used to address challenging problems in accelerator design and optimization. The Com

  4. Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion.

    PubMed

    Cheng, Tao; Jaramillo-Botero, Andrés; Goddard, William A; Sun, Huai

    2014-07-02

    We develop here the methodology for dramatically accelerating the ReaxFF reactive force field based reactive molecular dynamics (RMD) simulations through use of the bond boost concept (BB), which we validate here for describing hydrogen combustion. The bond order, undercoordination, and overcoordination concepts of ReaxFF ensure that the BB correctly adapts to the instantaneous configurations in the reactive system to automatically identify the reactions appropriate to receive the bond boost. We refer to this as adaptive Accelerated ReaxFF Reactive Dynamics or aARRDyn. To validate the aARRDyn methodology, we determined the detailed sequence of reactions for hydrogen combustion with and without the BB. We validate that the kinetics and reaction mechanisms (that is the detailed sequences of reactive intermediates and their subsequent transformation to others) for H2 oxidation obtained from aARRDyn agrees well with the brute force reactive molecular dynamics (BF-RMD) at 2498 K. Using aARRDyn, we then extend our simulations to the whole range of combustion temperatures from ignition (798 K) to flame temperature (2998K), and demonstrate that, over this full temperature range, the reaction rates predicted by aARRDyn agree well with the BF-RMD values, extrapolated to lower temperatures. For the aARRDyn simulation at 798 K we find that the time period for half the H2 to form H2O product is ∼538 s, whereas the computational cost was just 1289 ps, a speed increase of ∼0.42 trillion (10(12)) over BF-RMD. In carrying out these RMD simulations we found that the ReaxFF-COH2008 version of the ReaxFF force field was not accurate for such intermediates as H3O. Consequently we reoptimized the fit to a quantum mechanics (QM) level, leading to the ReaxFF-OH2014 force field that was used in the simulations.

  5. An improved cellular automata model for train operation simulation with dynamic acceleration

    NASA Astrophysics Data System (ADS)

    Li, Wen-Jun; Nie, Lei

    2018-03-01

    Urban rail transit plays an important role in the urban public traffic because of its advantages of fast speed, large transport capacity, high safety, reliability and low pollution. This study proposes an improved cellular automaton (CA) model by considering the dynamic characteristic of the train acceleration to analyze the energy consumption and train running time. Constructing an effective model for calculating energy consumption to aid train operation improvement is the basis for studying and analyzing energy-saving measures for urban rail transit system operation.

  6. A Thermodynamic Theory of Solid Viscoelasticity. Part 3: Nonlinear Glassy Viscoelasticity, Stability Constraints, Specifications

    NASA Technical Reports Server (NTRS)

    Freed, Alan; Leonov, Arkady I.

    2002-01-01

    This paper, the last in the series, continues developing the nonlinear constitutive relations for non-isothermal, compressible, solid viscoelasticity. We initially discuss a single integral approach, more suitable for the glassy state of rubber-like materials, with basic functionals involved in the thermodynamic description for this type of viscoelasticity. Then we switch our attention to analyzing stability constraints, imposed on the general formulation of the nonlinear theory of solid viscoelasticity. Finally, we discuss specific (known from the literature or new) expressions for material functions that are involved in the constitutive formulations of both the rubber-like and glassy-like, complementary parts of the theory.

  7. Conceptual design of a pulsed-power accelerator optimized for megajoule-class 1-TPa dynamic-material-physics experiments

    DOE PAGES

    Stygar, William A.; Reisman, David B.; Stoltzfus, Brian S.; ...

    2016-07-07

    In this study, we have developed a conceptual design of a next-generation pulsed-power accelerator that is optmized for driving megajoule-class dynamic-material-physics experiments at pressures as high as 1 TPa. The design is based on an accelerator architecture that is founded on three concepts: single-stage electrical-pulse compression, impedance matching, and transit-time-isolated drive circuits. Since much of the accelerator is water insulated, we refer to this machine as Neptune. The prime power source of Neptune consists of 600 independent impedance-matched Marx generators. As much as 0.8 MJ and 20 MA can be delivered in a 300-ns pulse to a 16-mΩ physics load;more » hence Neptune is a megajoule-class 20-MA arbitrary waveform generator. Neptune will allow the international scientific community to conduct dynamic equation-of-state, phase-transition, mechanical-property, and other material-physics experiments with a wide variety of well-defined drive-pressure time histories. Because Neptune can deliver on the order of a megajoule to a load, such experiments can be conducted on centimeter-scale samples at terapascal pressures with time histories as long as 1 μs.« less

  8. On-the-fly transition search and applications to temperature-accelerated dynamics

    NASA Astrophysics Data System (ADS)

    Shim, Yunsic; Amar, Jacques

    2015-03-01

    Temperature-accelerated dynamics (TAD) is a powerful method to study non-equilibrium processes and has been providing surprising insights for a variety of systems. While serial TAD simulations have been limited by the roughly N3 increase in the computational cost as a function of the number of atoms N in the system, recently we have shown that by carrying out parallel TAD simulations which combine spatial decomposition with our semi-rigorous synchronous sublattice algorithm, significantly improved scaling is possible. However, in this approach the size of activated events is limited by the processor size while the dynamics is not exact. Here we discuss progress in improving the scaling of serial TAD by combining the use of on-the-fly transition searching with our previously developed localized saddle-point method. We demonstrate improved performance for the cases of Ag/Ag(100) annealing and Cu/Cu(100) growth. Supported by NSF DMR-1410840.

  9. Generation of fine hydromagmatic ash by growth and disintegration of glassy rinds

    USGS Publications Warehouse

    Mastin, L.G.

    2007-01-01

    The deposits of mafic hydromagmatic eruptions are more fine grained and variable in vesicularity than dry magmatic deposits. Blocky, equant shapes of many hydromagmatic clasts also contrast with droplet, thread, and bubble wall morphology of dry magmatic fragments. Small (glassy rinds on pyroclast surfaces as they deform within turbulent flows. This process, termed "turbulent shedding", may occur during the expansion phase of vapor explosions or during turbulent but nonexplosive mixing of magma with water, steam, or water sprays. The occurrence of turbulent shedding and the resulting fragment sizes depend on the timescale for rind growth and the timescale between disturbances that remove or disintegrate glassy rinds. Turbulent shedding is directly observable in some small littoral jets at Kilauea. Calculations suggest that, in the presence of liquid water or water sprays, glassy rinds having a thickness of microns to millimeters should form in milliseconds to seconds. This is similar to the timescale between turbulent velocity fluctuations that can shred lava globules and remove such rinds. The fraction of a deposit consisting of fine ash should increase with the duration of this process: Large-scale Surtseyan jets generate hundreds or thousands of shedding events; bubble bursts or tephra jets at Kilauea's coast may produce only a few.

  10. Mating behavior and vibrational mimicry in the glassy-winged sharpshooter, Homalodisca vitripennis

    USDA-ARS?s Scientific Manuscript database

    Vibrational communication is widespread in insects, particularly in leafhoppers where the pair formation process is mediated by species-specific vibrational signals. One important pest using vibrational communication, glassy-winged sharpshooter (GWSS), Homalodisca vitripennis, is a vector of Xylella...

  11. Ultrananocrystalline Diamond Cantilever Wide Dynamic Range Acceleration/Vibration /Pressure Sensor

    DOEpatents

    Krauss, Alan R.; Gruen, Dieter M.; Pellin, Michael J.; Auciello, Orlando

    2003-09-02

    An ultrananocrystalline diamond (UNCD) element formed in a cantilever configuration is used in a highly sensitive, ultra-small sensor for measuring acceleration, shock, vibration and static pressure over a wide dynamic range. The cantilever UNCD element may be used in combination with a single anode, with measurements made either optically or by capacitance. In another embodiment, the cantilever UNCD element is disposed between two anodes, with DC voltages applied to the two anodes. With a small AC modulated voltage applied to the UNCD cantilever element and because of the symmetry of the applied voltage and the anode-cathode gap distance in the Fowler-Nordheim equation, any change in the anode voltage ratio V1/V2 required to maintain a specified current ratio precisely matches any displacement of the UNCD cantilever element from equilibrium. By measuring changes in the anode voltage ratio required to maintain a specified current ratio, the deflection of the UNCD cantilever can be precisely determined. By appropriately modulating the voltages applied between the UNCD cantilever and the two anodes, or limit electrodes, precise independent measurements of pressure, uniaxial acceleration, vibration and shock can be made. This invention also contemplates a method for fabricating the cantilever UNCD structure for the sensor.

  12. Ultrananocrystalline diamond cantilever wide dynamic range acceleration/vibration/pressure sensor

    DOEpatents

    Krauss, Alan R [Naperville, IL; Gruen, Dieter M [Downers Grove, IL; Pellin, Michael J [Naperville, IL; Auciello, Orlando [Bolingbrook, IL

    2002-07-23

    An ultrananocrystalline diamond (UNCD) element formed in a cantilever configuration is used in a highly sensitive, ultra-small sensor for measuring acceleration, shock, vibration and static pressure over a wide dynamic range. The cantilever UNCD element may be used in combination with a single anode, with measurements made either optically or by capacitance. In another embodiment, the cantilever UNCD element is disposed between two anodes, with DC voltages applied to the two anodes. With a small AC modulated voltage applied to the UNCD cantilever element and because of the symmetry of the applied voltage and the anode-cathode gap distance in the Fowler-Nordheim equation, any change in the anode voltage ratio V1/N2 required to maintain a specified current ratio precisely matches any displacement of the UNCD cantilever element from equilibrium. By measuring changes in the anode voltage ratio required to maintain a specified current ratio, the deflection of the UNCD cantilever can be precisely determined. By appropriately modulating the voltages applied between the UNCD cantilever and the two anodes, or limit electrodes, precise independent measurements of pressure, uniaxial acceleration, vibration and shock can be made. This invention also contemplates a method for fabricating the cantilever UNCD structure for the sensor.

  13. Acceleration of hepatobiliary dynamics in liver transplant donors.

    PubMed

    Aktaş, A; Koyuncu, A; Yalçin, H

    2004-01-01

    This study compared hepatobiliary scintigraphy findings in livers before and after liver graft donation to examine whether there is a change in hepatobiliary dynamics. Nine donors underwent hepatobiliary scintigraphy with intravenous injection of Tc-99m mebrofenin 1 day before and during the first week after left liver lobectomy. Five donors also underwent additional scintigraphy more than 1 year postsurgery. Images were acquired every second for the first minute, and then every minute for the next 40 minutes. Hepatic arterial perfusion index and portal perfusion index(PPI) were calculated from the images acquired during the first minute. For the function phase the computed parameters included: hepatic extraction efficiency, (HEE), time to appearance of activity in the intrahepatic biliary channels, and in the intestine, time to half maximal activity, and activity retained in the liver parenchyma at 40 minutes. Time to appearance of intrahepatic biliary channels and of intestinal activity was shorter among scintigraphies obtained within 1 week postsurgery compared to the preoperative values. Early after the operation HEE increased and PPI decreased significantly. Visual inspection of the scintigraphy scan obtained in all donors, within the first week postsurgery revealed hypertrophy of the right liver lobe. None of the patients showed progression of right lobe activity to the left side, even among scans obtained more than 1 year after donation. Reduced time to activity in the biliary channels and intestine and increased HEE suggest acceleration of hepatobiliary dynamics.

  14. Commnity Petascale Project for Accelerator Science And Simulation: Advancing Computational Science for Future Accelerators And Accelerator Technologies

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Spentzouris, Panagiotis; /Fermilab; Cary, John

    The design and performance optimization of particle accelerators are essential for the success of the DOE scientific program in the next decade. Particle accelerators are very complex systems whose accurate description involves a large number of degrees of freedom and requires the inclusion of many physics processes. Building on the success of the SciDAC-1 Accelerator Science and Technology project, the SciDAC-2 Community Petascale Project for Accelerator Science and Simulation (ComPASS) is developing a comprehensive set of interoperable components for beam dynamics, electromagnetics, electron cooling, and laser/plasma acceleration modelling. ComPASS is providing accelerator scientists the tools required to enable the necessarymore » accelerator simulation paradigm shift from high-fidelity single physics process modeling (covered under SciDAC1) to high-fidelity multiphysics modeling. Our computational frameworks have been used to model the behavior of a large number of accelerators and accelerator R&D experiments, assisting both their design and performance optimization. As parallel computational applications, the ComPASS codes have been shown to make effective use of thousands of processors.« less

  15. Rayleigh-Taylor mixing with time-dependent acceleration

    NASA Astrophysics Data System (ADS)

    Abarzhi, Snezhana

    2016-10-01

    We extend the momentum model to describe Rayleigh-Taylor (RT) mixing driven by a time-dependent acceleration. The acceleration is a power-law function of time, similarly to astrophysical and plasma fusion applications. In RT flow the dynamics of a fluid parcel is driven by a balance per unit mass of the rates of momentum gain and loss. We find analytical solutions in the cases of balanced and imbalanced gains and losses, and identify their dependence on the acceleration exponent. The existence is shown of two typical regimes of self-similar RT mixing-acceleration-driven Rayleigh-Taylor-type and dissipation-driven Richtymer-Meshkov-type with the latter being in general non-universal. Possible scenarios are proposed for transitions from the balanced dynamics to the imbalanced self-similar dynamics. Scaling and correlations properties of RT mixing are studied on the basis of dimensional analysis. Departures are outlined of RT dynamics with time-dependent acceleration from canonical cases of homogeneous turbulence as well as blast waves with first and second kind self-similarity. The work is supported by the US National Science Foundation.

  16. Manufacturing Error Effects on Mechanical Properties and Dynamic Characteristics of Rotor Parts under High Acceleration

    NASA Astrophysics Data System (ADS)

    Jia, Mei-Hui; Wang, Cheng-Lin; Ren, Bin

    2017-07-01

    Stress, strain and vibration characteristics of rotor parts should be changed significantly under high acceleration, manufacturing error is one of the most important reason. However, current research on this problem has not been carried out. A rotor with an acceleration of 150,000 g is considered as the objective, the effects of manufacturing errors on rotor mechanical properties and dynamic characteristics are executed by the selection of the key affecting factors. Through the force balance equation of the rotor infinitesimal unit establishment, a theoretical model of stress calculation based on slice method is proposed and established, a formula for the rotor stress at any point derives. A finite element model (FEM) of rotor with holes is established with manufacturing errors. The changes of the stresses and strains of a rotor in parallelism and symmetry errors are analyzed, which verify the validity of the theoretical model. The pre-stressing modal analysis is performed based on the aforementioned static analysis. The key dynamic characteristics are analyzed. The results demonstrated that, as the parallelism and symmetry errors increase, the equivalent stresses and strains of the rotor slowly increase linearly, the highest growth rate does not exceed 4%, the maximum change rate of natural frequency is 0.1%. The rotor vibration mode is not significantly affected. The FEM construction method of the rotor with manufacturing errors can be utilized for the quantitative research on rotor characteristics, which will assist in the active control of rotor component reliability under high acceleration.

  17. Substrate-borne vibrational signals in intraspecific communication of glassy-winged sharpshooters (GWSS)

    USDA-ARS?s Scientific Manuscript database

    Exploitation of vibrational signals for suppressing glassy-winged sharpshooter (GWSS) populations could prove to be a useful tool. However, existing knowledge on GWSS vibrational communication is insufficient to implement a management program for this pest in California. Therefore, the objective of ...

  18. Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions.

    PubMed

    Doshi, Urmi; Hamelberg, Donald

    2012-11-13

    In enhanced sampling techniques, the precision of the reweighted ensemble properties is often decreased due to large variation in statistical weights and reduction in the effective sampling size. To abate this reweighting problem, here, we propose a general accelerated molecular dynamics (aMD) approach in which only the rotatable dihedrals are subjected to aMD (RaMD), unlike the typical implementation wherein all dihedrals are boosted (all-aMD). Nonrotatable and improper dihedrals are marginally important to conformational changes or the different rotameric states. Not accelerating them avoids the sharp increases in the potential energies due to small deviations from their minimum energy conformations and leads to improvement in the precision of RaMD. We present benchmark studies on two model dipeptides, Ace-Ala-Nme and Ace-Trp-Nme, simulated with normal MD, all-aMD, and RaMD. We carry out a systematic comparison between the performances of both forms of aMD using a theory that allows quantitative estimation of the effective number of sampled points and the associated uncertainty. Our results indicate that, for the same level of acceleration and simulation length, as used in all-aMD, RaMD results in significantly less loss in the effective sample size and, hence, increased accuracy in the sampling of φ-ψ space. RaMD yields an accuracy comparable to that of all-aMD, from simulation lengths 5 to 1000 times shorter, depending on the peptide and the acceleration level. Such improvement in speed and accuracy over all-aMD is highly remarkable, suggesting RaMD as a promising method for sampling larger biomolecules.

  19. Local Structure and Ion Transport in Glassy Poly(ethylene oxide styrene) Copolymers

    NASA Astrophysics Data System (ADS)

    Yang, Han-Chang; Mays, Jimmy; Sokolov, Alexei P.; Winey, Karen I.

    2014-03-01

    Polymer electrolytes have attracted attention for a wide variety of applications in energy production such as lithium-ion batteries and fuel cells. The concept of free volume provides important information about ion mobility and chain dynamics in the polymer matrix. Researchers have recently demonstrated that ion transport in glassy polymer can be improved by designing a system with high free volume. We have studied the effect of temperature and humidity on the intermolecular correlations of poly(ethylene oxide styrene-block-styrene) (PEOSt- b-St) block copolymer and poly(ethylene oxide styrene) (PEOSt) homopolymer using in situ multi-angle x-ray scattering across a wide range of scattering angles (q = 0.007-1.5 Å-1) . An increase in backbone-to-backbone distance is observed, indicating an increase in free volume between different polymer main chains. Structural characterization of the polymer segments will be discussed together with conductivity and dielectric results to better understand the ion transport mechanism in the local environment of the polymer system. Department of Chemistry, University of Tennessee.

  20. Raman Spectroscopy of Isotopic Water Diffusion in Ultraviscous, Glassy, and Gel States in Aerosol by Use of Optical Tweezers.

    PubMed

    Davies, James F; Wilson, Kevin R

    2016-02-16

    The formation of ultraviscous, glassy, and amorphous gel states in aqueous aerosol following the loss of water results in nonequilibrium dynamics due to the extended time scales for diffusive mixing. Existing techniques for measuring water diffusion by isotopic exchange are limited by contact of samples with the substrate, and methods applied to infer diffusion coefficients from mass transport in levitated droplets requires analysis by complex coupled differential equations to derive diffusion coefficients. We present a new technique that combines contactless levitation with aerosol optical tweezers with isotopic exchange (D2O/H2O) to measure the water diffusion coefficient over a broad range (Dw ≈ 10(-12)-10(-17) m(2)·s(-1)) in viscous organic liquids (citric acid, sucrose, and shikimic acid) and inorganic gels (magnesium sulfate, MgSO4). For the organic liquids in binary and ternary mixtures, Dw depends on relative humidity and follows a simple compositional Vignes relationship. In MgSO4 droplets, water diffusivity decreases sharply with water activity and is consistent with predictions from percolation theory. These measurements show that, by combining micrometer-sized particle levitation (a contactless measurement with rapid mixing times) with an established probe of water diffusion, Dw can be simply and directly quantified for amorphous and glassy states that are inaccessible to existing methods.

  1. Raman Spectroscopy of Isotopic Water Diffusion in Ultraviscous, Glassy, and Gel States in Aerosol by Use of Optical Tweezers

    DOE PAGES

    Davies, James F.; Wilson, Kevin R.

    2016-01-11

    The formation of ultraviscous, glassy, and amorphous gel states in aqueous aerosol following the loss of water results in nonequilibrium dynamics due to the extended time scales for diffusive mixing. Existing techniques for measuring water diffusion by isotopic exchange are limited by contact of samples with the substrate, and methods applied to infer diffusion coefficients from mass transport in levitated droplets requires analysis by complex coupled differential equations to derive diffusion coefficients. Here, we present a new technique that combines contactless levitation with aerosol optical tweezers with isotopic exchange (D 2O/H 2O) to measure the water diffusion coefficient over amore » broad range (D w ≈ 10 -12-10 -17 m 2s -1) in viscous organic liquids (citric acid, sucrose, and shikimic acid) and inorganic gels (magnesium sulfate, MgSO 4). For the organic liquids in binary and ternary mixtures, D w depends on relative humidity and follows a simple compositional Vignes relationship. In MgSO 4 droplets, water diffusivity decreases sharply with water activity and is consistent with predictions from percolation theory. These measurements show that, by combining micrometer-sized particle levitation (a contactless measurement with rapid mixing times) with an established probe of water diffusion, D w can be simply and directly quantified for amorphous and glassy states that are inaccessible to existing methods.« less

  2. Sloshing dynamics modulated fluid angular momentum and moment fluctuations driven by orbital gravity gradient and jitter accelerations in microgravity

    NASA Technical Reports Server (NTRS)

    Hung, R. J.; Pan, H. L.

    1995-01-01

    The dynamical behavior of spacecraft propellant affected by the asymmetric combined gravity gradient and jitter accelerations, in particular the effect of surface tension on partially-filled rotating fluids applicable to a full-scale Gravity Probe-B Spacecraft dewar tank has been investigated. Three different cases of orbital accelerations: (1) gravity gradient-dominated, (2) equally weighted between gravity gradient and jitter, and (3) gravity jitter-dominated accelerations are studied. The results of slosh wave excitation along the liquid-vapor interface induced by gravity gradient-dominated accelerations provide a torsional moment with tidal motion of bubble oscillations in the rotating dewar. The results are clearly seen from the twisting shape of the bubble oscillations driven by gravity gradient-dominated acceleration. The results of slosh wave excitation along the liquid-vapor interface induced by gravity jitter-dominated acceleration indicate the results of bubble motion in a manner of down-and-up and leftward-and-rightward movement of oscillation when the bubble is rotating with respect to rotating dewar axis. Fluctuations of angular momentum, fluid moment and bubble mass center caused by slosh wave excitations driven by gravity gradient acceleration or gravity jitter acceleration are also investigated.

  3. Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

    PubMed Central

    2013-01-01

    The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling. PMID:24634618

  4. Particle acceleration in the dynamic magnetotail: Orbits in self-consistent three-dimensional MHD fields

    NASA Technical Reports Server (NTRS)

    Birn, Joachim; Hesse, Michael

    1994-01-01

    The acceleration of protons in a dynamically evolving magnetotail is investigated by tracing particles in the fields obtained from a three-dimensional resistive magnetohydrodynamic (MHD) simulation. The MHD simulation, representing plasmoid formation and ejection through a near-Earth reconnection process, leads to cross-tail electric fields of up to approximately 4 mV/m with integrated voltages across the tail of up to approximately 200 kV. Energization of particles takes place over a wide range along the tail, due to the large spatial extent of the increased electric field together with the finite cross-tail extent of the electric field region. Such accelerated particles appear earthward of the neutral line over a significant portion of the closed field line region inside of the separatrix, not just in the vicinity of the separatrix. Two different acceleration processes are identified: a 'quasi-potential' acceleration, due to particle motion in the direction of the cross-tail electric field, and a 'quasi-betatron' effect, which consists of multiple energy gains from repeated crossings of the acceleration region, mostly on Speiser-type orbits, in the spatially varying induced electric field. The major source region for accelerated particles in the hundreds of keV range is the central plasma sheet at the dawn flank outside the reconnection site. Since this source plasma is already hot and dense, its moderate energization by a factor of approximately 2 may be sufficient to explain the observed increases in the energetic particle fluxes. Particles from the tail are the source of beams at the plasma sheet/lobe boundary. The temporal increase in the energetic particle fluxes, estimated from the increase in energy gain, occurs on a fast timescale of a few minutes, coincident with a strong increase in B(sub z), despite the fact that the inner boundary ('injection boundary') of the distribution of energized particles is fairly smooth.

  5. Rayleigh-Taylor mixing with space-dependent acceleration

    NASA Astrophysics Data System (ADS)

    Abarzhi, Snezhana

    2016-11-01

    We extend the momentum model to describe Rayleigh-Taylor (RT) mixing driven by a space-dependent acceleration. The acceleration is a power-law function of space coordinate, similarly to astrophysical and plasma fusion applications. In RT flow the dynamics of a fluid parcel is driven by a balance per unit mass of the rates of momentum gain and loss. We find analytical solutions in the cases of balanced and imbalanced gains and losses, and identify their dependence on the acceleration exponent. The existence is shown of two typical sub-regimes of self-similar RT mixing - the acceleration-driven Rayleigh-Taylor-type mixing and dissipation-driven Richtymer-Meshkov-type mixing with the latter being in general non-universal. Possible scenarios are proposed for transitions from the balanced dynamics to the imbalanced self-similar dynamics. Scaling and correlations properties of RT mixing are studied on the basis of dimensional analysis. Departures are outlined of RT dynamics with space-dependent acceleration from canonical cases of homogeneous turbulence as well as blast waves with first and second kind self-similarity. The work is supported by the US National Science Foundation.

  6. Status of MAPA (Modular Accelerator Physics Analysis) and the Tech-X Object-Oriented Accelerator Library

    NASA Astrophysics Data System (ADS)

    Cary, J. R.; Shasharina, S.; Bruhwiler, D. L.

    1998-04-01

    The MAPA code is a fully interactive accelerator modeling and design tool consisting of a GUI and two object-oriented C++ libraries: a general library suitable for treatment of any dynamical system, and an accelerator library including many element types plus an accelerator class. The accelerator library inherits directly from the system library, which uses hash tables to store any relevant parameters or strings. The GUI can access these hash tables in a general way, allowing the user to invoke a window displaying all relevant parameters for a particular element type or for the accelerator class, with the option to change those parameters. The system library can advance an arbitrary number of dynamical variables through an arbitrary mapping. The accelerator class inherits this capability and overloads the relevant functions to advance the phase space variables of a charged particle through a string of elements. Among other things, the GUI makes phase space plots and finds fixed points of the map. We discuss the object hierarchy of the two libraries and use of the code.

  7. Boson peak as a probe of quantum effects in a glassy state of biomolecules: the case of L-cysteine.

    PubMed

    Lima, T A; Ishikawa, M S; Martinho, H S

    2014-02-01

    Some physical properties of hydrated biomolecules, e.g., the occurrence of a boson peak, have been recognized to resemble those of glassy states. The present work shows that quantum fluctuations play a fundamental role in describing the glassy state of biomolecules, particularly at lower hydration levels. There is a linear relationship between the quantumness and the slope of the temperature dependence of the boson peak frequency, which is used to classify the extent of quantum contributions to the glassy state of glasses in general. Lastly, we demonstrate that the boson peak two-band spectral structure that is observed in some cases can be directly linked to the anisotropy of the elastic properties of the material. The amino acid L-cysteine is studied in detail. The findings are compared with previously reported data for other macromolecules.

  8. Identifying the Interaction of Vancomycin With Novel pH-Responsive Lipids as Antibacterial Biomaterials Via Accelerated Molecular Dynamics and Binding Free Energy Calculations.

    PubMed

    Ahmed, Shaimaa; Vepuri, Suresh B; Jadhav, Mahantesh; Kalhapure, Rahul S; Govender, Thirumala

    2018-06-01

    Nano-drug delivery systems have proven to be an efficient formulation tool to overcome the challenges with current antibiotics therapy and resistance. A series of pH-responsive lipid molecules were designed and synthesized for future liposomal formulation as a nano-drug delivery system for vancomycin at the infection site. The structures of these lipids differ from each other in respect of hydrocarbon tails: Lipid1, 2, 3 and 4 have stearic, oleic, linoleic, and linolenic acid hydrocarbon chains, respectively. The impact of variation in the hydrocarbon chain in the lipid structure on drug encapsulation and release profile, as well as mode of drug interaction, was investigated using molecular modeling analyses. A wide range of computational tools, including accelerated molecular dynamics, normal molecular dynamics, binding free energy calculations and principle component analysis, were applied to provide comprehensive insight into the interaction landscape between vancomycin and the designed lipid molecules. Interestingly, both MM-GBSA and MM-PBSA binding affinity calculations using normal molecular dynamics and accelerated molecular dynamics trajectories showed a very consistent trend, where the order of binding affinity towards vancomycin was lipid4 > lipid1 > lipid2 > lipid3. From both normal molecular dynamics and accelerated molecular dynamics, the interaction of lipid3 with vancomycin is demonstrated to be the weakest (∆G binding  = -2.17 and -11.57, for normal molecular dynamics and accelerated molecular dynamics, respectively) when compared to other complexes. We believe that the degree of unsaturation of the hydrocarbon chain in the lipid molecules may impact on the overall conformational behavior, interaction mode and encapsulation (wrapping) of the lipid molecules around the vancomycin molecule. This thorough computational analysis prior to the experimental investigation is a valuable approach to guide for predicting the encapsulation

  9. Essential energy space random walk via energy space metadynamics method to accelerate molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Li, Hongzhi; Min, Donghong; Liu, Yusong; Yang, Wei

    2007-09-01

    To overcome the possible pseudoergodicity problem, molecular dynamic simulation can be accelerated via the realization of an energy space random walk. To achieve this, a biased free energy function (BFEF) needs to be priori obtained. Although the quality of BFEF is essential for sampling efficiency, its generation is usually tedious and nontrivial. In this work, we present an energy space metadynamics algorithm to efficiently and robustly obtain BFEFs. Moreover, in order to deal with the associated diffusion sampling problem caused by the random walk in the total energy space, the idea in the original umbrella sampling method is generalized to be the random walk in the essential energy space, which only includes the energy terms determining the conformation of a region of interest. This essential energy space generalization allows the realization of efficient localized enhanced sampling and also offers the possibility of further sampling efficiency improvement when high frequency energy terms irrelevant to the target events are free of activation. The energy space metadynamics method and its generalization in the essential energy space for the molecular dynamics acceleration are demonstrated in the simulation of a pentanelike system, the blocked alanine dipeptide model, and the leucine model.

  10. Dynamic Pressure Distribution due to Horizontal Acceleration in Spherical LNG Tank with Cylindrical Central Part

    NASA Astrophysics Data System (ADS)

    Ko, Dae-Eun; Shin, Sang-Hoon

    2017-11-01

    Spherical LNG tanks having many advantages such as structural safety are used as a cargo containment system of LNG carriers. However, it is practically difficult to fabricate perfectly spherical tanks of different sizes in the yard. The most effective method of manufacturing LNG tanks of various capacities is to insert a cylindrical part at the center of existing spherical tanks. While a simplified high-precision analysis method for the initial design of the spherical tanks has been developed for both static and dynamic loads, in the case of spherical tanks with a cylindrical central part, the analysis method available only considers static loads. The purpose of the present study is to derive the dynamic pressure distribution due to horizontal acceleration, which is essential for developing an analysis method that considers dynamic loads as well.

  11. Glassy Dynamics in the Adaptive Immune Response Prevents Autoimmune Disease

    NASA Astrophysics Data System (ADS)

    Sun, Jun; Deem, Michael

    2006-03-01

    The immune system normally protects the human host against death by infection. However, when an immune response is mistakenly directed at self antigens, autoimmune disease can occur. We describe a model of protein evolution to simulate the dynamics of the adaptive immune response to antigens. Computer simulations of the dynamics of antibody evolution show that different evolutionary mechanisms, namely gene segment swapping and point mutation, lead to different evolved antibody binding affinities. Although a combination of gene segment swapping and point mutation can yield a greater affinity to a specific antigen than point mutation alone, the antibodies so evolved are highly cross-reactive and would cause autoimmune disease, and this is not the chosen dynamics of the immune system. We suggest that in the immune system a balance has evolved between binding affinity and specificity in the mechanism for searching the amino acid sequence space of antibodies. Our model predicts that chronic infection may lead to autoimmune disease as well due to cross-reactivity and suggests a broad distribution for the time of onset of autoimmune disease due to chronic exposure. The slow search of antibody sequence space by point mutation leads to the broad of distribution times.

  12. Diazonium Chemistry for the Bio-Functionalization of Glassy Nanostring Resonator Arrays

    PubMed Central

    Zheng, Wei; Du, Rongbing; Cao, Yong; Mohammad, Mohammad A.; Dew, Steven K.; McDermott, Mark T.; Evoy, Stephane

    2015-01-01

    Resonant glassy nanostrings have been employed for the detection of biomolecules. These devices offer high sensitivity and amenability to large array integration and multiplexed assays. Such a concept has however been impaired by the lack of stable and biocompatible linker chemistries. Diazonium salt reduction-induced aryl grafting is an aqueous-based process providing strong chemical adhesion. In this work, diazonium-based linker chemistry was performed for the first time on glassy nanostrings, which enabled the bio-functionalization of such devices. Large arrays of nanostrings with ultra-narrow widths down to 10 nm were fabricated employing electron beam lithography. Diazonium modification was first developed on SiCN surfaces and validated by X-ray photoelectron spectroscopy. Similarly modified nanostrings were then covalently functionalized with anti-rabbit IgG as a molecular probe. Specific enumeration of rabbit IgG was successfully performed through observation of downshifts of resonant frequencies. The specificity of this enumeration was confirmed through proper negative control experiments. Helium ion microscopy further verified the successful functionalization of nanostrings. PMID:26263989

  13. Diazonium Chemistry for the Bio-Functionalization of Glassy Nanostring Resonator Arrays.

    PubMed

    Zheng, Wei; Du, Rongbing; Cao, Yong; Mohammad, Mohammad A; Dew, Steven K; McDermott, Mark T; Evoy, Stephane

    2015-07-30

    Resonant glassy nanostrings have been employed for the detection of biomolecules. These devices offer high sensitivity and amenability to large array integration and multiplexed assays. Such a concept has however been impaired by the lack of stable and biocompatible linker chemistries. Diazonium salt reduction-induced aryl grafting is an aqueous-based process providing strong chemical adhesion. In this work, diazonium-based linker chemistry was performed for the first time on glassy nanostrings, which enabled the bio-functionalization of such devices. Large arrays of nanostrings with ultra-narrow widths down to 10 nm were fabricated employing electron beam lithography. Diazonium modification was first developed on SiCN surfaces and validated by X-ray photoelectron spectroscopy. Similarly modified nanostrings were then covalently functionalized with anti-rabbit IgG as a molecular probe. Specific enumeration of rabbit IgG was successfully performed through observation of downshifts of resonant frequencies. The specificity of this enumeration was confirmed through proper negative control experiments. Helium ion microscopy further verified the successful functionalization of nanostrings.

  14. The application of statistical mechanics on the study of glassy behaviors in transportation networks and dynamics in models of financial markets

    NASA Astrophysics Data System (ADS)

    Yeung, Chi Ho

    In this thesis, we study two interdisciplinary problems in the framework of statistical physics, which show the broad applicability of physics on problems with various origins. The first problem corresponds to an optimization problem in allocating resources on random regular networks. Frustrations arise from competition for resources. When the initial resources are uniform, different regimes with discrete fractions of satisfied nodes are observed, resembling the Devil's staircase. We apply the spin glass theory in analyses and demonstrate how functional recursions are converted to simple recursions of probabilities. Equilibrium properties such as the average energy and the fraction of free nodes are derived. When the initial resources are bimodally distributed, increases in the fraction of rich nodes induce a glassy transition, entering a glassy phase described by the existence of multiple metastable states, in which we employ the replica symmetry breaking ansatz for analysis. The second problem corresponds to the study of multi-agent systems modeling financial markets. Agents in the system trade among themselves, and self-organize to produce macroscopic trading behaviors resembling the real financial markets. These behaviors include the arbitraging activities, the setting up and the following of price trends. A phase diagram of these behaviors is obtained, as a function of the sensitivity of price and the market impact factor. We finally test the applicability of the models with real financial data including the Hang Seng Index, the Nasdaq Composite and the Dow Jones Industrial Average. A substantial fraction of agents gains faster than the inflation rate of the indices, suggesting the possibility of using multi-agent systems as a tool for real trading.

  15. Compensation Techniques in Accelerator Physics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sayed, Hisham Kamal

    2011-05-01

    Accelerator physics is one of the most diverse multidisciplinary fields of physics, wherein the dynamics of particle beams is studied. It takes more than the understanding of basic electromagnetic interactions to be able to predict the beam dynamics, and to be able to develop new techniques to produce, maintain, and deliver high quality beams for different applications. In this work, some basic theory regarding particle beam dynamics in accelerators will be presented. This basic theory, along with applying state of the art techniques in beam dynamics will be used in this dissertation to study and solve accelerator physics problems. Twomore » problems involving compensation are studied in the context of the MEIC (Medium Energy Electron Ion Collider) project at Jefferson Laboratory. Several chromaticity (the energy dependence of the particle tune) compensation methods are evaluated numerically and deployed in a figure eight ring designed for the electrons in the collider. Furthermore, transverse coupling optics have been developed to compensate the coupling introduced by the spin rotators in the MEIC electron ring design.« less

  16. Temperature-dependent microindentation data of an epoxy composition in the glassy region

    NASA Astrophysics Data System (ADS)

    Minster, Jiří; Králík, Vlastimil

    2015-02-01

    The short-term instrumented microindentation technique was applied for assessing the influence of temperature in the glassy region on the time-dependent mechanical properties of an average epoxy resin mix near to its native state. Linear viscoelasticity theory with the assumption of time-independent Poisson ratio value forms the basis for processing the experimental results. The sharp standard Berkovich indenter was used to measure the local mechanical properties at temperatures 20, 24, 28, and 35 °C. The short-term viscoelastic compliance histories were defined by the Kohlrausch-Williams-Watts double exponential function. The findings suggest that depth-sensing indentation data of thermorheologically simple materials influenced by different temperatures in the glassy region can also be used, through the time-temperature superposition, to extract viscoelastic response functions accurately. This statement is supported by the comparison of the viscoelastic compliance master curve of the tested material with data derived from standard macro creep measurements under pressure on the material in a conformable state.

  17. A thermo-chemo-mechanically coupled constitutive model for curing of glassy polymers

    NASA Astrophysics Data System (ADS)

    Sain, Trisha; Loeffel, Kaspar; Chester, Shawn

    2018-07-01

    Curing of a polymer is the process through which a polymer liquid transitions into a solid polymer, capable of bearing mechanical loads. The curing process is a coupled thermo-chemo-mechanical conversion process which requires a thorough understanding of the system behavior to predict the cure dependent mechanical behavior of the solid polymer. In this paper, a thermodynamically consistent, frame indifferent, thermo-chemo-mechanically coupled continuum level constitutive framework is proposed for thermally cured glassy polymers. The constitutive framework considers the thermodynamics of chemical reactions, as well as the material behavior for a glassy polymer. A stress-free intermediate configuration is introduced within a finite deformation setting to capture the formation of the network in a stress-free configuration. This work considers a definition for the degree of cure based on the chemistry of the curing reactions. A simplified version of the proposed model has been numerically implemented, and simulations are used to understand the capabilities of the model and framework.

  18. Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation.

    PubMed

    Miao, Yinglong; Feher, Victoria A; McCammon, J Andrew

    2015-08-11

    A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved using cumulant expansion to the second order. Here, GaMD is demonstrated on three biomolecular model systems: alanine dipeptide, chignolin folding, and ligand binding to the T4-lysozyme. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of these biomolecules. Furthermore, the free energy profiles obtained from reweighting of the GaMD simulations allow us to identify distinct low-energy states of the biomolecules and characterize the protein-folding and ligand-binding pathways quantitatively.

  19. Molecular Factors Governing the Liquid and Glassy States Recrystallization of Celecoxib in Binary Mixtures with Excipients of Different Molecular Weights.

    PubMed

    Grzybowska, K; Chmiel, K; Knapik-Kowalczuk, J; Grzybowski, A; Jurkiewicz, K; Paluch, M

    2017-04-03

    Transformation of poorly water-soluble crystalline pharmaceuticals to the amorphous form is one of the most promising strategies to improve their oral bioavailability. Unfortunately, the amorphous drugs are usually thermodynamically unstable and may quickly return to their crystalline form. A very promising way to enhance the physical stability of amorphous drugs is to prepare amorphous compositions of APIs with certain excipients which can be characterized by significantly different molecular weights, such as polymers, acetate saccharides, and other APIs. By using different experimental techniques (broadband dielectric spectroscopy, differential scanning calorimetry, X-ray diffraction) we compare the effect of adding the large molecular weight polymer-polyvinylpyrrolidone (PVP K30)-and the small molecular weight excipient-octaacetylmaltose (acMAL)-on molecular dynamics as well as the tendency to recrystallization of the amorphous celecoxib (CEL) in the amorphous solid dispersions: CEL-PVP and CEL-acMAL. The physical stability investigations of the binary systems were performed in both the supercooled liquid and glassy states. We found that acMAL is a better inhibitor of recrystallization of amorphous CEL than PVP K30 deep in the glassy state (T < T g ). In contrast, PVP K30 is a better crystallization inhibitor of CEL than acMAL in the supercooled liquid state (at T > T g ). We discuss molecular factors governing the recrystallization of amorphous CEL in examined solid dispersions.

  20. Breakdown of the Frozen-in Condition and Plasma Acceleration: Dynamical Theory

    NASA Astrophysics Data System (ADS)

    Song, Y.; Lysak, R. L.

    2007-12-01

    The magnetic reconnection hypothesis emphasizes the importance of the breakdown of the frozen-in condition, explains the strong dependence of the geomagnetic activity on the IMF, and approximates an average qualitative description for many IMF controlled effects in magnetospheric physics. However, some important theoretical aspects of reconnection, including its definition, have not been carefully examined. The crucial components of such models, such as the largely-accepted X-line reconnection picture and the broadly-used explanations of the breakdown of the frozen-in condition, lack complete theoretical support. The important irreversible reactive interaction is intrinsically excluded and overlooked in most reconnection models. The generation of parallel electric fields must be the result of a reactive plasma interaction, which is associated with the temporal changes and spatial gradients of magnetic and velocity shears (Song and Lysak, 2006). Unlike previous descriptions of the magnetic reconnection process, which depend on dissipative-type coefficients or some passive terms in the generalized Ohm's law, the reactive interaction is a dynamical process, which favors localized high magnetic and/or mechanical stresses and a low plasma density. The reactive interaction is often closely associated with the radiation of shear Alfvén waves and is independent of any assumed dissipation coefficients. The generated parallel electric field makes an irreversible conversion between magnetic energy and the kinetic energy of the accelerated plasma and the bulk flow. We demonstrate how the reactive interaction, e.g., the nonlinear interaction of MHD mesoscale wave packets at current sheets and in the auroral acceleration region, can create and support parallel electric fields, causing the breakdown of the frozen-in condition and plasma acceleration.

  1. Structure of sheared and rotating turbulence: Multiscale statistics of Lagrangian and Eulerian accelerations and passive scalar dynamics.

    PubMed

    Jacobitz, Frank G; Schneider, Kai; Bos, Wouter J T; Farge, Marie

    2016-01-01

    The acceleration statistics of sheared and rotating homogeneous turbulence are studied using direct numerical simulation results. The statistical properties of Lagrangian and Eulerian accelerations are considered together with the influence of the rotation to shear ratio, as well as the scale dependence of their statistics. The probability density functions (pdfs) of both Lagrangian and Eulerian accelerations show a strong and similar dependence on the rotation to shear ratio. The variance and flatness of both accelerations are analyzed and the extreme values of the Eulerian acceleration are observed to be above those of the Lagrangian acceleration. For strong rotation it is observed that flatness yields values close to three, corresponding to Gaussian-like behavior, and for moderate and vanishing rotation the flatness increases. Furthermore, the Lagrangian and Eulerian accelerations are shown to be strongly correlated for strong rotation due to a reduced nonlinear term in this case. A wavelet-based scale-dependent analysis shows that the flatness of both Eulerian and Lagrangian accelerations increases as scale decreases, which provides evidence for intermittent behavior. For strong rotation the Eulerian acceleration is even more intermittent than the Lagrangian acceleration, while the opposite result is obtained for moderate rotation. Moreover, the dynamics of a passive scalar with gradient production in the direction of the mean velocity gradient is analyzed and the influence of the rotation to shear ratio is studied. Concerning the concentration of a passive scalar spread by the flow, the pdf of its Eulerian time rate of change presents higher extreme values than those of its Lagrangian time rate of change. This suggests that the Eulerian time rate of change of scalar concentration is mainly due to advection, while its Lagrangian counterpart is only due to gradient production and viscous dissipation.

  2. Acceleration characteristics of human ocular accommodation.

    PubMed

    Bharadwaj, Shrikant R; Schor, Clifton M

    2005-01-01

    Position and velocity of accommodation are known to increase with stimulus magnitude, however, little is known about acceleration properties. We investigated three acceleration properties: peak acceleration, time-to-peak acceleration and total duration of acceleration to step changes in defocus. Peak velocity and total duration of acceleration increased with response magnitude. Peak acceleration and time-to-peak acceleration remained independent of response magnitude. Independent first-order and second-order dynamic components of accommodation demonstrate that neural control of accommodation has an initial open-loop component that is independent of response magnitude and a closed-loop component that increases with response magnitude.

  3. On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations.

    PubMed

    Bucher, Denis; Pierce, Levi C T; McCammon, J Andrew; Markwick, Phineus R L

    2011-04-12

    We have implemented the accelerated molecular dynamics approach (Hamelberg, D.; Mongan, J.; McCammon, J. A. J. Chem. Phys. 2004, 120 (24), 11919) in the framework of ab initio MD (AIMD). Using three simple examples, we demonstrate that accelerated AIMD (A-AIMD) can be used to accelerate solvent relaxation in AIMD simulations and facilitate the detection of reaction coordinates: (i) We show, for one cyclohexane molecule in the gas phase, that the method can be used to accelerate the rate of the chair-to-chair interconversion by a factor of ∼1 × 10(5), while allowing for the reconstruction of the correct canonical distribution of low-energy states; (ii) We then show, for a water box of 64 H(2)O molecules, that A-AIMD can also be used in the condensed phase to accelerate the sampling of water conformations, without affecting the structural properties of the solvent; and (iii) The method is then used to compute the potential of mean force (PMF) for the dissociation of Na-Cl in water, accelerating the convergence by a factor of ∼3-4 compared to conventional AIMD simulations.(2) These results suggest that A-AIMD is a useful addition to existing methods for enhanced conformational and phase-space sampling in solution. While the method does not make the use of collective variables superfluous, it also does not require the user to define a set of collective variables that can capture all the low-energy minima on the potential energy surface. This property may prove very useful when dealing with highly complex multidimensional systems that require a quantum mechanical treatment.

  4. Beam dynamics study of a 30 MeV electron linear accelerator to drive a neutron source

    NASA Astrophysics Data System (ADS)

    Kumar, Sandeep; Yang, Haeryong; Kang, Heung-Sik

    2014-02-01

    An experimental neutron facility based on 32 MeV/18.47 kW electron linac has been studied by means of PARMELA simulation code. Beam dynamics study for a traveling wave constant gradient electron accelerator is carried out to reach the preferential operation parameters (E = 30 MeV, P = 18 kW, dE/E < 12.47% for 99% particles). The whole linac comprises mainly E-gun, pre-buncher, buncher, and 2 accelerating columns. A disk-loaded, on-axis-coupled, 2π/3-mode type accelerating rf cavity is considered for this linac. After numerous optimizations of linac parameters, 32 MeV beam energy is obtained at the end of the linac. As high electron energy is required to produce acceptable neutron flux. The final neutron flux is estimated to be 5 × 1011 n/cm2/s/mA. Future development will be the real design of a 30 MeV electron linac based on S band traveling wave.

  5. A Novel Method for Electroplating Ultra-High-Strength Glassy Metals

    NASA Technical Reports Server (NTRS)

    Ramsey, Brian; Engelhaupt, Darell; Six, N. Frank (Technical Monitor)

    2002-01-01

    A novel method for electroplating ultra-high-strength glassy metals, nickel-phosphorous and nickel-cobalt-phosphorous, has been developed at NASA Marshall Space Flight Center, cooperatively with the University of Alabama in Huntsville. Traditionally, thin coatings of these metals are achieved via electroless deposition. Benefits of the new electrolytic process include thick, low-stress deposits, free standing shapes, lower plating temperature, low maintenance, and safer operation with substantially lower cost.

  6. A molecular dynamics study of cooling rate during solidification of metal nanoparticles

    NASA Astrophysics Data System (ADS)

    Shibuta, Yasushi; Suzuki, Toshio

    2011-01-01

    The effect of the cooling rate on the solidification behavior of metal nanoparticles is investigated by molecular dynamics simulation. The structure of molybdenum nanoparticles varies with the cooling rate. That is, single-crystalline, polycrystalline then glassy nanoparticles are obtained as the cooling rate is increased from 2.0 × 10 10 to 1.0 × 10 13 K/s. The solidification point decreases with increasing cooling rate then drops rapidly at a cooling rate on the order of 10 12 K/s. These results are summarized in a continuous cooling transformation (CCT) diagram, in which regions corresponding the liquid, single-crystalline, polycrystalline and glassy structures appear.

  7. Effects of energy reserves and diet on glassy-winged sharpshooter egg maturation

    USDA-ARS?s Scientific Manuscript database

    Effects of stored energy and diet quality on glassy-winged sharpshooter egg maturation were evaluated. To evaluate effects of diet quality on egg maturation, egg load weights of females at the end of a 6-day feeding period on cowpea or grapevine were compared. To estimate energy reserves available a...

  8. Pair distribution function analysis of sulfide glassy electrolytes for all-solid-state batteries: Understanding the improvement of ionic conductivity under annealing condition.

    PubMed

    Shiotani, Shinya; Ohara, Koji; Tsukasaki, Hirofumi; Mori, Shigeo; Kanno, Ryoji

    2017-08-01

    In general, the ionic conductivity of sulfide glasses decreases with their crystallization, although it increases for a few sulphide glasses owing to the crystallization of a highly conductive new phase (e.g., Li 7 P 3 S 11 : 70Li 2 S-30P 2 S 5 ). We found that the ionic conductivity of 75Li 2 S-25P 2 S 5 sulfide glass, which consists of glassy and crystalline phases, is improved by optimizing the conditions of the heat treatment, i.e., annealing. A different mechanism of high ionic conductivity from the conventional mechanism is expected in the glassy phase. Here, we report the glassy structure of 75Li 2 S-25P 2 S 5 immediately before the crystallization by using the differential pair distribution function (d-PDF) analysis of high-energy X-ray diffraction. Even though the ionic conductivity increases during the optimum annealing, the d-PDF analysis indicated that the glassy structure undergoes no structural change in the sulfide glass-ceramic electrolyte at a crystallinity of 33.1%. We observed the formation of a nanocrystalline phase in the X-ray and electron diffraction patterns before the crystallization, which means that Bragg peaks were deformed. Thus, the ionic conductivity in the mixture of glassy and crystalline phases is improved by the coexistence of the nanocrystalline phase.

  9. Laser micromilling of convex microfluidic channels onto glassy carbon for glass molding dies

    NASA Astrophysics Data System (ADS)

    Tseng, Shih-Feng; Chen, Ming-Fei; Hsiao, Wen-Tse; Huang, Chien-Yao; Yang, Chung-Heng; Chen, Yu-Sheng

    2014-06-01

    This study reports the fabrication of convex microfluidic channels on glassy carbon using an ultraviolet laser processing system to produce glass molding dies. The laser processing parameters, including various laser fluences and scanning speeds of galvanometers, were adjusted to mill a convex microchannel on a glassy carbon substrate to identify the effects of material removal. The machined glassy carbon substrate was then applied as a glass molding die to fabricate a glass-based microfluidic biochip. The surface morphology, milled width and depth, and surface roughness of the microchannel die after laser micromilling were examined using a three-dimensional confocal laser scanning microscope. This study also investigates the transcription rate of microchannels after the glass molding process. To produce a 180 μm high microchannel on the GC substrate, the optimal number of milled cycles, laser fluence, and scanning speed were 25, 4.9 J/cm2, and 200 mm/s, respectively. The width, height, and surface roughness of milled convex microchannels were 119.6±0.217 μm, 180.26±0.01 μm, and 0.672±0.08 μm, respectively. These measured values were close to the predicted values and suitable for a glass molding die. After the glass molding process, a typical glass-based microchannel chip was formed at a molding temperature of 660 °C and the molding force of 0.45 kN. The transcription rates of the microchannel width and depth were 100% and 99.6%, respectively. Thus, the proposed approach is suitable for performing in chemical, biochemical, or medical reactions.

  10. Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

    PubMed Central

    2016-01-01

    A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved using cumulant expansion to the second order. Here, GaMD is demonstrated on three biomolecular model systems: alanine dipeptide, chignolin folding, and ligand binding to the T4-lysozyme. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of these biomolecules. Furthermore, the free energy profiles obtained from reweighting of the GaMD simulations allow us to identify distinct low-energy states of the biomolecules and characterize the protein-folding and ligand-binding pathways quantitatively. PMID:26300708

  11. Relaxation dynamics in a binary hard-ellipse liquid.

    PubMed

    Xu, Wen-Sheng; Sun, Zhao-Yan; An, Li-Jia

    2015-01-21

    Structural relaxation in binary hard spherical particles has been shown recently to exhibit a wealth of remarkable features when size disparity or mixture composition is varied. In this paper, we test whether or not similar dynamical phenomena occur in glassy systems composed of binary hard ellipses. We demonstrate via event-driven molecular dynamics simulation that a binary hard-ellipse mixture with an aspect ratio of two and moderate size disparity displays characteristic glassy dynamics upon increasing density in both the translational and the rotational degrees of freedom. The rotational glass transition density is found to be close to the translational one for the binary mixtures investigated. More importantly, we assess the influence of size disparity and mixture composition on the relaxation dynamics. We find that an increase of size disparity leads, both translationally and rotationally, to a speed up of the long-time dynamics in the supercooled regime so that both the translational and the rotational glass transition shift to higher densities. By increasing the number concentration of the small particles, the time evolution of both translational and rotational relaxation dynamics at high densities displays two qualitatively different scenarios, i.e., both the initial and the final part of the structural relaxation slow down for small size disparity, while the short-time dynamics still slows down but the final decay speeds up in the binary mixture with large size disparity. These findings are reminiscent of those observed in binary hard spherical particles. Therefore, our results suggest a universal mechanism for the influence of size disparity and mixture composition on the structural relaxation in both isotropic and anisotropic particle systems.

  12. Shock Acceleration of Electrons and Synchrotron Emission from the Dynamical Ejecta of Neutron Star Mergers

    NASA Astrophysics Data System (ADS)

    Lee, Shiu-Hang; Maeda, Keiichi; Kawanaka, Norita

    2018-05-01

    Neutron star mergers (NSMs) eject energetic subrelativistic dynamical ejecta into circumbinary media. Analogous to supernovae and supernova remnants, the NSM dynamical ejecta are expected to produce nonthermal emission by electrons accelerated at a shock wave. In this paper, we present the expected radio and X-ray signals by this mechanism, taking into account nonlinear diffusive shock acceleration (DSA) and magnetic field amplification. We suggest that the NSM is unique as a DSA site, where the seed relativistic electrons are abundantly provided by the decays of r-process elements. The signal is predicted to peak at a few 100–1000 days after the merger, determined by the balance between the decrease of the number of seed electrons and the increase of the dissipated kinetic energy, due to the shock expansion. While the resulting flux can ideally reach the maximum flux expected from near-equipartition, the available kinetic energy dissipation rate of the NSM ejecta limits the detectability of such a signal. It is likely that the radio and X-ray emission are overwhelmed by other mechanisms (e.g., an off-axis jet) for an observer placed in a jet direction (i.e., for GW170817). However, for an off-axis observer, to be discovered once a number of NSMs are identified, the dynamical ejecta component is predicted to dominate the nonthermal emission. While the detection of this signal is challenging even with near-future facilities, this potentially provides a robust probe of the creation of r-process elements in NSMs.

  13. Acoustic excitations in glassy sorbitol and their relation with the fragility and the boson peak

    NASA Astrophysics Data System (ADS)

    Ruta, B.; Baldi, G.; Scarponi, F.; Fioretto, D.; Giordano, V. M.; Monaco, G.

    2012-12-01

    We report a detailed analysis of the dynamic structure factor of glassy sorbitol by using inelastic X-ray scattering and previously measured light scattering data [B. Ruta, G. Monaco, F. Scarponi, and D. Fioretto, Philos. Mag. 88, 3939 (2008), 10.1080/14786430802317586]. The thus obtained knowledge on the density-density fluctuations at both the mesoscopic and macroscopic length scale has been used to address two debated topics concerning the vibrational properties of glasses. The relation between the acoustic modes and the universal boson peak (BP) appearing in the vibrational density of states of glasses has been investigated, also in relation with some recent theoretical models. Moreover, the connection between the elastic properties of glasses and the slowing down of the structural relaxation process in supercooled liquids has been scrutinized. For what concerns the first issue, it is here shown that the wave vector dependence of the acoustic excitations can be used, in sorbitol, to quantitatively reproduce the shape of the boson peak, supporting the relation between BP and acoustic modes. For what concerns the second issue, a proper study of elasticity over a wide spatial range is shown to be fundamental in order to investigate the relation between elastic properties and the slowing down of the dynamics in the corresponding supercooled liquid phase.

  14. Seasonal population dynamics of Homalodisca vitripennis (Hemiptera: Cicadellidae) in sweet orange trees maintained under continuous deficit irrigation.

    PubMed

    Krugner, Rodrigo; Groves, Russell L; Johnson, Marshall W; Flores, Arnel P; Hagler, James R; Morse, Joseph G

    2009-06-01

    A 2-yr study was conducted in a citrus orchard (Citrus sinensis L. Osbeck cultivar Valencia) to determine the influence of plant water stress on the population dynamics of glassy-winged sharpshooter, Homalodisca vitripennis (Germar). Experimental treatments included irrigation at 100% of the crop evapotranspiration rate (ET(c)) and continuous deficit-irrigation regimens at 80 and 60% ET(c). Microclimate and plant conditions monitored included temperature and humidity in the tree canopy, leaf surface temperature, water potential, and fruit quality and yield. Glassy-winged sharpshooter population densities and activity were monitored weekly by a combination of visual inspections, beat net sampling, and trapping. Glassy-winged sharpshooter populations were negatively affected by severe plant water stress; however, population densities were not linearly related to decreasing water availability in plants. Citrus trees irrigated at 60% ET(c) had significantly warmer leaves, lower xylem water potential, and consequently hosted fewer glassy-winged sharpshooter eggs, nymphs, and adults than trees irrigated at 80% ET(c). Citrus trees irrigated at 100% ET(c) hosted similar numbers of glassy-winged sharpshooter stages as trees irrigated at 60% ET(c) and a lower number of glassy-winged sharpshooter nymphs than the 80% ET(c) treatment, specifically during the nymphal density peak in mid-April to early July. Irrigation treatments did not affect populations of monitored natural enemies. Although the adult glassy-winged sharpshooter population was reduced, on average, by 50% in trees under severe water stress, the total number of fruit and number of fruit across several fruit grade categories were significantly lower in the 60% ET(c) than in the 80 and 100% ET(c) irrigation treatments.

  15. Electrochemical synthesis of gold nanoparticles on the surface of multi-walled carbon nanotubes with glassy carbon electrode and their application

    NASA Astrophysics Data System (ADS)

    Song, Y. Z.; Li, X.; Song, Y.; Cheng, Z. P.; Zhong, H.; Xu, J. M.; Lu, J. S.; Wei, C. G.; Zhu, A. F.; Wu, F. Y.; Xu, J.

    2013-01-01

    Gold nanoparticles on the surface of multi-walled carbon nanotubes with glassy carbon electrode were prepared using electrochemical synthesis method. The thin films of gold Nanoparticles/multi-walled carbon nanotubes were characterized by scanning electron microscopy, powder X-ray diffraction, and cyclic voltammetry. Electrochemical behavior of adrenaline hydrochloride at gold nanoparticles/multi-walled carbon nanotube modified glassy carbon electrode was investigated. A simple, sensitive, and inexpensive method for determination of adrenaline hydrochloride was proposed.

  16. Glassy-winged sharpshooter can use a mechanical mechanism to inoculate Xylella fastidiosa into grapevines

    USDA-ARS?s Scientific Manuscript database

    Xylem-feeding leafhoppers such as the glassy-winged sharpshooter, Homalodisca vitripennis (Cicadellidae: Cicadellinae), are thought to inoculate the bacterium Xylella fastidiosa (Xf) from colonies bound to cuticle of the sharpshooter’s functional foregut (precibarium and cibarium). The mechanism of ...

  17. A model for predicting aortic dynamic response to -G sub z impact acceleration.

    NASA Technical Reports Server (NTRS)

    Advani, S. H.; Tarnay, T. J.; Byars, E. F.; Love, J. S.

    1972-01-01

    A steady state dynamic response model for the radial motion of the aorta is developed from in vivo pressure-displacement and nerve stimulation experiments on canines. The model represented by a modified Van der Pol wave motion oscillator closely predicts steady state and perturbed response results. The applicability of the steady state canine aortic model to tailward acting impact forces is studied by means of the perturbed phase plane of the oscillator. The backflow through the aortic arch resulting from a specified acceleration-time profile is computed and an analysis for predicting the forced motion aortic response is presented.

  18. Intermittency of acceleration in isotropic turbulence.

    PubMed

    Lee, Sang; Lee, Changhoon

    2005-05-01

    The intermittency of acceleration is investigated for isotropic turbulence using direct numerical simulation. Intermittently found acceleration of large magnitude always points towards the rotational axis of a vortex filament, indicating that the intermittency of acceleration is associated with the rotational motion of the vortices that causes centripetal acceleration, which is consistent with the reported result for the near-wall turbulence. Furthermore, investigation on movements of such vortex filaments provides some insights into the dynamics of local dissipation, enstrophy and acceleration. Strong dissipation partially covering the edge of a vortex filament shows weak correlation with enstrophy, while it is strongly correlated with acceleration.

  19. Positronics of radiation-induced effects in chalcogenide glassy semiconductors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shpotyuk, O.; Kozyukhin, S. A., E-mail: sergkoz@igic.ras.ru; Shpotyuk, M.

    2015-03-15

    Using As{sub 2}S{sub 3} and AsS{sub 2} glasses as an example, the principal possibility of using positron annihilation spectroscopy methods for studying the evolution of the free volume of hollow nanoobjects in chalcogenide glassy semiconductors exposed to radiation is shown. The results obtained by measurements of the positron annihilation lifetime and Doppler broadening of the annihilation line in reverse chronological order are in full agreement with the optical spectroscopy data in the region of the fundamental absorption edge, being adequately described within coordination defect-formation and physical-aging models.

  20. Glassy phase in quenched disordered crystalline membranes

    NASA Astrophysics Data System (ADS)

    Coquand, O.; Essafi, K.; Kownacki, J.-P.; Mouhanna, D.

    2018-03-01

    We investigate the flat phase of D -dimensional crystalline membranes embedded in a d -dimensional space and submitted to both metric and curvature quenched disorders using a nonperturbative renormalization group approach. We identify a second-order phase transition controlled by a finite-temperature, finite-disorder fixed point unreachable within the leading order of ɛ =4 -D and 1 /d expansions. This critical point divides the flow diagram into two basins of attraction: that associated with the finite-temperature fixed point controlling the long-distance behavior of disorder-free membranes and that associated with the zero-temperature, finite-disorder fixed point. Our work thus strongly suggests the existence of a whole low-temperature glassy phase for quenched disordered crystalline membranes and, possibly, for graphene and graphene-like compounds.

  1. Acceleration of Crystal Growth of Amorphous Griseofulvin by Low-Concentration Poly(ethylene oxide): Aspects of Crystallization Kinetics and Molecular Mobility.

    PubMed

    Shi, Qin; Zhang, Chen; Su, Yuan; Zhang, Jie; Zhou, Dongshan; Cai, Ting

    2017-07-03

    This study aims to investigate the crystallization behavior and molecular dynamics of amorphous griseofulvin (GSF) in the presence of low-concentration poly(ethylene oxide) (PEO). We observe that the addition of 3% w/w PEO remarkably increases the crystal growth rate of GSF by two orders of magnitude in both the supercooled liquid and glassy states. The liquid dynamics of amorphous GSF in the presence and absence of PEO are characterized by dielectric spectroscopy. With an increase of the PEO content, the α-relaxation times of the systems decrease, indicating the increase of global molecular mobility. The couplings between molecular mobility and crystallization kinetics of GSF systems show strong time-dependences below T g . The overlapping of α-relaxation times of GSF in presence and absence of PEO as a function of T g /T suggest the "plasticization" effect of PEO additives. However, the crystallization kinetics of amorphous GSF containing low-concentration PEO do not overlap with those of pure GSF on a T g /T scale. The remarkable accelerating effect of crystal growth of amorphous GSF by low-concentration PEO can be partially attributed to the increase of global mobility. The high segmental mobility of PEO is expected to strongly affect the crystal growth rates of GSF. These findings are relevant for understanding and predicting the physical stability of amorphous pharmaceutical solid dispersions.

  2. Relaxation mechanisms in glassy dynamics: the Arrhenius and fragile regimes.

    PubMed

    Hentschel, H George E; Karmakar, Smarajit; Procaccia, Itamar; Zylberg, Jacques

    2012-06-01

    Generic glass formers exhibit at least two characteristic changes in their relaxation behavior, first to an Arrhenius-type relaxation at some characteristic temperature and then at a lower characteristic temperature to a super-Arrhenius (fragile) behavior. We address these transitions by studying the statistics of free energy barriers for different systems at different temperatures and space dimensions. We present a clear evidence for changes in the dynamical behavior at the transition to Arrhenius and then to a super-Arrhenius behavior. A simple model is presented, based on the idea of competition between single-particle and cooperative dynamics. We argue that Arrhenius behavior can take place as long as there is enough free volume for the completion of a simple T1 relaxation process. Once free volume is absent one needs a cooperative mechanism to "collect" enough free volume. We show that this model captures all the qualitative behavior observed in simulations throughout the considered temperature range.

  3. Optimizations of Human Restraint Systems for Short-Period Acceleration

    NASA Technical Reports Server (NTRS)

    Payne, P. R.

    1963-01-01

    A restraint system's main function is to restrain its occupant when his vehicle is subjected to acceleration. If the restraint system is rigid and well-fitting (to eliminate slack) then it will transmit the vehicle acceleration to its occupant without modifying it in any way. Few present-day restraint systems are stiff enough to give this one-to-one transmission characteristic, and depending upon their dynamic characteristics and the nature of the vehicle's acceleration-time history, they will either magnify or attenuate the acceleration. Obviously an optimum restraint system will give maximum attenuation of an input acceleration. In the general case of an arbitrary acceleration input, a computer must be used to determine the optimum dynamic characteristics for the restraint system. Analytical solutions can be obtained for certain simple cases, however, and these cases are considered in this paper, after the concept of dynamic models of the human body is introduced. The paper concludes with a description of an analog computer specially developed for the Air Force to handle completely general mechanical restraint optimization programs of this type, where the acceleration input may be any arbitrary function of time.

  4. Perturbations for transient acceleration

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Vargas, Cristofher Zuñiga; Zimdahl, Winfried; Hipólito-Ricaldi, Wiliam S., E-mail: win_unac@hotmail.com, E-mail: hipolito@ceunes.ufes.br, E-mail: winfried.zimdahl@pq.cnpq.br

    2012-04-01

    According to the standard ΛCDM model, the accelerated expansion of the Universe will go on forever. Motivated by recent observational results, we explore the possibility of a finite phase of acceleration which asymptotically approaches another period of decelerated expansion. Extending an earlier study on a corresponding homogeneous and isotropic dynamics, in which interactions between dark matter and dark energy are crucial, the present paper also investigates the dynamics of the matter perturbations both on the Newtonian and General Relativistic (GR) levels and quantifies the potential relevance of perturbations of the dark-energy component. In the background, the model is tested againstmore » the Supernova type Ia (SNIa) data of the Constitution set and on the perturbative level against growth rate data, among them those of the WiggleZ survey, and the data of the 2dFGRS project. Our results indicate that a transient phase of accelerated expansion is not excluded by current observations.« less

  5. Quantum localization for a kicked rotor with accelerator mode islands.

    PubMed

    Iomin, A; Fishman, S; Zaslavsky, G M

    2002-03-01

    Dynamical localization of classical superdiffusion for the quantum kicked rotor is studied in the semiclassical limit. Both classical and quantum dynamics of the system become more complicated under the conditions of mixed phase space with accelerator mode islands. Recently, long time quantum flights due to the accelerator mode islands have been found. By exploration of their dynamics, it is shown here that the classical-quantum duality of the flights leads to their localization. The classical mechanism of superdiffusion is due to accelerator mode dynamics, while quantum tunneling suppresses the superdiffusion and leads to localization of the wave function. Coupling of the regular type dynamics inside the accelerator mode island structures to dynamics in the chaotic sea proves increasing the localization length. A numerical procedure and an analytical method are developed to obtain an estimate of the localization length which, as it is shown, has exponentially large scaling with the dimensionless Planck's constant (tilde)h<1 in the semiclassical limit. Conditions for the validity of the developed method are specified.

  6. Coarse-Graining of Polymer Dynamics via Energy Renormalization

    NASA Astrophysics Data System (ADS)

    Xia, Wenjie; Song, Jake; Phelan, Frederick; Douglas, Jack; Keten, Sinan

    The computational prediction of the properties of polymeric materials to serve the needs of materials design and prediction of their performance is a grand challenge due to the prohibitive computational times of all-atomistic (AA) simulations. Coarse-grained (CG) modeling is an essential strategy for making progress on this problem. While there has been intense activity in this area, effective methods of coarse-graining have been slow to develop. Our approach to this fundamental problem starts from the observation that integrating out degrees of freedom of the AA model leads to a strong modification of the configurational entropy and cohesive interaction. Based on this observation, we propose a temperature-dependent systematic renormalization of the cohesive interaction in the CG modeling to recover the thermodynamic modifications in the system and the dynamics of the AA model. Here, we show that this energy renormalization approach to CG can faithfully estimate the diffusive, segmental and glassy dynamics of the AA model over a large temperature range spanning from the Arrhenius melt to the non-equilibrium glassy states. Our proposed CG strategy offers a promising strategy for developing thermodynamically consistent CG models with temperature transferability.

  7. Glassy-winged sharpshooter oviposition effects on foliar grapevine and red-tipped photinia terpenoid levels

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter (GWSS), Homalodisca vitripennis (Germar) (Hemiptera: Cicadellidae), is an important vector of Xylella fastidiosa, the bacterium that causes Pierce's disease of grapevine and is a threat to grape production throughout the United States. Female GWSS deposit egg masses be...

  8. Egg maturation by the glassy-winged sharpshooter (Hemiptera: Cicadellidae); a vector of Xylella fastidiosa

    USDA-ARS?s Scientific Manuscript database

    Rates of spread of insect-transmitted plant pathogens are a function of vector abundance. Despite this, factors affecting population growth rates of insects that transmit plant pathogens have received limited attention. The glassy-winged sharpshooter (Homalodisca vitripennis) feeds on xylem-sap and ...

  9. Collective motion of macroscopic spheres floating on capillary ripples: Dynamic heterogeneity and dynamic criticality

    NASA Astrophysics Data System (ADS)

    Sanlı, Ceyda; Saitoh, Kuniyasu; Luding, Stefan; van der Meer, Devaraj

    2014-09-01

    When a densely packed monolayer of macroscopic spheres floats on chaotic capillary Faraday waves, a coexistence of large scale convective motion and caging dynamics typical for glassy systems is observed. We subtract the convective mean flow using a coarse graining (homogenization) method and reveal subdiffusion for the caging time scales followed by a diffusive regime at later times. We apply the methods developed to study dynamic heterogeneity and show that the typical time and length scales of the fluctuations due to rearrangements of observed particle groups significantly increase when the system approaches its largest experimentally accessible packing concentration. To connect the system to the dynamic criticality literature, we fit power laws to our results. The resultant critical exponents are consistent with those found in densely packed suspensions of colloids.

  10. Collective motion of macroscopic spheres floating on capillary ripples: dynamic heterogeneity and dynamic criticality.

    PubMed

    Sanlı, Ceyda; Saitoh, Kuniyasu; Luding, Stefan; van der Meer, Devaraj

    2014-09-01

    When a densely packed monolayer of macroscopic spheres floats on chaotic capillary Faraday waves, a coexistence of large scale convective motion and caging dynamics typical for glassy systems is observed. We subtract the convective mean flow using a coarse graining (homogenization) method and reveal subdiffusion for the caging time scales followed by a diffusive regime at later times. We apply the methods developed to study dynamic heterogeneity and show that the typical time and length scales of the fluctuations due to rearrangements of observed particle groups significantly increase when the system approaches its largest experimentally accessible packing concentration. To connect the system to the dynamic criticality literature, we fit power laws to our results. The resultant critical exponents are consistent with those found in densely packed suspensions of colloids.

  11. Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent.

    PubMed

    Doshi, Urmi; Hamelberg, Donald

    2014-04-03

    Molecular dynamics simulations can provide valuable atomistic insights into biomolecular function. However, the accuracy of molecular simulations on general-purpose computers depends on the time scale of the events of interest. Advanced simulation methods, such as accelerated molecular dynamics, have shown tremendous promise in sampling the conformational dynamics of biomolecules, where standard molecular dynamics simulations are nonergodic. Here we present a sampling method based on accelerated molecular dynamics in which rotatable dihedral angles and nonbonded interactions are boosted separately. This method (RaMD-db) is a different implementation of the dual-boost accelerated molecular dynamics, introduced earlier. The advantage is that this method speeds up sampling of the conformational space of biomolecules in explicit solvent, as the degrees of freedom most relevant for conformational transitions are accelerated. We tested RaMD-db on one of the most difficult sampling problems - protein folding. Starting from fully extended polypeptide chains, two fast folding α-helical proteins (Trpcage and the double mutant of C-terminal fragment of Villin headpiece) and a designed β-hairpin (Chignolin) were completely folded to their native structures in very short simulation time. Multiple folding/unfolding transitions could be observed in a single trajectory. Our results show that RaMD-db is a promisingly fast and efficient sampling method for conformational transitions in explicit solvent. RaMD-db thus opens new avenues for understanding biomolecular self-assembly and functional dynamics occurring on long time and length scales.

  12. MMS Multipoint Analysis of the Dynamics, Evolution, and Particle Acceleration Mechanisms Inside FTEs at Earth's Subsolar Magnetopause

    NASA Astrophysics Data System (ADS)

    Akhavan-Tafti, M.; Slavin, J. A.; Eastwood, J. P.; Cassak, P.; Gershman, D. J.; Zhao, C.

    2017-12-01

    Flux Transfer Events (FTEs) are transient signatures of magnetic reconnection at the dayside magnetopause and play significant roles in determining the rate of reconnection and accelerating particles. This study investigates the magnetohydrodynamic forces inside and outside FTEs to infer the process through which these structures become force-free and uses electron dynamics to study the mechanisms for particle acceleration within the FTE. Akhavan-Tafti et al. [2017] demonstrated that ion-scale FTEs contain regions of elevated plasma density which greatly contribute to plasma pressure forces inside FTEs. It is shown that as FTEs evolve, the plasma is evacuated as the core magnetic field strengthens, hence becoming more force-free. The neighboring ion-scale FTEs formed at the subsolar magnetopause due to multiple X-line reconnection are forced to interact, and likely coalesce. Entropy is invoked to motivate the discussion on the essential role of coalescence in reconfiguring magnetic fields and current density distributions inside FTEs to allow for the adiabatic growth of these structures. Here, we present observational evidence which shows that, in the absence of coalescence, FTEs can become less force free. Local electron kinematics is studied to compare the contributions of parallel electric field, Fermi acceleration, and betatron acceleration mechanisms to particle heating. Acceleration due to parallel electric fields are shown to be dominant in the vicinity of the reconnection site while betatron acceleration controls perpendicular heating inside the FTE in the presence of magnetic pressure gradients. In the downstream of the reconnection site, the `freshly' reconnected field lines start to straighten due to the magnetic curvature force. Straightening field lines accelerate trapped electrons parallel to the local magnetic field (i.e., first-order Fermi acceleration). These acceleration mechanisms are shown to explain the observed anisotropic pitch angle

  13. Statistical Mechanical Theory of Coupled Slow Dynamics in Glassy Polymer-Molecule Mixtures

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Schweizer, Kenneth

    The microscopic Elastically Collective Nonlinear Langevin Equation theory of activated relaxation in one-component supercooled liquids and glasses is generalized to polymer-molecule mixtures. The key idea is to account for dynamic coupling between molecule and polymer segment motion. For describing the molecule hopping event, a temporal casuality condition is formulated to self-consistently determine a dimensionless degree of matrix distortion relative to the molecule jump distance based on the concept of coupled dynamic free energies. Implementation for real materials employs an established Kuhn sphere model of the polymer liquid and a quantitative mapping to a hard particle reference system guided by the experimental equation-of-state. The theory makes predictions for the mixture dynamic shear modulus, activated relaxation time and diffusivity of both species, and mixture glass transition temperature as a function of molecule-Kuhn segment size ratio and attraction strength, composition and temperature. Model calculations illustrate the dynamical behavior in three distinct mixture regimes (fully miscible, bridging, clustering) controlled by the molecule-polymer interaction or chi-parameter. Applications to specific experimental systems will be discussed.

  14. A geochemical approach to constraining the formation of glassy fallout debris from nuclear tests

    DOE PAGES

    Bonamici, Chloë E.; Kinman, William S.; Fournelle, John H.; ...

    2016-12-15

    Reprocessed earth material is a glassy nuclear fallout debris from near-surface nuclear tests. A geochemical approach to analysis of glassy fallout is uniquely suited to determine the means of reprocessing and shed light on the mechanisms of fallout formation. An improved understanding of fallout formation is of interest both for its potential to guide post-detonation nuclear forensic investigations and in the context of possible affinities between glassy debris and other glasses generated by high-energy natural events, such as meteorite impacts and lightning strikes. Our study presents a large major-element compositional dataset for glasses within aerodynamic fallout from the Trinity nuclearmore » test (“trinitite”) and a geochemically based analysis of the glass compositional trends. Silica-rich and alkali-rich trinitite glasses show compositions and textures consistent with formation through melting of individual mineral grains—quartz and alkali feldspar, respectively—from the test-site sediment. Furthermore, the volumetrically dominant glass phase—called the CaMgFe glass—shows extreme major-element compositional variability. Compositional trends in the CaMgFe glass are most consistent with formation through volatility-controlled condensation from compositionally heterogeneous plasma. Radioactivity occurs only in CaMgFe glass, indicating that co-condensation of evaporated bulk ground material and trace device material was the main mechanism of radioisotope incorporation into trinitite. CaMgFe trinitite glasses overlap compositionally with basalts, rhyolites, fulgurites, tektites, and microtektites but display greater compositional diversity than all of these naturally formed glasses. Indeed, the most refractory CaMgFe glasses compositionally resemble early solar system condensates—specifically, CAIs.« less

  15. A geochemical approach to constraining the formation of glassy fallout debris from nuclear tests

    NASA Astrophysics Data System (ADS)

    Bonamici, Chloë E.; Kinman, William S.; Fournelle, John H.; Zimmer, Mindy M.; Pollington, Anthony D.; Rector, Kirk D.

    2017-01-01

    Glassy nuclear fallout debris from near-surface nuclear tests is fundamentally reprocessed earth material. A geochemical approach to analysis of glassy fallout is uniquely suited to determine the means of reprocessing and shed light on the mechanisms of fallout formation. An improved understanding of fallout formation is of interest both for its potential to guide post-detonation nuclear forensic investigations and in the context of possible affinities between glassy debris and other glasses generated by high-energy natural events, such as meteorite impacts and lightning strikes. This study presents a large major-element compositional dataset for glasses within aerodynamic fallout from the Trinity nuclear test ("trinitite") and a geochemically based analysis of the glass compositional trends. Silica-rich and alkali-rich trinitite glasses show compositions and textures consistent with formation through melting of individual mineral grains—quartz and alkali feldspar, respectively—from the test-site sediment. The volumetrically dominant glass phase—called the CaMgFe glass—shows extreme major-element compositional variability. Compositional trends in the CaMgFe glass are most consistent with formation through volatility-controlled condensation from compositionally heterogeneous plasma. Radioactivity occurs only in CaMgFe glass, indicating that co-condensation of evaporated bulk ground material and trace device material was the main mechanism of radioisotope incorporation into trinitite. CaMgFe trinitite glasses overlap compositionally with basalts, rhyolites, fulgurites, tektites, and microtektites but display greater compositional diversity than all of these naturally formed glasses. Indeed, the most refractory CaMgFe glasses compositionally resemble early solar system condensates—specifically, CAIs.

  16. Nucleation and growth of thin films of the organic conductor TTF-iodide over glassy carbon. Electrochemical and spectroelectrochemical study.

    PubMed

    Gómez, L; Rodríguez-Amaro, R

    2009-04-21

    On the basis of the electrochemical and spectroelectrochemical behavior of thin films of TTF over a glassy carbon electrode in iodide media, a new, more complete mechanism for the electrode processes involved is proposed. The voltammetric and chronoamperometric results for the films can be explained in light of a recently developed nucleation-growth model involving a layer-by-layer mechanism. Also, their in situ UV-vis spectral data expand the available knowledge about the overall mechanism and the nature of the compound formed over the glassy carbon electrode.

  17. Localized saddle-point search and application to temperature-accelerated dynamics

    NASA Astrophysics Data System (ADS)

    Shim, Yunsic; Callahan, Nathan B.; Amar, Jacques G.

    2013-03-01

    We present a method for speeding up temperature-accelerated dynamics (TAD) simulations by carrying out a localized saddle-point (LSAD) search. In this method, instead of using the entire system to determine the energy barriers of activated processes, the calculation is localized by only including a small chunk of atoms around the atoms directly involved in the transition. Using this method, we have obtained N-independent scaling for the computational cost of the saddle-point search as a function of system size N. The error arising from localization is analyzed using a variety of model systems, including a variety of activated processes on Ag(100) and Cu(100) surfaces, as well as multiatom moves in Cu radiation damage and metal heteroepitaxial growth. Our results show significantly improved performance of TAD with the LSAD method, for the case of Ag/Ag(100) annealing and Cu/Cu(100) growth, while maintaining a negligibly small error in energy barriers.

  18. Structural characterization and aging of glassy pharmaceuticals made using acoustic levitation.

    PubMed

    Benmore, Chris J; Weber, J K R; Tailor, Amit N; Cherry, Brian R; Yarger, Jeffery L; Mou, Qiushi; Weber, Warner; Neuefeind, Joerg; Byrn, Stephen R

    2013-04-01

    Here, we report the structural characterization of several amorphous drugs made using the method of quenching molten droplets suspended in an acoustic levitator. (13) C NMR, X-ray, and neutron diffraction results are discussed for glassy cinnarizine, carbamazepine, miconazole nitrate, probucol, and clotrimazole. The (13) C NMR results did not find any change in chemical bonding induced by the amorphization process. High-energy X-ray diffraction results were used to characterize the ratio of crystalline to amorphous material present in the glasses over a period of 8 months. All the glasses were stable for at least 6 months except carbamazepine, which has a strong tendency to crystallize within a few months. Neutron and X-ray pair distribution function analyses were applied to the glassy materials, and the results were compared with their crystalline counterparts. The two diffraction techniques yielded similar results in most cases and identified distinct intramolecular and intermolecular correlations. The intramolecular scattering was calculated based on the crystal structure and fit to the measured X-ray structure factor. The resulting intermolecular pair distribution functions revealed broad-nearest and next-nearest neighbor molecule-molecule correlations. © 2013 Wiley Periodicals, Inc. and the American Pharmacists Association J Pharm Sci 102:1290-1300, 2013. Copyright © 2013 Wiley Periodicals, Inc.

  19. Zero, minimum and maximum relative radial acceleration for planar formation flight dynamics near triangular libration points in the Earth-Moon system

    NASA Astrophysics Data System (ADS)

    Salazar, F. J. T.; Masdemont, J. J.; Gómez, G.; Macau, E. E.; Winter, O. C.

    2014-11-01

    Assume a constellation of satellites is flying near a given nominal trajectory around L4 or L5 in the Earth-Moon system in such a way that there is some freedom in the selection of the geometry of the constellation. We are interested in avoiding large variations of the mutual distances between spacecraft. In this case, the existence of regions of zero and minimum relative radial acceleration with respect to the nominal trajectory will prevent from the expansion or contraction of the constellation. In the other case, the existence of regions of maximum relative radial acceleration with respect to the nominal trajectory will produce a larger expansion and contraction of the constellation. The goal of this paper is to study these regions in the scenario of the Circular Restricted Three Body Problem by means of a linearization of the equations of motion relative to the periodic orbits around L4 or L5. This study corresponds to a preliminar planar formation flight dynamics about triangular libration points in the Earth-Moon system. Additionally, the cost estimate to maintain the constellation in the regions of zero and minimum relative radial acceleration or keeping a rigid configuration is computed with the use of the residual acceleration concept. At the end, the results are compared with the dynamical behavior of the deviation of the constellation from a periodic orbit.

  20. A Phase Matching, Adiabatic Accelerator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lemery, Francois; Flöttmann, Klaus; Kärtner, Franz

    2017-05-01

    Tabletop accelerators are a thing of the future. Reducing their size will require scaling down electromagnetic wavelengths; however, without correspondingly high field gradients, particles will be more susceptible to phase-slippage – especially at low energy. We investigate how an adiabatically-tapered dielectric-lined waveguide could maintain phase-matching between the accelerating mode and electron bunch. We benchmark our simple model with CST and implement it into ASTRA; finally we provide a first glimpse into the beam dynamics in a phase-matching accelerator.

  1. Significance of acceleration period in a dynamic strength testing study.

    PubMed

    Chen, W L; Su, F C; Chou, Y L

    1994-06-01

    The acceleration period that occurs during isokinetic tests may provide valuable information regarding neuromuscular readiness to produce maximal contraction. The purpose of this study was to collect the normative data of acceleration time during isokinetic knee testing, to calculate the acceleration work (Wacc), and to determine the errors (ERexp, ERwork, ERpower) due to ignoring Wacc during explosiveness, total work, and average power measurements. Seven male and 13 female subjects attended the test by using the Cybex 325 system and electronic stroboscope machine for 10 testing speeds (30-300 degrees/sec). A three-way ANOVA was used to assess gender, direction, and speed factors on acceleration time, Wacc, and errors. The results indicated that acceleration time was significantly affected by speed and direction; Wacc and ERexp by speed, direction, and gender; and ERwork and ERpower by speed and gender. The errors appeared to increase when testing the female subjects, during the knee flexion test, or when speed increased. To increase validity in clinical testing, it is important to consider the acceleration phase effect, especially in higher velocity isokinetic testing or for weaker muscle groups.

  2. General purpose programmable accelerator board

    DOEpatents

    Robertson, Perry J.; Witzke, Edward L.

    2001-01-01

    A general purpose accelerator board and acceleration method comprising use of: one or more programmable logic devices; a plurality of memory blocks; bus interface for communicating data between the memory blocks and devices external to the board; and dynamic programming capabilities for providing logic to the programmable logic device to be executed on data in the memory blocks.

  3. Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

    PubMed

    Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

    2018-04-10

    Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

  4. Crystallization of the glassy phase of grain boundaries in silicon nitride

    NASA Technical Reports Server (NTRS)

    Jefferson, D. A.; Thomas, J. M.; Wen, S.

    1984-01-01

    Three types of hot-pressed silicon nitride specimens (containing 5wt% Y2O3 and 2wt% Al2O3 additives) which were subjected to different temperature heat treatments were studied by X-ray diffraction, X-ray microanalysis and high resolution electron microscopy. The results indicated that there were phase changes in the grain boundaries after heat treatment and the glassy phase at the grain boundaries was crystallized by heat treatment.

  5. Detonation shock dynamics with an acceleration relation for nitromethane and TATB

    NASA Astrophysics Data System (ADS)

    Swift, Damian; Kraus, Richard; Mulford, Roberta; White, Stephen

    2015-06-01

    The propagation of curved detonation waves has been treated phenomenologically through models of the speed D of a detonation wave as a function of its curvature K, in the Whitham-Bdzil-Lambourn model, also known as detonation shock dynamics. D(K) relations, and the edge angle with adjacent material, have been deduced from the steady shape of detonation waves in long rods and slabs of explosive. Nonlinear D(K) relations have proven necessary to interpret data from charges of different diameter, and even then the D(K) relation may not transfer between diameters. This is an indication that the D(K) relation oversimplifies the kinematics. It is also possible to interpret wave-shape data in terms of an acceleration relation, as used in Brun's Jouguet relaxe model. One form of acceleration behavior is to couple an asymptotic D(K) relation with a time-dependent relaxation toward it from the instantaneous, local speed. This approach is also capable of modeling overdriving of a detonation by a booster. Using archival data for the TATB-based explosive EDC35 and for nitromethane, we found that a simple linear asymptotic D(K) relation with a constant relaxation rate was able to reproduce the experimental wave-shapes better, with fewer parameters, than a nonlinear instantaneous D(K) relation. This work was performed in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  6. Microwave enhanced electroanalysis of formulations: processes in micellar media at glassy carbon and at platinum electrodes.

    PubMed

    Ghanem, Mohamed A; Compton, Richard G; Coles, Barry A; Canals, Antonio; Marken, Frank

    2005-10-01

    The direct electroanalysis of complex formulations containing alpha-tocopherol (vitamin E) is possible in micellar solution and employing microwave-enhanced voltammetry. In the presence of microwave radiation substantial heating and current enhancement effects have been observed at 330 microm diameter glassy carbon electrodes placed into a micellar aqueous solution and both hydrophilic and highly hydrophobic redox systems are detected. For the water soluble Fe(CN)(6)(3-/4-) redox system in micellar aqueous solutions of 0.1 M NaCl and 0.1 M sodium dodecylsulfate (SDS) at low to intermediate microwave power, thermal effects and convection effects are observed. At higher microwave power, thermal cavitation is induced and dominates the mass transport at the electrode surface. For the micelle-soluble redox systems tert-butylferrocene and 2,5-di-tert-butyl-1,4-benzoquinone, strong and concentration dependent current responses are observed only in the presence of microwave radiation. For the oxidation of micelle-soluble alpha-tocopherol current responses at glassy carbon electrodes are affected by adsorption and desorption processes whereas at platinum electrodes, analytical limiting currents are obtained over a wide range of alpha-tocopherol concentrations. However, for the determination of alpha-tocopherol in a commercial formulation interference from proteins is observed at platinum electrodes and direct measurements are possible only over a limited concentration range and at glassy carbon electrodes.

  7. The glassy random laser: replica symmetry breaking in the intensity fluctuations of emission spectra

    PubMed Central

    Antenucci, Fabrizio; Crisanti, Andrea; Leuzzi, Luca

    2015-01-01

    The behavior of a newly introduced overlap parameter, measuring the correlation between intensity fluctuations of waves in random media, is analyzed in different physical regimes, with varying amount of disorder and non-linearity. This order parameter allows to identify the laser transition in random media and describes its possible glassy nature in terms of emission spectra data, the only data so far accessible in random laser measurements. The theoretical analysis is performed in terms of the complex spherical spin-glass model, a statistical mechanical model describing the onset and the behavior of random lasers in open cavities. Replica Symmetry Breaking theory allows to discern different kinds of randomness in the high pumping regime, including the most complex and intriguing glassy randomness. The outcome of the theoretical study is, eventually, compared to recent intensity fluctuation overlap measurements demonstrating the validity of the theory and providing a straightforward interpretation of qualitatively different spectral behaviors in different random lasers. PMID:26616194

  8. Playback of natural vibrational signals in vineyard trellis for mating disruption of glassy-winged sharpshooter

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter, Homalodisca vitripennis (Germar) (Hemiptera: Cicadellidae), is a vector of Xylella fastidiosa, an important bacterial pathogen of several crops in the Americas and Europe. Mating communication of this and many other cicadellid pests involves the exchange of substrate-...

  9. Effect of osmotic dehydration pretreatment and glassy state storage on the quality attributes of frozen mangoes under long-term storage.

    PubMed

    Zhao, Jin-Hong; Xiao, Hong-Wei; Ding, Yang; Nie, Ying; Zhang, Yu; Zhu, Zhen; Tang, Xuan-Ming

    2017-05-01

    Changes in the quality of frozen mango cuboids were investigated during long-term glassy state storage with and without osmotic dehydration pretreatment. The mango cuboids were dehydrated in mixed solutions (sucrose: glucose: fructose in a ratio of 3.6:1:3) of different concentrations (30, 40, and 50% (wt/wt)) prior to freezing and then stored at -55 °C (in the glassy state) for 6 months. The results revealed that compared with the untreated samples, osmotic pretreatment decreased total color difference (reduced by 15.6-62.3%), drip loss (reduced by 8.2-29.5%) and titration acidity (reduced by 1.3-9.4%), while increasing hardness (increased by 48.8-82.3%), vitamin C content (increased by 72.5-120.6%) and total soluble solids (increased by 21.8-53.7%) of frozen mangoes after 6 months. Dehydration with a sugar concentration of 40% was considered as the optimal pretreatment condition. In addition, a storage temperature of -55 °C provided better retention of quality than rubbery state storage at -18 °C. With prolonged storage time, the quality of frozen mangoes continued to change, even in the glassy state. However, the changes in quality of the osmotic-dehydrated samples were less than those of the untreated samples. The current work indicates that osmotic pretreatment and glassy state storage significantly improved the quality of frozen mangoes during long-term storage.

  10. Exploring glassy-winged sharpshooter microbiota using deep 16S rRNA sequencing from individual insects

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter (GWSS) is an invasive insect species that transmits Xylella fastidiosa, the bacterium causing Pierce’s disease of grapevine and other leaf scorch diseases. X. fastidiosa has been shown to colonize the anterior foregut (cibarium and precibarium) of sharpshooters, where ...

  11. Glassy-winged sharpshooter Microbiota explored using deep 16S rRNA sequencing from individual insects

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter (GWSS) is an invasive insect species that transmits Xylella fastidiosa, the bacterium causing Pierce’s disease of grapevine and other leaf scorch diseases. X. fastidiosa has been shown to colonize the anterior foregut (cibarium and precibarium) of sharpshooters, where ...

  12. Grapevines respond to glassy-winged sharpshooter (Homalodisca vitripennis) oviposition by increasing local and systemic terpenoid levels

    USDA-ARS?s Scientific Manuscript database

    Grapevines (Vitis vinifera) have been observed to respond to oviposition by glassy-winged sharpshooters [Homalodisca vitripennis (Germar)(Hemiptera: Cicadellidae)] by producing volatile compounds that attract egg parasitoids such as Gonatocerus ashmeadi Girault (Hymenoptera: Mymaridae). Recent work ...

  13. Potential-based dynamical reweighting for Markov state models of protein dynamics.

    PubMed

    Weber, Jeffrey K; Pande, Vijay S

    2015-06-09

    As simulators attempt to replicate the dynamics of large cellular components in silico, problems related to sampling slow, glassy degrees of freedom in molecular systems will be amplified manyfold. It is tempting to augment simulation techniques with external biases to overcome such barriers with ease; biased simulations, however, offer little utility unless equilibrium properties of interest (both kinetic and thermodynamic) can be recovered from the data generated. In this Article, we present a general scheme that harnesses the power of Markov state models (MSMs) to extract equilibrium kinetic properties from molecular dynamics trajectories collected on biased potential energy surfaces. We first validate our reweighting protocol on a simple two-well potential, and we proceed to test our method on potential-biased simulations of the Trp-cage miniprotein. In both cases, we find that equilibrium populations, time scales, and dynamical processes are reliably reproduced as compared to gold standard, unbiased data sets. We go on to discuss the limitations of our dynamical reweighting approach, and we suggest auspicious target systems for further application.

  14. Laser dynamics in transversely inhomogeneous plasma and its relevance to wakefield acceleration

    NASA Astrophysics Data System (ADS)

    Pathak, V. B.; Vieira, J.; Silva, L. O.; Nam, Chang Hee

    2018-05-01

    We present full set of coupled equations describing the weakly relativistic dynamics of a laser in a plasma with transverse inhomogeneity. We apply variational principle approach to obtain these coupled equations governing laser spot-size, transverse wavenumber, curvature, transverse centroid, etc. We observe that such plasma inhomogeneity can lead to stronger self-focusing. We further discuss the guiding conditions of laser in parabolic plasma channels. With the help of multi-dimensional particle in cell simulations the study is extended to the blowout regime of laser wakefield acceleration to show laser as well as self-injected electron bunch steering in plasma to generate unconventional particle trajectories. Our simulation results demonstrate that such transverse inhomogeneities due to asymmetric self focusing lead to asymmetric bubble excitation, thus inducing off-axis self-injection.

  15. Detection and typing of Xylella fastidiosa from glassy-winged sharpshooter for Pierce’s disease epidemiology

    USDA-ARS?s Scientific Manuscript database

    Epidemiology of Pierce’s disease of grape, caused by the bacterial pathogen Xylella fastidiosa (Xf), is largely dependent on populations of insect vectors such as the invasive glassy-winged sharpshooter (GWSS) (Homalodisca vitripennis). In the grape-growing regions of the southern San Joaquin Valley...

  16. Annealing effect on thermal conductivity and microhardness of carbon nanotube containing Se80Te16Cu4 glassy composites

    NASA Astrophysics Data System (ADS)

    Upadhyay, A. N.; Tiwari, R. S.; Singh, Kedar

    2018-02-01

    This study deals with the effect of thermal annealing on structural/microstructural, thermal and mechanical behavior of pristine Se80Te16Cu4 and carbon nanotubes (CNTs) containing Se80Te16Cu4 glassy composites. Pristine Se80Te16Cu4, 3 and 5 wt%CNTs-Se80Te16Cu4 glassy composites are annealed in the vicinity of glass transition temperature to onset crystallization temperature (340-380 K). X-ray diffraction (XRD) pattern revealed formation of polycrystalline phases of hexagonal CuSe and trigonal selenium. The indexed d-values in XRD patterns are in well conformity with the d-values obtained after the indexing of the ring pattern of selected area electron diffraction pattern of TEM images. The SEM investigation exhibited that the grain size of the CNTs containing Se80Te16Cu4 glassy composites increased with increasing annealing temperature and decreased at further higher annealing temperature. Thermal conductivity, microhardness exhibited a substantial increase with increasing annealing temperature of 340-360 K and slightly decreases for 380 K. The variation of thermal conductivity and microhardness can be explained by cross-linking formation and voids reduction.

  17. Application of overall dynamic body acceleration as a proxy for estimating the energy expenditure of grazing farm animals: relationship with heart rate.

    PubMed

    Miwa, Masafumi; Oishi, Kazato; Nakagawa, Yasuhiro; Maeno, Hiromichi; Anzai, Hiroki; Kumagai, Hajime; Okano, Kanji; Tobioka, Hisaya; Hirooka, Hiroyuki

    2015-01-01

    Estimating the energy expenditure of farm animals at pasture is important for efficient animal management. In recent years, an alternative technique for estimating energy expenditure by measuring body acceleration has been widely performed in wildlife and human studies, but the availability of the technique in farm animals has not yet been examined. In the present study, we tested the potential use of an acceleration index, overall dynamic body acceleration (ODBA), as a new proxy for estimating the energy expenditure of grazing farm animals (cattle, goats and sheep) at pasture with the simultaneous evaluation of a conventional proxy, heart rate. Body accelerations in three axes and heart rate for cows (n = 8, two breeds), goats (n = 6) and sheep (n = 5) were recorded, and the effect of ODBA calculated from the body accelerations on heart rate was analyzed. In addition, the effects of the two other activity indices, the number of steps and vectorial dynamic body acceleration (VeDBA), on heart rate were also investigated. The results of the comparison among three activity indices indicated that ODBA was the best predictor for heart rate. Although the relationship between ODBA and heart rate was different between the groups of species and breeds and between individuals (P<0.01), the difference could be explained by different body weights; a common equation could be established by correcting the body weights (M: kg): heart rate (beats/min) = 147.263∙M-0.141 + 889.640∙M-0.179∙ODBA (g). Combining this equation with the previously reported energy expenditure per heartbeat, we estimated the energy expenditure of the tested animals, and the results indicated that ODBA is a good proxy for estimating the energy expenditure of grazing farm animals across species and breeds. The utility and simplicity of the procedure with acceleration loggers could make the accelerometry technique a worthwhile option in field research and commercial farm use.

  18. A neutron-X-ray, NMR and calorimetric study of glassy Probucol synthesized using containerless techniques

    NASA Astrophysics Data System (ADS)

    Weber, J. K. R.; Benmore, C. J.; Tailor, A. N.; Tumber, S. K.; Neuefeind, J.; Cherry, B.; Yarger, J. L.; Mou, Q.; Weber, W.; Byrn, S. R.

    2013-10-01

    Acoustic levitation was used to trap 1-3 mm diameter drops of Probucol and other pharmaceutical materials in containerless conditions. Samples were studied in situ using X-ray diffraction and ex situ using neutron diffraction, NMR and DSC techniques. The materials were brought into non-equilibrium states by supersaturating solutions or by supercooling melts. The glass transition and crystallization temperatures of glassy Probucol were 29 ± 1 and 71 ± 1 °C respectively. The glassy form was stable with a shelf life of at least 8 months. A neutron/X-ray difference function of the glass showed that while molecular sub-groups remain rigid, many of the hydrogen correlations observed in the crystal become smeared out in the disordered material. The glass is principally comprised of slightly distorted Form I Probucol molecules with disordered packing rather than large changes in the individual molecular structure. Avoiding surface contact-induced nucleation provided access to highly non-equilibrium phases and enabled synthesis of phase-pure glasses.

  19. Tellurium-nanowire-coated glassy carbon electrodes for selective and sensitive detection of dopamine.

    PubMed

    Tsai, Hsiang-Yu; Lin, Zong-Hong; Chang, Huan-Tsung

    2012-05-15

    Tellurium-nanowire-coated glassy carbon electrodes (TNGCEs) have been fabricated and employed for selective and sensitive detection of dopamine (DA). TNGCEs were prepared by direct deposition of tellurium nanowires, 600 ± 150 nm in length and 16 ± 3 nm in diameter, onto glassy carbon electrodes, which were further coated with Nafion to improve their selectivity and stability. Compared to the GCE, the TNGCE is more electroactive (by approximately 1.9-fold) for DA, and its selectivity toward DA over ascorbic acid (AA) and uric acid (UA) is also greater. By applying differential pulse voltammetry, at a signal-to-noise ratio of 3, the TNGCE provides a limit of detection of 1 nM for DA in the presence of 0.5mM AA and UA. Linearity (R(2)=0.9955) of the oxidation current at 0.19 V against the concentration of DA is found over the range 5 nM-1 μM. TNGCEs have been applied to determine the concentration of dopamine to be 0.59 ± 0.07 μM in PC12 cells. Copyright © 2012 Elsevier B.V. All rights reserved.

  20. Torque-based optimal acceleration control for electric vehicle

    NASA Astrophysics Data System (ADS)

    Lu, Dongbin; Ouyang, Minggao

    2014-03-01

    The existing research of the acceleration control mainly focuses on an optimization of the velocity trajectory with respect to a criterion formulation that weights acceleration time and fuel consumption. The minimum-fuel acceleration problem in conventional vehicle has been solved by Pontryagin's maximum principle and dynamic programming algorithm, respectively. The acceleration control with minimum energy consumption for battery electric vehicle(EV) has not been reported. In this paper, the permanent magnet synchronous motor(PMSM) is controlled by the field oriented control(FOC) method and the electric drive system for the EV(including the PMSM, the inverter and the battery) is modeled to favor over a detailed consumption map. The analytical algorithm is proposed to analyze the optimal acceleration control and the optimal torque versus speed curve in the acceleration process is obtained. Considering the acceleration time, a penalty function is introduced to realize a fast vehicle speed tracking. The optimal acceleration control is also addressed with dynamic programming(DP). This method can solve the optimal acceleration problem with precise time constraint, but it consumes a large amount of computation time. The EV used in simulation and experiment is a four-wheel hub motor drive electric vehicle. The simulation and experimental results show that the required battery energy has little difference between the acceleration control solved by analytical algorithm and that solved by DP, and is greatly reduced comparing with the constant pedal opening acceleration. The proposed analytical and DP algorithms can minimize the energy consumption in EV's acceleration process and the analytical algorithm is easy to be implemented in real-time control.

  1. Mating vibrational signal transmission through and between plants of an agricultural pest, the Glassy-Winged Sharpshooter

    USDA-ARS?s Scientific Manuscript database

    The agricultural pest, glassy-winged sharpshooter (GWSS), Homalodisca vitripennis, relies primarily on successful vibrational communication across its home plant. Males and females engage in a vibrational duet to identify correct species, attractiveness of mate, and location on the plant. The signal...

  2. Solute induced relaxation in glassy polymers: Experimental measurements and nonequilibrium thermodynamic model

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Minelli, Matteo; Doghieri, Ferruccio

    2014-05-15

    Data for kinetics of mass uptake from vapor sorption experiments in thin glassy polymer samples are here interpreted in terms of relaxation times for volume dilation. To this result, both models from non-equilibrium thermodynamics and from mechanics of volume relaxation contribute. Different kind of sorption experiments have been considered in order to facilitate the direct comparison between kinetics of solute induced volume dilation and corresponding data from process driven by pressure or temperature jumps.

  3. A Prediction of Response of the Head and Neck of the U.S. Adult Military Population to Dynamic Impact Acceleration from Selected Dynamic Test Subjects.

    DTIC Science & Technology

    1976-05-01

    to Review Grants for Clinical Research and Investigation Involving Human Beings, Medical School, The University of Michigan. 3 of biomechanical models...human volunteers in dynamic sled tests found no clinically observable effects. due to acceleration on a subject in which the peak mouth angular...minutes cf rest between trials , and the average fo-ce of each set computed. Figure 2.7 shows typi- cal forcc curves and the EMG signal resulting from

  4. Molecular Packing, Hydrogen Bonding, and Fast Dynamics in Lysozyme/Trehalose/Glycerol and Trehalose/Glycerol Glasses at Low Hydration.

    PubMed

    Lerbret, Adrien; Affouard, Frédéric

    2017-10-12

    Water and glycerol are well-known to facilitate the structural relaxation of amorphous protein matrices. However, several studies evidenced that they may also limit fast (∼picosecond-nanosecond, ps-ns) and small-amplitude (∼Å) motions of proteins, which govern their stability in freeze-dried sugar mixtures. To determine how they interact with proteins and sugars in glassy matrices and, thereby, modulate their fast dynamics, we performed molecular dynamics (MD) simulations of lysozyme/trehalose/glycerol (LTG) and trehalose/glycerol (TG) mixtures at low glycerol and water concentrations. Upon addition of glycerol and/or water, the glass transition temperature, T g , of LTG and TG mixtures decreases, the molecular packing of glasses is improved, and the mean-square displacements (MSDs) of lysozyme and trehalose either decrease or increase, depending on the time scale and on the temperature considered. A detailed analysis of the hydrogen bonds (HBs) formed between species reveals that water and glycerol may antiplasticize the fast dynamics of lysozyme and trehalose by increasing the total number and/or the strength of the HBs they form in glassy matrices.

  5. Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor.

    PubMed

    Kappel, Kalli; Miao, Yinglong; McCammon, J Andrew

    2015-11-01

    Elucidating the detailed process of ligand binding to a receptor is pharmaceutically important for identifying druggable binding sites. With the ability to provide atomistic detail, computational methods are well poised to study these processes. Here, accelerated molecular dynamics (aMD) is proposed to simulate processes of ligand binding to a G-protein-coupled receptor (GPCR), in this case the M3 muscarinic receptor, which is a target for treating many human diseases, including cancer, diabetes and obesity. Long-timescale aMD simulations were performed to observe the binding of three chemically diverse ligand molecules: antagonist tiotropium (TTP), partial agonist arecoline (ARc) and full agonist acetylcholine (ACh). In comparison with earlier microsecond-timescale conventional MD simulations, aMD greatly accelerated the binding of ACh to the receptor orthosteric ligand-binding site and the binding of TTP to an extracellular vestibule. Further aMD simulations also captured binding of ARc to the receptor orthosteric site. Additionally, all three ligands were observed to bind in the extracellular vestibule during their binding pathways, suggesting that it is a metastable binding site. This study demonstrates the applicability of aMD to protein-ligand binding, especially the drug recognition of GPCRs.

  6. Start-to-end simulations for beam dynamics in the injector system of the KHIMA heavy ion accelerator

    NASA Astrophysics Data System (ADS)

    Lee, Yumi; Kim, Eun-San; Kim, Chanmi; Bahng, Jungbae; Li, Zhihui; Hahn, Garam

    2017-07-01

    The Korea Heavy Ion Medical Accelerator (KHIMA) project has been developed for cancer therapy. The injector system consists of a low energy beam transport (LEBT) line, a radio-frequency quadrupole, a drift tube linac with two tanks, and a medium energy beam transport (MEBT) line with a charge stripper section. The injector system transports and accelerates the 12C4+ beam that is produced from electron cyclotron resonance ion source up to 7 MeV/u, respectively. The 12C6+ beam, which is transformed by a charge stripper from the 12C4+ beam, is injected into a synchrotron and accelerated up to 430 MeV/u. The lattice for the injector system was designed to optimize the beam parameters and to meet beam requirements for the synchrotron. We performed start-to-end simulations from the LEBT line to the MEBT line to confirm that the required design goals of the beam and injector system were met. Our simulation results indicate that our design achieves the required performance and a good transmission efficiency of 90%. We present the lattice design and beam dynamics for the injector system in the KHIMA project.

  7. Tunnel flexibility effect on the ground surface acceleration response

    NASA Astrophysics Data System (ADS)

    Baziar, Mohammad Hassan; Moghadam, Masoud Rabeti; Choo, Yun Wook; Kim, Dong-Soo

    2016-09-01

    Flexibility of underground structures relative to the surrounding medium, referred to as the flexibility ratio, is an important factor that influences their dynamic interaction. This study investigates the flexibility effect of a box-shaped subway tunnel, resting directly on bedrock, on the ground surface acceleration response using a numerical model verified against dynamic centrifuge test results. A comparison of the ground surface acceleration response for tunnel models with different flexibility ratios revealed that the tunnels with different flexibility ratios influence the acceleration response at the ground surface in different ways. Tunnels with lower flexibility ratios have higher acceleration responses at short periods, whereas tunnels with higher flexibility ratios have higher acceleration responses at longer periods. The effect of the flexibility ratio on ground surface acceleration is more prominent in the high range of frequencies. Furthermore, as the flexibility ratio of the tunnel system increases, the acceleration response moves away from the free field response and shifts towards the longer periods. Therefore, the flexibility ratio of the underground tunnels influences the peak ground acceleration (PGA) at the ground surface, and may need to be considered in the seismic zonation of urban areas.

  8. An Adiabatic Phase-Matching Accelerator

    DOE PAGES

    Lemery, Francois; Floettmann, Klaus; Piot, Philippe; ...

    2018-05-25

    We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program {\\sc astra} and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100~MV/m. The numerical simulations indicate that amore » $$\\sim 200$$-keV electron beam can be accelerated to an energy of $$\\sim10$$~MeV over $$\\sim 10$$~cm. The novel scheme is also found to form electron beams with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.« less

  9. An Adiabatic Phase-Matching Accelerator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lemery, Francois; Floettmann, Klaus; Piot, Philippe

    2017-12-22

    We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program {\\sc astra} and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100~MV/m. The numerical simulations indicate that amore » $$\\sim 200$$-keV electron beam can be accelerated to an energy of $$\\sim10$$~MeV over $$\\sim 10$$~cm. The novel scheme is also found to form electron beams with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.« less

  10. Dynamic Multivariate Accelerated Corrosion Test Protocol

    DTIC Science & Technology

    2014-10-01

    atmospheric, accelerated, AA2024-T3, AA6061-T6, AA7075-T3, 1010 steel, AgCl, rare earth conversion coat, magnesium rich primer, polyurethane , Eyring, Monte...morphology and elemental analysis by scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) and electrochemical determinations of...in the FT-IR analysis; degradation of the components of the high performance polyurethane coatings exposed in the UV/ozone chamber were more

  11. Temporal disconnectivity of the energy landscape in glassy systems

    NASA Astrophysics Data System (ADS)

    Lempesis, Nikolaos; Boulougouris, Georgios C.; Theodorou, Doros N.

    2013-03-01

    An alternative graphical representation of the potential energy landscape (PEL) has been developed and applied to a binary Lennard-Jones glassy system, providing insight into the unique topology of the system's potential energy hypersurface. With the help of this representation one is able to monitor the different explored basins of the PEL, as well as how - and mainly when - subsets of basins communicate with each other via transitions in such a way that details of the prior temporal history have been erased, i.e., local equilibration between the basins in each subset has been achieved. In this way, apart from detailed information about the structure of the PEL, the system's temporal evolution on the PEL is described. In order to gather all necessary information about the identities of two or more basins that are connected with each other, we consider two different approaches. The first one is based on consideration of the time needed for two basins to mutually equilibrate their populations according to the transition rate between them, in the absence of any effect induced by the rest of the landscape. The second approach is based on an analytical solution of the master equation that explicitly takes into account the entire explored landscape. It is shown that both approaches lead to the same result concerning the topology of the PEL and dynamical evolution on it. Moreover, a "temporal disconnectivity graph" is introduced to represent a lumped system stemming from the initial one. The lumped system is obtained via a specially designed algorithm [N. Lempesis, D. G. Tsalikis, G. C. Boulougouris, and D. N. Theodorou, J. Chem. Phys. 135, 204507 (2011), 10.1063/1.3663207]. The temporal disconnectivity graph provides useful information about both the lumped and the initial systems, including the definition of "metabasins" as collections of basins that communicate with each other via transitions that are fast relative to the observation time. Finally, the two examined

  12. Hierarchical relaxation dynamics in a tilted two-band Bose-Hubbard model

    NASA Astrophysics Data System (ADS)

    Cosme, Jayson G.

    2018-04-01

    We numerically examine slow and hierarchical relaxation dynamics of interacting bosons described by a tilted two-band Bose-Hubbard model. The system is found to exhibit signatures of quantum chaos within the spectrum and the validity of the eigenstate thermalization hypothesis for relevant physical observables is demonstrated for certain parameter regimes. Using the truncated Wigner representation in the semiclassical limit of the system, dynamics of relevant observables reveal hierarchical relaxation and the appearance of prethermalized states is studied from the perspective of statistics of the underlying mean-field trajectories. The observed prethermalization scenario can be attributed to different stages of glassy dynamics in the mode-time configuration space due to dynamical phase transition between ergodic and nonergodic trajectories.

  13. Accelerating Calculations of Reaction Dissipative Particle Dynamics in LAMMPS

    DTIC Science & Technology

    2017-05-17

    order reaction mechanism, the best acceleration was 6.1 times. For a larger, more chemically detailed mechanism, the best acceleration exceeded 60 times...simulations at previously inaccessible scales. A principle feature of DPD-RX is its ability to model chemical reactions within each CG particle. The...change in composition due to chemical reactions is described by a system of ordinary differential equations (ODEs) that are evaluated at each DPD time

  14. Electron dynamics in a plasma focus. [electron acceleration

    NASA Technical Reports Server (NTRS)

    Hohl, F.; Gary, S. P.; Winters, P. A.

    1977-01-01

    Results are presented of a numerical integration of the three-dimensional relativistic equations of motion of electrons subject to given electric and magnetic fields deduced from experiments. Fields due to two different models are investigated. For the first model, the fields are those due to a circular distribution of axial current filaments. As the current filaments collapse toward the axis, large azimuthal magnetic and axial electric fields are induced. These fields effectively heat the electrons to a temperature of approximately 8 keV and accelerate electrons within the radius of the filaments to high axial velocities. Similar results are obtained for the current-reduction phase of focus formation. For the second model, the fields are those due to a uniform current distribution. Both the current-reduction and the compression phases were studied. These is little heating or acceleration of electrons during the compression phase because the electrons are tied to the magnetic field. However, during the current-reduction phase, electrons near the axis are accelerated toward the center electrode and reach energies of 100 keV. A criterion is obtained which limits the runaway electron current to about 400 A.

  15. Design of a candidate vibrational signal for mating disruption against the glassy-winged sharpshooter, Homalodisca Vitripennis

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter (GWSS), Homalodisca vitripennis, is an important pest of grapevines due to its ability to transmit Xylella fastidiosa, the causal agent of Pierce’s disease. GWSS mating communication is based on vibrational signals; therefore, vibrational mating disruption could be an ...

  16. Improving particle beam acceleration in plasmas

    NASA Astrophysics Data System (ADS)

    C. de Sousa, M.; L. Caldas, I.

    2018-04-01

    The dynamics of wave-particle interactions in magnetized plasmas restricts the wave amplitude to moderate values for particle beam acceleration from rest energy. We analyze how a perturbing invariant robust barrier modifies the phase space of the system and enlarges the wave amplitude interval for particle acceleration. For low values of the wave amplitude, the acceleration becomes effective for particles with initial energy close to the rest energy. For higher values of the wave amplitude, the robust barrier controls chaos in the system and restores the acceleration process. We also determine the best position for the perturbing barrier in phase space in order to increase the final energy of the particles.

  17. Nonlinear friction dynamics on polymer surface under accelerated movement

    NASA Astrophysics Data System (ADS)

    Aita, Yuuki; Asanuma, Natsumi; Takahashi, Akira; Mayama, Hiroyuki; Nonomura, Yoshimune

    2017-04-01

    Nonlinear phenomena on the soft material surface are one of the most exciting topics of chemical physics. However, only a few reports exist on the friction phenomena under accelerated movement, because friction between two solid surfaces is considered a linear phenomenon in many cases. We aim to investigate how nonlinear accelerated motion affects friction on solid surfaces. In the present study, we evaluate the frictional forces between two polytetrafluoroethylene (PTFE) resins using an advanced friction evaluation system. On PTFE surfaces, the normalized delay time δ, which is the time lag in the response of the friction force to the accelerated movement, is observed in the pre-sliding friction process. Under high-velocity conditions, kinetic friction increases with velocity. Based on these experimental results, we propose a two-phase nonlinear model including a pre-sliding process (from the beginning of sliding of a contact probe to the establishment of static friction) and a kinetic friction process. The present model consists of several factors including velocity, acceleration, stiffness, viscosity, and vertical force. The findings reflecting the viscoelastic properties of soft material is useful for various fields such as in the fabrication of clothes, cosmetics, automotive materials, and virtual reality systems as well as for understanding friction phenomena on soft material surfaces.

  18. Evidence for a glassy state in strongly driven carbon

    DOE PAGES

    Brown, C. R. D.; Gericke, D. O.; Cammarata, M.; ...

    2014-06-09

    Here, we report results of an experiment creating a transient, highly correlated carbon state using a combination of optical and x-ray lasers. Scattered x-rays reveal a highly ordered state with an electrostatic energy significantly exceeding the thermal energy of the ions. Strong Coulomb forces are predicted to induce nucleation into a crystalline ion structure within a few picoseconds. However, we observe no evidence of such phase transition after several tens of picoseconds but strong indications for an over-correlated fluid state. The experiment suggests a much slower nucleation and points to an intermediate glassy state where the ions are frozen closemore » to their original positions in the fluid.« less

  19. Ion beam promoted lithium absorption in glassy polymeric carbon

    NASA Astrophysics Data System (ADS)

    Ila, D.; Zimmerman, R. L.; Jenkins, G. M.; Maleki, H.; Poker, D. B.

    1995-12-01

    Glassy Polymeric Carbon (GPC) samples prepared from a precursor possess accessible pore volume that depends on the heat treatment temperature. We have shown that lithium percolates without diffusion into the accessible pores of GPC samples immersed in a molten lithium salt bath at 700°C. Ion bombardment with 10 MeV Au atoms increases the total pore volume available for lithium occupation even for samples normally impermeable to lithium. The lithium concentration depth profile is measured using Li7(p,2α) nuclear reaction analysis. We will report on lithium percolation into GPC prepared at temperatures between 500°C and 1000°C and activated by a 10 MeV gold ion bombardment.

  20. "Light sail" acceleration reexamined.

    PubMed

    Macchi, Andrea; Veghini, Silvia; Pegoraro, Francesco

    2009-08-21

    The dynamics of the acceleration of ultrathin foil targets by the radiation pressure of superintense, circularly polarized laser pulses is investigated by analytical modeling and particle-in-cell simulations. By addressing self-induced transparency and charge separation effects, it is shown that for "optimal" values of the foil thickness only a thin layer at the rear side is accelerated by radiation pressure. The simple "light sail" model gives a good estimate of the energy per nucleon, but overestimates the conversion efficiency of laser energy into monoenergetic ions.

  1. Seasonal Population Dynamics of Homalodisca vitripennis (Germar) (Hemiptera: Cicadellidae) in Sweet Orange Trees Maintained under Continuous Deficit Irrigation

    USDA-ARS?s Scientific Manuscript database

    A two-year study was conducted in a citrus orchard [Citrus sinensis (L.) Osbeck cv. ‘Valencia’] to determine influence of plant water stress on population dynamics of glassy-winged sharpshooter (GWSS), Homalodisca vitripennis (Germar). Experimental treatments included irrigation at 100% of the crop...

  2. Salivary enzymes are injected into xylem by the glassy-winged sharpshooter, a vector of Xylella fastidiosa

    USDA-ARS?s Scientific Manuscript database

    Certain hemipteran insects such as the glassy-winged sharpshooter, Homalodisca vitripennis, subsist entirely on xylem fluid, notwithstanding the poor nutrition of such food. Among many adaptations enabling xylem-feeding are aspects of the insect’s salivation that may also allow these insects to tra...

  3. Dynamic Model Investigation of Water Pressures and Accelerations Encountered During Landings of the Apollo Spacecraft

    NASA Technical Reports Server (NTRS)

    Stubbs, Sandy M.

    1967-01-01

    An experimental investigation was made to determine impact water pressures, accelerations, and landing dynamics of a 1/4-scale dynamic model of the command module of the Apollo spacecraft. A scaled-stiffness aft heat shield was used on the model to simulate the structural deflections of the full-scale heat shield. Tests were made on water to obtain impact pressure data at a simulated parachute letdown (vertical) velocity component of approximately 30 ft/sec (9.1 m/sec) full scale. Additional tests were made on water, sand, and hard clay-gravel landing surfaces at simulated vertical velocity components of 23 ft/sec (7.0 m/sec) full scale. Horizontal velocity components investigated ranged from 0 to 50 ft/sec (15 m/sec) full scale and the pitch attitudes ranged from -40 degrees to 29 degrees. Roll attitudes were O degrees, 90 degrees, and 180 degrees, and the yaw attitude was 0 degrees.

  4. Dynamics of Mesoscale Magnetic Field in Diffusive Shock Acceleration

    NASA Astrophysics Data System (ADS)

    Diamond, P. H.; Malkov, M. A.

    2007-01-01

    We present a theory for the generation of mesoscale (krg<<1, where rg is the cosmic-ray gyroradius) magnetic fields during diffusive shock acceleration. The decay or modulational instability of resonantly excited Alfvén waves scattering off ambient density perturbations in the shock environment naturally generates larger scale fields. For a broad spectrum of perturbations, the physical mechanism of energy transfer is random refraction, represented by the diffusion of Alfvén wave packets in k-space. The scattering field can be produced directly by the decay instability or by the Drury instability, a hydrodynamic instability driven by the cosmic-ray pressure gradient. This process is of interest to acceleration since it generates waves of longer wavelength, and so enables the confinement and acceleration of higher energy particles. This process also limits the intensity of resonantly generated turbulent magnetic fields on rg scales.

  5. Exceptional effect of glassy lithium fluorophosphate on Mn-rich olivine cathode material for high-performance Li ion batteries

    NASA Astrophysics Data System (ADS)

    Kim, Jongsoon; Kim, Hyungsub; Myung, Seung-Taek; Yoo, Jung-Keun; Lee, Seongsu

    2018-01-01

    Mn-rich olivine LiFe0.3Mn0.7PO4 is homogenously encapsulated by an ∼3-nm-thick conductive nanolayer composed of the glassy lithium fluorophosphate through simple non-stoichiometric synthesis using additives of small amounts of LiF and a phosphorus source. The coating of the glassy lithium fluorophosphate nanolayer is clearly verified using transmission electron microscopy and X-ray photoelectron spectroscopy. It enables significant decrease in charge transfer resistance of LiFe0.3Mn0.7PO4 and improvement of its sluggish Li diffusion. At a rate of 10C, the LiFe0.3Mn0.7PO4 encapsulated by conductive glassy lithium fluorophosphate (LiFe0.3Mn0.7PO4-GLFP) electrode delivers a capacity of ∼130 mAh g-1, which is ∼77% of its theoretical capacity (∼170 mAh g-1) and ∼1.5 times higher than that of the pristine counterpart at 10C. Furthermore, LiFe0.3Mn0.7PO4-GLFP achieves outstanding cycle stability (∼75% retention of its initial capacity over 500 cycles at 1C). The proposed olivine LiFe0.3Mn0.7PO4-GLFP battery is thus expected to be a promising candidate for large-scale energy storage applications.

  6. Highly Selective Membranes For The Separation Of Organic Vapors Using Super-Glassy Polymers

    DOEpatents

    Pinnau, Ingo; Lokhandwala, Kaaeid; Nguyen, Phuong; Segelke, Scott

    1997-11-18

    A process for separating hydrocarbon gases of low boiling point, particularly methane, ethane and ethylene, from nitrogen. The process is performed using a membrane made from a super-glassy material. The gases to be separated are mixed with a condensable gas, such as a C.sub.3+ hydrocarbon. In the presence of the condensable gas, improved selectivity for the low-boiling-point hydrocarbon gas over nitrogen is achieved.

  7. Diffusion of liquid polystyrene into glassy poly(phenylene oxide) characterized by DSC

    NASA Astrophysics Data System (ADS)

    Li, Linling; Wang, Xiaoliang; Zhou, Dongshan; Xue, Gi

    2013-03-01

    We report a diffusion study on the polystyrene/poly(phenylene oxide) (PS/PPO) mixture consisted by the PS and PPO nanoparticles. Diffusion of liquid PS into glassy PPO (l-PS/g-PPO) is promoted by annealing the PS/PPO mixture at several temperatures below Tg of the PPO. By tracing the Tgs of the PS-rich domain behind the diffusion front using DSC, we get the relationships of PS weight fractions and diffusion front advances with the elapsed diffusion times at different diffusion temperatures using the Gordon-Taylor equation and core-shell model. We find that the plots of weight fraction of PS vs. elapsed diffusion times at different temperatures can be converted to a master curve by Time-Temperature superposition, and the shift factors obey the Arrhenius equation. Besides, the diffusion front advances of l-PS into g-PPO show an excellent agreement with the t1/2 scaling law at the beginning of the diffusion process, and the diffusion coefficients of different diffusion temperatures also obey the Arrhenius equation. We believe the diffusion mechanism for l-PS/g-PPO should be the Fickean law rather than the Case II, though there are departures of original linearity at longer diffusion times due to the limited liquid supply system. Diffusion of liquid polystyrene into glassy poly(phenylene oxide) characterized by DSC

  8. Dynamical arrest with zero complexity: The unusual behavior of the spherical Blume-Emery-Griffiths disordered model

    NASA Astrophysics Data System (ADS)

    Rainone, Corrado; Ferrari, Ulisse; Paoluzzi, Matteo; Leuzzi, Luca

    2015-12-01

    The short- and long-time dynamics of model systems undergoing a glass transition with apparent inversion of Kauzmann and dynamical arrest glass transition lines is investigated. These models belong to the class of the spherical mean-field approximation of a spin-1 model with p -body quenched disordered interaction, with p >2 , termed spherical Blume-Emery-Griffiths models. Depending on temperature and chemical potential the system is found in a paramagnetic or in a glassy phase and the transition between these phases can be of a different nature. In specific regions of the phase diagram coexistence of low-density and high-density paramagnets can occur, as well as the coexistence of spin-glass and paramagnetic phases. The exact static solution for the glassy phase is known to be obtained by the one-step replica symmetry breaking ansatz. Different scenarios arise for both the dynamic and the thermodynamic transitions. These include: (i) the usual random first-order transition (Kauzmann-like) for mean-field glasses preceded by a dynamic transition, (ii) a thermodynamic first-order transition with phase coexistence and latent heat, and (iii) a regime of apparent inversion of static transition line and dynamic transition lines, the latter defined as a nonzero complexity line. The latter inversion, though, turns out to be preceded by a dynamical arrest line at higher temperature. Crossover between different regimes is analyzed by solving mode-coupling-theory equations near the boundaries of paramagnetic solutions and the relationship with the underlying statics is discussed.

  9. The Spallation Neutron Source accelerator system design

    NASA Astrophysics Data System (ADS)

    Henderson, S.; Abraham, W.; Aleksandrov, A.; Allen, C.; Alonso, J.; Anderson, D.; Arenius, D.; Arthur, T.; Assadi, S.; Ayers, J.; Bach, P.; Badea, V.; Battle, R.; Beebe-Wang, J.; Bergmann, B.; Bernardin, J.; Bhatia, T.; Billen, J.; Birke, T.; Bjorklund, E.; Blaskiewicz, M.; Blind, B.; Blokland, W.; Bookwalter, V.; Borovina, D.; Bowling, S.; Bradley, J.; Brantley, C.; Brennan, J.; Brodowski, J.; Brown, S.; Brown, R.; Bruce, D.; Bultman, N.; Cameron, P.; Campisi, I.; Casagrande, F.; Catalan-Lasheras, N.; Champion, M.; Champion, M.; Chen, Z.; Cheng, D.; Cho, Y.; Christensen, K.; Chu, C.; Cleaves, J.; Connolly, R.; Cote, T.; Cousineau, S.; Crandall, K.; Creel, J.; Crofford, M.; Cull, P.; Cutler, R.; Dabney, R.; Dalesio, L.; Daly, E.; Damm, R.; Danilov, V.; Davino, D.; Davis, K.; Dawson, C.; Day, L.; Deibele, C.; Delayen, J.; DeLong, J.; Demello, A.; DeVan, W.; Digennaro, R.; Dixon, K.; Dodson, G.; Doleans, M.; Doolittle, L.; Doss, J.; Drury, M.; Elliot, T.; Ellis, S.; Error, J.; Fazekas, J.; Fedotov, A.; Feng, P.; Fischer, J.; Fox, W.; Fuja, R.; Funk, W.; Galambos, J.; Ganni, V.; Garnett, R.; Geng, X.; Gentzlinger, R.; Giannella, M.; Gibson, P.; Gillis, R.; Gioia, J.; Gordon, J.; Gough, R.; Greer, J.; Gregory, W.; Gribble, R.; Grice, W.; Gurd, D.; Gurd, P.; Guthrie, A.; Hahn, H.; Hardek, T.; Hardekopf, R.; Harrison, J.; Hatfield, D.; He, P.; Hechler, M.; Heistermann, F.; Helus, S.; Hiatt, T.; Hicks, S.; Hill, J.; Hill, J.; Hoff, L.; Hoff, M.; Hogan, J.; Holding, M.; Holik, P.; Holmes, J.; Holtkamp, N.; Hovater, C.; Howell, M.; Hseuh, H.; Huhn, A.; Hunter, T.; Ilg, T.; Jackson, J.; Jain, A.; Jason, A.; Jeon, D.; Johnson, G.; Jones, A.; Joseph, S.; Justice, A.; Kang, Y.; Kasemir, K.; Keller, R.; Kersevan, R.; Kerstiens, D.; Kesselman, M.; Kim, S.; Kneisel, P.; Kravchuk, L.; Kuneli, T.; Kurennoy, S.; Kustom, R.; Kwon, S.; Ladd, P.; Lambiase, R.; Lee, Y. Y.; Leitner, M.; Leung, K.-N.; Lewis, S.; Liaw, C.; Lionberger, C.; Lo, C. C.; Long, C.; Ludewig, H.; Ludvig, J.; Luft, P.; Lynch, M.; Ma, H.; MacGill, R.; Macha, K.; Madre, B.; Mahler, G.; Mahoney, K.; Maines, J.; Mammosser, J.; Mann, T.; Marneris, I.; Marroquin, P.; Martineau, R.; Matsumoto, K.; McCarthy, M.; McChesney, C.; McGahern, W.; McGehee, P.; Meng, W.; Merz, B.; Meyer, R.; Meyer, R.; Miller, B.; Mitchell, R.; Mize, J.; Monroy, M.; Munro, J.; Murdoch, G.; Musson, J.; Nath, S.; Nelson, R.; Nelson, R.; O`Hara, J.; Olsen, D.; Oren, W.; Oshatz, D.; Owens, T.; Pai, C.; Papaphilippou, I.; Patterson, N.; Patterson, J.; Pearson, C.; Pelaia, T.; Pieck, M.; Piller, C.; Plawski, T.; Plum, M.; Pogge, J.; Power, J.; Powers, T.; Preble, J.; Prokop, M.; Pruyn, J.; Purcell, D.; Rank, J.; Raparia, D.; Ratti, A.; Reass, W.; Reece, K.; Rees, D.; Regan, A.; Regis, M.; Reijonen, J.; Rej, D.; Richards, D.; Richied, D.; Rode, C.; Rodriguez, W.; Rodriguez, M.; Rohlev, A.; Rose, C.; Roseberry, T.; Rowton, L.; Roybal, W.; Rust, K.; Salazer, G.; Sandberg, J.; Saunders, J.; Schenkel, T.; Schneider, W.; Schrage, D.; Schubert, J.; Severino, F.; Shafer, R.; Shea, T.; Shishlo, A.; Shoaee, H.; Sibley, C.; Sims, J.; Smee, S.; Smith, J.; Smith, K.; Spitz, R.; Staples, J.; Stein, P.; Stettler, M.; Stirbet, M.; Stockli, M.; Stone, W.; Stout, D.; Stovall, J.; Strelo, W.; Strong, H.; Sundelin, R.; Syversrud, D.; Szajbler, M.; Takeda, H.; Tallerico, P.; Tang, J.; Tanke, E.; Tepikian, S.; Thomae, R.; Thompson, D.; Thomson, D.; Thuot, M.; Treml, C.; Tsoupas, N.; Tuozzolo, J.; Tuzel, W.; Vassioutchenko, A.; Virostek, S.; Wallig, J.; Wanderer, P.; Wang, Y.; Wang, J. G.; Wangler, T.; Warren, D.; Wei, J.; Weiss, D.; Welton, R.; Weng, J.; Weng, W.-T.; Wezensky, M.; White, M.; Whitlatch, T.; Williams, D.; Williams, E.; Wilson, K.; Wiseman, M.; Wood, R.; Wright, P.; Wu, A.; Ybarrolaza, N.; Young, K.; Young, L.; Yourd, R.; Zachoszcz, A.; Zaltsman, A.; Zhang, S.; Zhang, W.; Zhang, Y.; Zhukov, A.

    2014-11-01

    The Spallation Neutron Source (SNS) was designed and constructed by a collaboration of six U.S. Department of Energy national laboratories. The SNS accelerator system consists of a 1 GeV linear accelerator and an accumulator ring providing 1.4 MW of proton beam power in microsecond-long beam pulses to a liquid mercury target for neutron production. The accelerator complex consists of a front-end negative hydrogen-ion injector system, an 87 MeV drift tube linear accelerator, a 186 MeV side-coupled linear accelerator, a 1 GeV superconducting linear accelerator, a 248-m circumference accumulator ring and associated beam transport lines. The accelerator complex is supported by ~100 high-power RF power systems, a 2 K cryogenic plant, ~400 DC and pulsed power supply systems, ~400 beam diagnostic devices and a distributed control system handling ~100,000 I/O signals. The beam dynamics design of the SNS accelerator is presented, as is the engineering design of the major accelerator subsystems.

  10. Characterizing heterogeneous dynamics at hydrated electrode surfaces.

    PubMed

    Willard, Adam P; Limmer, David T; Madden, Paul A; Chandler, David

    2013-05-14

    In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.

  11. Characterizing heterogeneous dynamics at hydrated electrode surfaces

    NASA Astrophysics Data System (ADS)

    Willard, Adam P.; Limmer, David T.; Madden, Paul A.; Chandler, David

    2013-05-01

    In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.

  12. Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics.

    PubMed

    Miao, Yinglong; Nichols, Sara E; McCammon, J Andrew

    2014-04-14

    G-protein coupled receptors (GPCRs) mediate cellular responses to various hormones and neurotransmitters and are important targets for treating a wide spectrum of diseases. They are known to adopt multiple conformational states (e.g., inactive, intermediate and active) during their modulation of various cell signaling pathways. Here, the free energy landscape of GPCRs is explored using accelerated molecular dynamics (aMD) simulations as demonstrated on the M2 muscarinic receptor, a key GPCR that regulates human heart rate and contractile forces of cardiomyocytes. Free energy profiles of important structural motifs that undergo conformational transitions upon GPCR activation and allosteric signaling are analyzed in detail, including the Arg(3.50)-Glu(6.30) ionic lock, the Trp(6.48) toggle switch and the hydrogen interactions between Tyr(5.58)-Tyr(7.53).

  13. Extreme Lagrangian acceleration in confined turbulent flow.

    PubMed

    Kadoch, Benjamin; Bos, Wouter J T; Schneider, Kai

    2008-05-09

    A Lagrangian study of two-dimensional turbulence for two different geometries, a periodic and a confined circular geometry, is presented to investigate the influence of solid boundaries on the Lagrangian dynamics. It is found that the Lagrangian acceleration is even more intermittent in the confined domain than in the periodic domain. The flatness of the Lagrangian acceleration as a function of the radius shows that the influence of the wall on the Lagrangian dynamics becomes negligible in the center of the domain, and it also reveals that the wall is responsible for the increased intermittency. The transition in the Lagrangian statistics between this region, not directly influenced by the walls, and a critical radius which defines a Lagrangian boundary layer is shown to be very sharp with a sudden increase of the acceleration flatness from about 5 to about 20.

  14. Classical-trajectory simulation of accelerating neutral atoms with polarized intense laser pulses

    NASA Astrophysics Data System (ADS)

    Xia, Q. Z.; Fu, L. B.; Liu, J.

    2013-03-01

    In the present paper, we perform the classical trajectory Monte Carlo simulation of the complex dynamics of accelerating neutral atoms with linearly or circularly polarized intense laser pulses. Our simulations involve the ion motion as well as the tunneling ionization and the scattering dynamics of valence electron in the combined Coulomb and electromagnetic fields, for both helium (He) and magnesium (Mg). We show that for He atoms, only linearly polarized lasers can effectively accelerate the atoms, while for Mg atoms, we find that both linearly and circularly polarized lasers can successively accelerate the atoms. The underlying mechanism is discussed and the subcycle dynamics of accelerating trajectories is investigated. We have compared our theoretical results with a recent experiment [Eichmann Nature (London)NATUAS0028-083610.1038/nature08481 461, 1261 (2009)].

  15. Evaluation of enhanced sampling provided by accelerated molecular dynamics with Hamiltonian replica exchange methods.

    PubMed

    Roe, Daniel R; Bergonzo, Christina; Cheatham, Thomas E

    2014-04-03

    Many problems studied via molecular dynamics require accurate estimates of various thermodynamic properties, such as the free energies of different states of a system, which in turn requires well-converged sampling of the ensemble of possible structures. Enhanced sampling techniques are often applied to provide faster convergence than is possible with traditional molecular dynamics simulations. Hamiltonian replica exchange molecular dynamics (H-REMD) is a particularly attractive method, as it allows the incorporation of a variety of enhanced sampling techniques through modifications to the various Hamiltonians. In this work, we study the enhanced sampling of the RNA tetranucleotide r(GACC) provided by H-REMD combined with accelerated molecular dynamics (aMD), where a boosting potential is applied to torsions, and compare this to the enhanced sampling provided by H-REMD in which torsion potential barrier heights are scaled down to lower force constants. We show that H-REMD and multidimensional REMD (M-REMD) combined with aMD does indeed enhance sampling for r(GACC), and that the addition of the temperature dimension in the M-REMD simulations is necessary to efficiently sample rare conformations. Interestingly, we find that the rate of convergence can be improved in a single H-REMD dimension by simply increasing the number of replicas from 8 to 24 without increasing the maximum level of bias. The results also indicate that factors beyond replica spacing, such as round trip times and time spent at each replica, must be considered in order to achieve optimal sampling efficiency.

  16. Evaluation of Enhanced Sampling Provided by Accelerated Molecular Dynamics with Hamiltonian Replica Exchange Methods

    PubMed Central

    2015-01-01

    Many problems studied via molecular dynamics require accurate estimates of various thermodynamic properties, such as the free energies of different states of a system, which in turn requires well-converged sampling of the ensemble of possible structures. Enhanced sampling techniques are often applied to provide faster convergence than is possible with traditional molecular dynamics simulations. Hamiltonian replica exchange molecular dynamics (H-REMD) is a particularly attractive method, as it allows the incorporation of a variety of enhanced sampling techniques through modifications to the various Hamiltonians. In this work, we study the enhanced sampling of the RNA tetranucleotide r(GACC) provided by H-REMD combined with accelerated molecular dynamics (aMD), where a boosting potential is applied to torsions, and compare this to the enhanced sampling provided by H-REMD in which torsion potential barrier heights are scaled down to lower force constants. We show that H-REMD and multidimensional REMD (M-REMD) combined with aMD does indeed enhance sampling for r(GACC), and that the addition of the temperature dimension in the M-REMD simulations is necessary to efficiently sample rare conformations. Interestingly, we find that the rate of convergence can be improved in a single H-REMD dimension by simply increasing the number of replicas from 8 to 24 without increasing the maximum level of bias. The results also indicate that factors beyond replica spacing, such as round trip times and time spent at each replica, must be considered in order to achieve optimal sampling efficiency. PMID:24625009

  17. Dynamics with a Nonstandard Inertia-Acceleration Relation: An Alternative to Dark Matter in Galactic Systems

    NASA Astrophysics Data System (ADS)

    Milgrom, M.

    1994-02-01

    We investigate particle dynamics that is governed by a nonstandard kinetic action of a special form. We are guided by a phenomenological scheme-the modified dynamics (MOND)-that imputes the mass discrepancy, observed in galactic systems, not to the presence of dark matter, but to a departure from Newtonian dynamics below a certain scale of accelerations, a0. The particle's equation of motion in a potential φ is derived from an action, S, of the form S ~ Sk[r(t), a0] - ∫ φ dt. The limit a0 --> 0 corresponds to Newtonian dynamics, and there the kinetic action Sk must take the standard form. In the opposite limit, a0 --> ∞ we require Sk --> 0-and more specifically, for circular orbits Sk ~ a-10-in order to attain the phenomenological success of MOND. Galilei-invariant such theories must be strongly nonlocal. This is a blessing, as such theories need not suffer from the illnesses that are endemic to higher-derivative theories. We comment on the possibility that such a modified law of motion is an effective theory resulting from the elimination of degrees of freedom pertaining to the universe at large (the near equality a0 ≍ cH0 being a trace of that connection). We derive a general virial relation for bounded trajectories. Exact solutions are obtained for circular orbits, which pertain to rotation curves of disk galaxies. We also explore, in passing, theories that depart from the conventional Newtonian dynamics for very low frequencies.

  18. Structural modifications of polymethacrylates: impact on thermal behavior and release characteristics of glassy solid solutions.

    PubMed

    Claeys, Bart; De Coen, Ruben; De Geest, Bruno G; de la Rosa, Victor R; Hoogenboom, Richard; Carleer, Robert; Adriaensens, Peter; Remon, Jean Paul; Vervaet, Chris

    2013-11-01

    Polymethacrylates such as Eudragit® polymers are well established as drug delivery matrix. Here, we synthesize several Eudragit E PO (n-butyl-, dimethylaminoethyl-, methyl-methacrylate-terpolymer) analogues via free radical polymerization. These polymers are processed via hot melt extrusion, followed by injection molding and evaluated as carriers to produce immediate release solid solution tablets. Three chemical modifications increased the glass transition temperature of the polymer: (a) substitution of n-butyl by t-butyl groups, (b) reduction of the dimethylaminoethyl methacrylate (DMAEMA) content, and (c) incorporation of a bulky isobornyl repeating unit. These structural modifications revealed the possibility to increase the mechanical stability of the tablets via altering the polymer Tg without influencing the drug release characteristics and glassy solid solution forming properties. The presence of DMAEMA units proved to be crucial with respect to API/polymer interaction (essential in creating glassy solid solutions) and drug release characteristics. Moreover, these chemical modifications accentuate the need for a more rational design of (methacrylate) polymer matrix excipients for drug formulation via hot melt extrusion and injection molding. Copyright © 2013 Elsevier B.V. All rights reserved.

  19. Electrochemical Detection of Ultratrace (Picomolar) Levels of Hg2+ Using a Silver Nanoparticle-Modified Glassy Carbon Electrode.

    PubMed

    Suherman, Alex L; Ngamchuea, Kamonwad; Tanner, Eden E L; Sokolov, Stanislav V; Holter, Jennifer; Young, Neil P; Compton, Richard G

    2017-07-05

    Ultratrace levels of Hg 2+ have been quantified by undertaking linear sweep voltammetry with a silver nanoparticle-modified glassy carbon electrode (AgNP-GCE) in aqueous solutions containing Hg 2+ . This is achieved by monitoring the change in the silver stripping peak with Hg 2+ concentration resulting from the galvanic displacement of silver by mercury: Ag(np) + 1/2Hg 2+ (aq) → Ag + (aq) + 1/2Hg(l). This facile and reproducible detection method exhibits an excellent linear dynamic range of 100.0 pM to 10.0 nM Hg 2+ concentration with R 2 = 0.982. The limit of detection (LoD) based on 3σ is 28 pM Hg 2+ , while the lowest detectable level for quantification purposes is 100.0 pM. This method is appropriate for routine environmental monitoring and drinking water quality assessment since the guideline value set by the US Environmental Protection Agency (EPA) for inorganic mercury in drinking water is 0.002 mg L -1 (10 nM).

  20. Glassy and Metastable Crystalline BaTi2O5 by Containerless Processing

    NASA Astrophysics Data System (ADS)

    Yoda, Shinichi; Kentei Yu, Yu; Kumar, Vijaya; Kameko, Masashi

    Many efforts have been devoted to forming bulk glass from the melt of ferroelectric crystalline materials without adding any network-forming oxides such as SiO2 due to the potential for producing transparent glass ceramics with high dielectric constant and enhanced piezoelectric, pyroelectric and electro-optic use. The containerless processing is an attractive synthesis tech-nique as it can prevent melt contamination, minimize heterogeneous nucleation, and allow melt to achieve deep undercooling for forming metastable and glassy materials. We have fabricated a new ferroelectric materiel BaTi2 O5 [1] as bulk glass from melt by us-ing containerless processing and studied the phase relationship between microstructure and ferroelectric properties of BaTi2 O5 [2]. The structures of glassy and metastable crystalline BaTi2 O5 fabricated by the containerless pro-cessing were comprehensively investigated by combined X-ray and neutron diffractions, XANES analyses and computer simulations [3]. The 3-dimensional atomic structure of glassy BaTi2 O5 (g-BaTi2 O5 ), simulated by Reverse Monte Carlo (RMC) modelling on diffraction data, shows that extremely distorted TiO5 polyhedra interconnected with both corner-and edge-shared oxy-gen, formed a higher packing density structure than that of conventional silicate glass linked with only corner-sharing of SiO4 polyhedra. In addition, XANES measurement reveales that five-coordinated TiO5 polyhedra were formable in the crystallized metastable a-and b-BaTi2 O5 phases. The structure of metastable b-BaTi2 O5 was solved by ab initio calculation, and refined by Rietveld refinement as group Pnma with unit lattices a = 10.23784 ˚, b = 3.92715 ˚, c A A = 10.92757 A ˚. Our results show that the glass-forming ability enhanced by containerless pro-cessing, not by `strong glass former', fabricated new bulk oxide glasses with peculiar structures and properties. The intermediate-range structure of g-BaTi2 O5 and the crystalline structure of

  1. Effects of Xylem-Sap Composition on Glassy-Winged Sharpshooter (Hemiptera: Cicadellidae) Egg Maturation on High- and Low-Quality Host Plants.

    PubMed

    Sisterson, Mark S; Wallis, Christopher M; Stenger, Drake C

    2017-04-01

    Glassy-winged sharpshooters must feed as adults to produce mature eggs. Cowpea and sunflower are both readily accepted by the glassy-winged sharpshooter for feeding, but egg production on sunflower was reported to be lower than egg production on cowpea. To better understand the role of adult diet in egg production, effects of xylem-sap chemistry on glassy-winged sharpshooter egg maturation was compared for females confined to cowpea and sunflower. Females confined to cowpea consumed more xylem-sap than females held on sunflower. In response, females held on cowpea produced more eggs, had heavier bodies, and greater lipid content than females held on sunflower. Analysis of cowpea and sunflower xylem-sap found that 17 of 19 amino acids were more concentrated in cowpea xylem-sap than in sunflower xylem-sap. Thus, decreased consumption of sunflower xylem-sap was likely owing to perceived lower quality, with decreased egg production owing to a combination of decreased feeding and lower return per unit volume of xylem-sap consumed. Examination of pairwise correlation coefficients among amino acids indicated that concentrations of several amino acids within a plant species were correlated. Principal component analyses identified latent variables describing amino acid composition of xylem-sap. For females held on cowpea, egg maturation was affected by test date, volume of excreta produced, and principal components describing amino acid composition of xylem-sap. Principal component analyses aided in identifying amino acids that were positively or negatively associated with egg production, although determining causality with respect to key nutritional requirements for glassy-winged sharpshooter egg production will require additional testing. Published by Oxford University Press on behalf of Entomological Society of America 2017. This work is written by US Government employees and is in the public domain in the US.

  2. Evaluation of a method to quantify glassy-winged sharpshooter (Hemiptera: Cicadellidae) egg maturation during a feeding assay

    USDA-ARS?s Scientific Manuscript database

    Methods to improve an assay relating adult feeding to egg maturation by the glassy-winged sharpshooter (Hemiptera: Cicadellidae) were evaluated. The assay consisted of confining adult females to cowpea stems in parafilm enclosures and quantifying adult feeding and egg maturation. Adult feeding was...

  3. Beamlets from stochastic acceleration

    NASA Astrophysics Data System (ADS)

    Perri, Silvia; Carbone, Vincenzo

    2008-09-01

    We investigate the dynamics of a realization of the stochastic Fermi acceleration mechanism. The model consists of test particles moving between two oscillating magnetic clouds and differs from the usual Fermi-Ulam model in two ways. (i) Particles can penetrate inside clouds before being reflected. (ii) Particles can radiate a fraction of their energy during the process. Since the Fermi mechanism is at work, particles are stochastically accelerated, even in the presence of the radiated energy. Furthermore, due to a kind of resonance between particles and oscillating clouds, the probability density function of particles is strongly modified, thus generating beams of accelerated particles rather than a translation of the whole distribution function to higher energy. This simple mechanism could account for the presence of beamlets in some space plasma physics situations.

  4. Generating relevant kinetic Monte Carlo catalogs using temperature accelerated dynamics with control over the accuracy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chatterjee, Abhijit; Voter, Arthur

    2009-01-01

    We develop a variation of the temperature accelerated dynamics (TAD) method, called the p-TAD method, that efficiently generates an on-the-fly kinetic Monte Carlo (KMC) process catalog with control over the accuracy of the catalog. It is assumed that transition state theory is valid. The p-TAD method guarantees that processes relevant at the timescales of interest to the simulation are present in the catalog with a chosen confidence. A confidence measure associated with the process catalog is derived. The dynamics is then studied using the process catalog with the KMC method. Effective accuracy of a p-TAD calculation is derived when amore » KMC catalog is reused for conditions different from those the catalog was originally generated for. Different KMC catalog generation strategies that exploit the features of the p-TAD method and ensure higher accuracy and/or computational efficiency are presented. The accuracy and the computational requirements of the p-TAD method are assessed. Comparisons to the original TAD method are made. As an example, we study dynamics in sub-monolayer Ag/Cu(110) at the time scale of seconds using the p-TAD method. It is demonstrated that the p-TAD method overcomes several challenges plaguing the conventional KMC method.« less

  5. Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.

    PubMed

    Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew

    2014-07-08

    Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20 k B T) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2-3 k B T). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼ k B T, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting "PyReweighting" is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/.

  6. Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

    PubMed Central

    2015-01-01

    Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2–3kBT). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼kBT, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting “PyReweighting” is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/. PMID:25061441

  7. Dynamics of highly polydisperse colloidal suspensions as a model system for bacterial cytoplasm.

    PubMed

    Hwang, Jiye; Kim, Jeongmin; Sung, Bong June

    2016-08-01

    There are various kinds of macromolecules in bacterial cell cytoplasm. The size polydispersity of the macromolecules is so significant that the crystallization and the phase separation could be suppressed, thus stabilizing the liquid state of bacterial cytoplasm. On the other hand, recent experiments suggested that the macromolecules in bacterial cytoplasm should exhibit glassy dynamics, which should be also affected significantly by the size polydispersity of the macromolecules. In this work, we investigate the anomalous and slow dynamics of highly polydisperse colloidal suspensions, of which size distribution is chosen to mimic Escherichia coli cytoplasm. We find from our Langevin dynamics simulations that the diffusion coefficient (D_{tot}) and the displacement distribution functions (P(r,t)) averaged over all colloids of different sizes do not show anomalous and glassy dynamic behaviors until the system volume fraction ϕ is increased up to 0.82. This indicates that the intrinsic polydispersity of bacterial cytoplasm should suppress the glass transition and help maintain the liquid state of the cytoplasm. On the other hand, colloids of each kind show totally different dynamic behaviors depending on their size. The dynamics of colloids of different size becomes non-Gaussian at a different range of ϕ, which suggests that a multistep glass transition should occur. The largest colloids undergo the glass transition at ϕ=0.65, while the glass transition does not occur for smaller colloids in our simulations even at the highest value of ϕ. We also investigate the distribution (P(θ,t)) of the relative angles of displacement for macromolecules and find that macromolecules undergo directionally correlated motions in a sufficiently dense system.

  8. Dynamics of highly polydisperse colloidal suspensions as a model system for bacterial cytoplasm

    NASA Astrophysics Data System (ADS)

    Hwang, Jiye; Kim, Jeongmin; Sung, Bong June

    2016-08-01

    There are various kinds of macromolecules in bacterial cell cytoplasm. The size polydispersity of the macromolecules is so significant that the crystallization and the phase separation could be suppressed, thus stabilizing the liquid state of bacterial cytoplasm. On the other hand, recent experiments suggested that the macromolecules in bacterial cytoplasm should exhibit glassy dynamics, which should be also affected significantly by the size polydispersity of the macromolecules. In this work, we investigate the anomalous and slow dynamics of highly polydisperse colloidal suspensions, of which size distribution is chosen to mimic Escherichia coli cytoplasm. We find from our Langevin dynamics simulations that the diffusion coefficient (Dtot) and the displacement distribution functions (P (r ,t ) ) averaged over all colloids of different sizes do not show anomalous and glassy dynamic behaviors until the system volume fraction ϕ is increased up to 0.82. This indicates that the intrinsic polydispersity of bacterial cytoplasm should suppress the glass transition and help maintain the liquid state of the cytoplasm. On the other hand, colloids of each kind show totally different dynamic behaviors depending on their size. The dynamics of colloids of different size becomes non-Gaussian at a different range of ϕ , which suggests that a multistep glass transition should occur. The largest colloids undergo the glass transition at ϕ =0.65 , while the glass transition does not occur for smaller colloids in our simulations even at the highest value of ϕ . We also investigate the distribution (P (θ ,t ) ) of the relative angles of displacement for macromolecules and find that macromolecules undergo directionally correlated motions in a sufficiently dense system.

  9. Experimental characterization and modeling of isothermal and nonisothermal physical aging in glassy polymer films

    NASA Astrophysics Data System (ADS)

    Guo, Yunlong

    This dissertation focuses on nonisothermal physical aging of polymers from both experimental and theoretical aspects. The study concentrates on pure polymers rather than fiber-reinforced composites; this step removes several complicating factors to simplify the study. It is anticipated that the findings of this work can then be applied to composite materials applications. The physical aging tests in this work are performed using a dynamic mechanical analyzer (DMA). The viscoelastic response of glassy polymers under various loading and thermal histories are observed as stress-strain data at a series of time points. The first stage of the experimental work involves the characterization of the isothermal physical aging behavior of two advanced thermoplastics. The second stage conducts tests on the same materials with varying thermal histories and with long-term test duration. This forms the basis to assess and modify a nonisothermal physical aging model (KAHR-ate model). Based on the experimental findings, the KAHR-ate model has been revised by new correlations between aging shift factors and volume response; this revised model performed well in predicting the nonisothermal physical aging behavior of glassy polymers. In the work on isothermal physical aging, short-term creep and stress relaxation tests were performed at several temperatures within 15-35°C below the glass transition temperature (Tg) at various aging times, using the short-term test method established by Struik. Stress and strain levels were such that the materials remained in the linear viscoelastic regime. These curves were then shifted together to determine momentary master curves and shift rates. In order to validate the obtained isothermal physical aging behavior, the results of creep and stress relaxation testing were compared and shown to be consistent with one another using appropriate interconversion of the viscoelastic material functions. Time-temperature superposition of the master curves

  10. Dynamics of electron injection in a laser-wakefield accelerator

    NASA Astrophysics Data System (ADS)

    Xu, J.; Buck, A.; Chou, S.-W.; Schmid, K.; Shen, B.; Tajima, T.; Kaluza, M. C.; Veisz, L.

    2017-08-01

    The detailed temporal evolution of the laser-wakefield acceleration process with controlled injection, producing reproducible high-quality electron bunches, has been investigated. The localized injection of electrons into the wakefield has been realized in a simple way—called shock-front injection—utilizing a sharp drop in plasma density. Both experimental and numerical results reveal the electron injection and acceleration process as well as the electron bunch's temporal properties. The possibility to visualize the plasma wave gives invaluable spatially resolved information about the local background electron density, which in turn allows for an efficient suppression of electron self-injection before the controlled process of injection at the sharp density jump. Upper limits for the electron bunch duration of 6.6 fs FWHM, or 2.8 fs (r.m.s.) were found. These results indicate that shock-front injection not only provides stable and tunable, but also few-femtosecond short electron pulses for applications such as ultrashort radiation sources, time-resolved electron diffraction or for the seeding of further acceleration stages.

  11. In-Vivo Characterization of Glassy Carbon Micro-Electrode Arrays for Neural Applications and Histological Analysis of the Brain Tissue

    NASA Astrophysics Data System (ADS)

    Vomero, Maria

    The aim of this work is to fabricate and characterize glassy carbon Microelectrode Arrays (MEAs) for sensing and stimulating neural activity, and conduct histological analysis of the brain tissue after the implant to determine long-term performance. Neural applications often require robust electrical and electrochemical response over a long period of time, and for those applications we propose to replace the commonly used noble metals like platinum, gold and iridium with glassy carbon. We submit that such material has the potential to improve the performances of traditional neural prostheses, thanks to better charge transfer capabilities and higher electrochemical stability. Great interest and attention is given in this work, in particular, to the investigation of tissue response after several weeks of implants in rodents' brain motor cortex and the associated materials degradation. As part of this work, a new set of devices for Electrocorticography (ECoG) has been designed and fabricated to improve durability and quality of the previous generation of devices, designed and manufactured by the same research group in 2014. In-vivo long-term impedance measurements and brain activity recordings were performed to test the functionality of the neural devices. In-vitro electrical characterization of the carbon electrodes, as well as the study of the adhesion mechanisms between glassy carbon and different substrates is also part of the research described in this book.

  12. Activity statistics in a colloidal glass former: Experimental evidence for a dynamical transition

    NASA Astrophysics Data System (ADS)

    Abou, Bérengère; Colin, Rémy; Lecomte, Vivien; Pitard, Estelle; van Wijland, Frédéric

    2018-04-01

    In a dense colloidal suspension at a volume fraction below the glass transition, we follow the trajectories of an assembly of tracers over a large time window. We define a local activity, which quantifies the local tendency of the system to rearrange. We determine the statistics of the time integrated activity, and we argue that it develops a low activity tail that comes together with the onset of glassy-like behavior and heterogeneous dynamics. These rare events may be interpreted as the reflection of an underlying dynamic phase transition.

  13. Advanced Computing Tools and Models for Accelerator Physics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ryne, Robert; Ryne, Robert D.

    2008-06-11

    This paper is based on a transcript of my EPAC'08 presentation on advanced computing tools for accelerator physics. Following an introduction I present several examples, provide a history of the development of beam dynamics capabilities, and conclude with thoughts on the future of large scale computing in accelerator physics.

  14. The complex nature of storm-time ion dynamics: Transport and local acceleration

    DOE PAGES

    Denton, M. H.; Reeves, G. D.; Thomsen, M. F.; ...

    2016-09-29

    Data from the Van Allen Probes Helium, Oxygen, Proton, and Electron (HOPE) spectrometers reveal hitherto unresolved spatial structure and dynamics in ion populations. Complex regions of O + dominance, at energies from a few eV to >10 keV, are observed throughout the magnetosphere. Isolated regions on the dayside that are rich in energetic O + might easily be interpreted as strong energization of ionospheric plasma. In this paper, we demonstrate, however, that both the energy spectrum and the limited magnetic local time extent of these features can be explained by energy-dependent drift of particles injected on the nightside 24 hmore » earlier. Particle tracing simulations show that the energetic O + can originate in the magnetotail, not in the ionosphere. Finally, enhanced wave activity is colocated with the heavy ion-rich plasma, and we further conclude that the waves were not a source of free energy for accelerating ionospheric plasma but rather the consequence of the arrival of substorm-injected plasma.« less

  15. Synchronous acceleration with tapered dielectric-lined waveguides

    NASA Astrophysics Data System (ADS)

    Lemery, F.; Floettmann, K.; Piot, P.; Kärtner, F. X.; Aßmann, R.

    2018-05-01

    We present a general concept to accelerate nonrelativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program astra and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100 MV /m . Numerical simulations indicate that a ˜200 -keV electron beam can be accelerated to an energy of ˜10 MeV over ˜10 cm with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.

  16. Retardation of Bulk Water Dynamics by Disaccharide Osmolytes

    NASA Astrophysics Data System (ADS)

    Shukla, Nimesh; Chen, Lee; Pomarico, Enrico; Chergui, Majed; Othon, Christina

    Bioprotective nature of disaccharides is hypothesized to derive from the modification of the hydrogen bonding network of water which protects biomolecules through lowered water activity at the protein interface. Using ultrafast fluorescence spectroscopy, we measured the relaxation of bulk water dynamics around the induced dipole moment of two fluorescent probes (Lucifer Yellow Ethylenediamine and Tryptophan). Our results indicate a reduction in bulk water reorganization rate of approximately 30%. We observe this retardation in the low concentration regime measured at 0.1 and 0.25 M, far below the onset of glassy dynamics. This water structuring should be significant in crowded biological systems, contributing to a global change in protein energy landscape, resulting in a significant enhancement of protein stability under environmental stress. We observed similar dynamic reduction for two disaccharide osmolytes, sucrose and trehalose, with trehalose being the more effective in reducing solvation dynamics.

  17. Considering low-rank, sparse and gas-inflow effects constraints for accelerated pulmonary dynamic hyperpolarized 129Xe MRI

    NASA Astrophysics Data System (ADS)

    Xiao, Sa; Deng, He; Duan, Caohui; Xie, Junshuai; Zhang, Huiting; Sun, Xianping; Ye, Chaohui; Zhou, Xin

    2018-05-01

    Dynamic hyperpolarized (HP) 129Xe MRI is able to visualize the process of lung ventilation, which potentially provides unique information about lung physiology and pathophysiology. However, the longitudinal magnetization of HP 129Xe is nonrenewable, making it difficult to achieve high image quality while maintaining high temporal-spatial resolution in the pulmonary dynamic MRI. In this paper, we propose a new accelerated dynamic HP 129Xe MRI scheme incorporating the low-rank, sparse and gas-inflow effects (L + S + G) constraints. According to the gas-inflow effects of HP gas during the lung inspiratory process, a variable-flip-angle (VFA) strategy is designed to compensate for the rapid attenuation of the magnetization. After undersampling k-space data, an effective reconstruction algorithm considering the low-rank, sparse and gas-inflow effects constraints is developed to reconstruct dynamic MR images. In this way, the temporal and spatial resolution of dynamic MR images is improved and the artifacts are lessened. Simulation and in vivo experiments implemented on the phantom and healthy volunteers demonstrate that the proposed method is not only feasible and effective to compensate for the decay of the magnetization, but also has a significant improvement compared with the conventional reconstruction algorithms (P-values are less than 0.05). This confirms the superior performance of the proposed designs and their ability to maintain high quality and temporal-spatial resolution.

  18. Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers.

    PubMed

    Zhang, Kai; Meng, Dong; Müller-Plathe, Florian; Kumar, Sanat K

    2018-01-17

    Membrane separations of gas mixtures strive to maximize the permeability of a desired species while keeping out undesired ones. Permeability vs. selectivity data from many polymer membranes for a given gas pair with diameters d A and d B are typically collected in a "Robeson plot"', and are bound from above by a line with a slope λ = (d B /d A ) 2 - 1. A microscopic understanding of this relationship, especially λ, is still missing. We perform molecular dynamics simulations of penetrant diffusion using three different coarse-grained polymer models over a wide range of penetrant sizes, temperatures, and monomer densities. The empirically relevant λ = (d B /d A ) 2 - 1 is only found for polymers that are either supercooled liquids with caged segmental dynamics or glasses and when the penetrant size is approximately half the Kuhn length of the chains, for which the penetrant diffusion is an activated process.

  19. A Highly Sensitive Oligonucleotide Hybridization Assay for Klebsiella pneumoniae Carbapenemase with the Probes on a Gold Nanoparticles Modified Glassy Carbon Electrode.

    PubMed

    Pan, Hong-zhi; Yu, Hong- Wei; Wang, Na; Zhang, Ze; Wan, Guang-Cai; Liu, Hao; Guan, Xue; Chang, Dong

    2015-01-01

    To develop a new electrochemical DNA biosensor for determination of Klebsiella pneumoniae carbapenemase, a highly sensitive and selective electrochemical biosensor for DNA detection was constructed based on a glassy carbon electrode (GCE) modified with gold nanoparticles (Au-nano). The Au-nano/GCE was characterized by scanning electromicroscopy, cyclic voltammetry, and electrochemical impedance spectroscopy. The hybridization detection was measured by differential pulse voltammetry using methylene blue as the hybridization indicator. The dynamic range of detection of the sensor for the target DNA sequences was from 1 × 10(-11) to 1 × 10(-8) M, with an LOD of 1 × 10(-12) M. The DNA biosensor had excellent specificity for distinguishing complementary DNA sequence in the presence of non-complementary and mismatched DNA sequence. The Au-nano/GCE showed significant improvement in electrochemical characteristics, and this biosensor was successfully applied for determination of K. pneumoniae.

  20. The chaotic dynamical aperture

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, S.Y.; Tepikian, S.

    1985-10-01

    Nonlinear magnetic forces become more important for particles in the modern large accelerators. These nonlinear elements are introduced either intentionally to control beam dynamics or by uncontrollable random errors. Equations of motion in the nonlinear Hamiltonian are usually non-integrable. Because of the nonlinear part of the Hamiltonian, the tune diagram of accelerators is a jungle. Nonlinear magnet multipoles are important in keeping the accelerator operation point in the safe quarter of the hostile jungle of resonant tunes. Indeed, all the modern accelerator design have taken advantages of nonlinear mechanics. On the other hand, the effect of the uncontrollable random multipolesmore » should be evaluated carefully. A powerful method of studying the effect of these nonlinear multipoles is using a particle tracking calculation, where a group of test particles are tracing through these magnetic multipoles in the accelerator hundreds to millions of turns in order to test the dynamical aperture of the machine. These methods are extremely useful in the design of a large accelerator such as SSC, LEP, HERA and RHIC. These calculations unfortunately take tremendous amount of computing time. In this paper, we try to apply the existing method in the nonlinear dynamics to study the possible alternative solution. When the Hamiltonian motion becomes chaotic, the tune of the machine becomes undefined. The aperture related to the chaotic orbit can be identified as chaotic dynamical aperture. We review the method of determining chaotic orbit and apply the method to nonlinear problems in accelerator physics. We then discuss the scaling properties and effect of random sextupoles.« less

  1. Structural self-assembly and avalanchelike dynamics in locally adaptive networks

    NASA Astrophysics Data System (ADS)

    Gräwer, Johannes; Modes, Carl D.; Magnasco, Marcelo O.; Katifori, Eleni

    2015-07-01

    Transport networks play a key role across four realms of eukaryotic life: slime molds, fungi, plants, and animals. In addition to the developmental algorithms that build them, many also employ adaptive strategies to respond to stimuli, damage, and other environmental changes. We model these adapting network architectures using a generic dynamical system on weighted graphs and find in simulation that these networks ultimately develop a hierarchical organization of the final weighted architecture accompanied by the formation of a system-spanning backbone. In addition, we find that the long term equilibration dynamics exhibit behavior reminiscent of glassy systems characterized by long periods of slow changes punctuated by bursts of reorganization events.

  2. In situ AFM investigation of slow crack propagation mechanisms in a glassy polymer

    NASA Astrophysics Data System (ADS)

    George, M.; Nziakou, Y.; Goerke, S.; Genix, A.-C.; Bresson, B.; Roux, S.; Delacroix, H.; Halary, J.-L.; Ciccotti, M.

    2018-03-01

    A novel experimental technique based on in situ AFM monitoring of the mechanisms of damage and the strain fields associated to the slow steady-state propagation of a fracture in glassy polymers is presented. This micron-scale investigation is complemented by optical measurements of the sample deformation up to the millimetric macroscopic scale of the sample in order to assess the proper crack driving conditions. These multi-scale observations provide important insights towards the modeling of the fracture toughness of glassy polymers and its relationship with the macromolecular structure and non-linear rheological properties. This novel technique is first tested on a standard PMMA thermoplastic in order to both evaluate its performance and the richness of this new kind of observations. Although the fracture propagation in PMMA is well known to proceed through crazing in the bulk of the samples, our observations provide a clear description and quantitative evaluation of a change of fracture mechanism towards shear yielding fracture accompanied by local necking close to the free surface of the sample, which can be explained by the local change of stress triaxiality. Moreover, this primary surface necking mechanism is shown to be accompanied by a network of secondary grooves that can be related to surface crazes propagating towards the interior of the sample. This overall scenario is validated by post-mortem fractographic investigations by scanning electron microscopy.

  3. Particle Dynamics in Linear Resonance Accelerators,

    DTIC Science & Technology

    1982-11-08

    function, which describes the defocusing action of accelerating field eS ’ dE1 Q. (,) _ as, -. .(). (2.57) Before passing to the analysis of equations (2.53...no focusing fields; therefore, according to expressions (2.55), (2.57), DOC - 82105202 PAGE|I eS dE, Q (T) 2 0y- * -N (T). Let us replace derivative of...d2.vS OU Y,-- 1 + Q X (T) X + g0- - -j = 0; d2u _ 2_d_a~g , eS ’ aU’ Let us assume that there is such-stationary distribution of phase density

  4. Rail accelerator technology and applications

    NASA Technical Reports Server (NTRS)

    Zana, L. M.; Kerslake, W. R.

    1985-01-01

    Rail accelerators offer a viable means of launching ton-size payloads from the Earth's surface to space. The results of two mission studies which indicate that an Earth-to-Space Rail Launcher (ESRL) system is not only technically feasible but also economically beneficial, particularly when large amounts of bulk cago are to be delivered to space are given. An in-house experimental program at the Lewis Research Center (LeRC) was conducted in parallel with the mission studies with the objective of examining technical feasibility issues. A 1 m long - 12.5 by 12.5 mm bore rail accelerator as designed with clear polycarbonate sidewalls to visually observe the plasma armature acceleration. The general character of plasma/projectile dynamics is described for a typical test firing.

  5. Determining the critical relative humidity at which the glassy to rubbery transition occurs in polydextrose using an automatic water vapor sorption instrument.

    PubMed

    Yuan, Xiaoda; Carter, Brady P; Schmidt, Shelly J

    2011-01-01

    Similar to an increase in temperature at constant moisture content, water vapor sorption by an amorphous glassy material at constant temperature causes the material to transition into the rubbery state. However, comparatively little research has investigated the measurement of the critical relative humidity (RHc) at which the glass transition occurs at constant temperature. Thus, the central objective of this study was to investigate the relationship between the glass transition temperature (Tg), determined using thermal methods, and the RHc obtained using an automatic water vapor sorption instrument. Dynamic dewpoint isotherms were obtained for amorphous polydextrose from 15 to 40 °C. RHc was determined using an optimized 2nd-derivative method; however, 2 simpler RHc determination methods were also tested as a secondary objective. No statistical difference was found between the 3 RHc methods. Differential scanning calorimetry (DSC) Tg values were determined using polydextrose equilibrated from 11.3% to 57.6% RH. Both standard DSC and modulated DSC (MDSC) methods were employed, since some of the polydextrose thermograms exhibited a physical aging peak. Thus, a tertiary objective was to compare Tg values obtained using 3 different methods (DSC first scan, DSC rescan, and MDSC), to determine which method(s) yielded the most accurate Tg values. In general, onset and midpoint DSC first scan and MDSC Tg values were similar, whereas onset and midpoint DSC rescan values were different. State diagrams of RHc and experimental temperature and Tg and %RH were compared. These state diagrams, though obtained via very different methods, showed relatively good agreement, confirming our hypothesis that water vapor sorption isotherms can be used to directly detect the glassy to rubbery transition. Practical Application: The food polymer science (FPS) approach, pioneered by Slade and Levine, is being successfully applied in the food industry for understanding, improving, and

  6. The dynamics of current carriers in standing Alfvén waves: Parallel electric fields in the auroral acceleration region

    NASA Astrophysics Data System (ADS)

    Wright, Andrew N.; Allan, W.; Ruderman, Michael S.; Elphic, R. C.

    2002-07-01

    The acceleration of current carriers in an Alfvén wave current system is considered. The model incorporates a dipole magnetic field geometry, and we present an analytical solution of the two-fluid equations by successive approximations. The leading solution corresponds to the familiar single-fluid toroidal oscillations. The next order describes the nonlinear dynamics of electrons responsible for carrying a few μAm-2 field aligned current into the ionosphere. The solution shows how most of the electron acceleration in the magnetosphere occurs within 1 RE of the ionosphere, and that a parallel electric field of the order of 1 mVm-1 is responsible for energising the electrons to 1 keV. The limitations of the electron fluid approximation are considered, and a qualitative solution including electron beams and a modified E∥ is developed in accord with observations. We find that the electron acceleration can be nonlinear, (ve∥∇∥)ve∥ > ωve∥, as a result of our nonuniform equilibrium field geometry even when ve∥ is less than the Alfvén speed. Our calculation also elucidates the processes through which E∥ is generated and supported.

  7. Fisher information of accelerated two-qubit systems

    NASA Astrophysics Data System (ADS)

    Metwally, N.

    2018-02-01

    In this paper, Fisher information for an accelerated system initially prepared in the X-state is discussed. An analytical solution, which consists of three parts: classical, the average over all pure states and a mixture of pure states, is derived for the general state and for Werner state. It is shown that the Unruh acceleration has a depleting effect on the Fisher information. This depletion depends on the degree of entanglement of the initial state settings. For the X-state, for some intervals of Unruh acceleration, the Fisher information remains constant, irrespective to the Unruh acceleration. In general, the possibility of estimating the state’s parameters decreases as the acceleration increases. However, the precision of estimation can be maximized for certain values of the Unruh acceleration. We also investigate the contribution of the different parts of the Fisher information on the dynamics of the total Fisher information.

  8. Structural and surface changes in glassy carbon due to strontium implantation and heat treatment

    NASA Astrophysics Data System (ADS)

    Odutemowo, O. S.; Malherbe, J. B.; Prinsloo, L. C.; Njoroge, E. G.; Erasmus, R.; Wendler, E.; Undisz, A.; Rettenmayr, M.

    2018-01-01

    There are still questions around the microstructure of glassy carbon (GC), like the observation of the micropores. These were proposed to explain the low density of GC. This paper explains the effect of ion bombardment (200 keV Sr+, 1 × 1016 Sr+/cm2 at RT) on the microstructure of GC. TEM and AFM show that micropores in pristine GC are destroyed leading to densification of GC from 1.42 g/cm3 to 2.03 g/cm3. The amorphisation of glassy carbon was also not complete with graphitic strands embedded within the GC. These were relatively few, as Raman analysis showed that the Sr implantation resulted in a typical amorphous Raman spectrum. Annealing of the sample at 900 °C only resulted in a slight recovery of the GC structure. AFM and SEM analysis showed that the surface of the sample became rougher after Sr implantation. The roughness increased after the sample was annealed at 600 °C due to segregation of Sr towards the surface of the GC. SEM measurements of a sample with both implanted and un-implanted edges after annealing at 900 °C, showed that the high temperature heat treatment did not affect the surface topography of un-irradiated GC.

  9. Mediatorless solar energy conversion by covalently bonded thylakoid monolayer on the glassy carbon electrode.

    PubMed

    Lee, Jinhwan; Im, Jaekyun; Kim, Sunghyun

    2016-04-01

    Light reactions of photosynthesis that take place in thylakoid membranes found in plants or cyanobacteria are among the most effective ways of utilizing light. Unlike most researches that use photosystem I or photosystem II as conversion units for converting light to electricity, we have developed a simple method in which the thylakoid monolayer was covalently immobilized on the glassy carbon electrode surface. The activity of isolated thylakoid membrane was confirmed by measuring evolving oxygen under illumination. Glassy carbon surfaces were first modified with partial or full monolayers of carboxyphenyl groups by reductive C-C coupling using 4-aminobenzoic acid and aniline and then thylakoid membrane was bioconjugated through the peptide bond between amine residues of thylakoid and carboxyl groups on the surface. Surface properties of modified surfaces were characterized by cyclic voltammetry, contact angle measurements, and electrochemical impedance spectroscopy. Photocurrent of 230 nA cm(-2) was observed when the thylakoid monolayer was formed on the mixed monolayer of 4-carboxylpheny and benzene at applied potential of 0.4V vs. Ag/AgCl. A small photocurrent resulted when the 4-carboxyphenyl full monolayer was used. This work shows the possibility of solar energy conversion by directly employing the whole thylakoid membrane through simple surface modification. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Temperature and frequency response of conductivity in Ag2S doped chalcogenide glassy semiconductor

    NASA Astrophysics Data System (ADS)

    Ojha, Swarupa; Das, Anindya Sundar; Roy, Madhab; Bhattacharya, Sanjib

    2018-06-01

    The electric conductivity of chalcogenide glassy semiconductor xAg2S-(1-x)(0.5S-0.5Te) has been presented here as a function of temperature and frequency. Formation of different nanocrystallites has been confirmed from X-ray diffraction study. It is also noteworthy that average size of nanocrystallites decreases with the increase of dislocation density. Dc conductivity data have been interpreted using Mott's model and Greaves's model in low and high temperature regions respectively. Ac conductivity above the room temperature has been analyzed using Meyer-Neldel (MN) conduction rule. It is interestingly noted that Correlated Barrier Hopping (CBH) model is the most appropriate conduction mechanism for x = 0.35, where pairs of charge carrier are considered to hop over the potential barrier between the sites via thermal activation. To interpret experimental data for x = 0.45, modified non-overlapping small polaron tunnelling (NSPT) model is supposed to be appropriate model due to tunnelling through grain boundary. The conductivity spectra at various temperatures have been analyzed using Almond-West Formalism (power law model). Scaling of conductivity spectra reveals that electrical relaxation process of charge carriers (polaron) is temperature independent but depends upon the composition of the present chalcogenide glassy system.

  11. Dynamics of glass-forming di-n-butyl phthalate as studied by NMR.

    PubMed

    Szcześniak, E; Głowinkowski, S; Suchański, W; Jurga, S

    1997-04-01

    Spin-lattice relaxation times T1 and nuclear Overhauser effect (NOE) enhancement factors for the individual ring carbons in di-n-butyl phthalate (DBF) show that the reorientational correlation function corresponding to the global dynamics in supercooled liquid can be described by a Davidson-Cole distribution. Measurements of proton spin-lattice relaxation times T1 and T1p, as well as 1H NMR spectra at temperatures below the glass transition temperature, Tg, reveal that the same distribution holds also for description of local dynamics in glassy DBF. The activation parameters of the motions detected are derived.

  12. Electrochemical behavior of an antiviral drug acyclovir at fullerene-C(60)-modified glassy carbon electrode.

    PubMed

    Shetti, Nagaraj P; Malode, Shweta J; Nandibewoor, Sharanappa T

    2012-12-01

    Electrochemical oxidation of acyclovir at fullerene-C(60)-modified glassy carbon electrode has been investigated using cyclic and differential pulse voltammetry. In pH 7.4 phosphate buffer, acyclovir showed an irreversible oxidation peak at about 0.96V. The cyclic voltammetric results showed that fullerene-C(60)-modified glassy carbon electrode can remarkably enhance electrocatalytic activity towards the oxidation of acyclovir. The electrocatalytic behavior was further exploited as a sensitive detection scheme for the acyclovir determination by differential pulse voltammetry. Effects of anodic peak potential (E(p)/V), anodic peak current (I(p)/μA) and heterogeneous rate constant (k(0)) have been discussed. Under optimized conditions, the concentration range and detection limit were 9.0×10(-8) to 6.0×10(-6)M and 1.48×10(-8)M, respectively. The proposed method was applied to acyclovir determination in pharmaceutical samples and human biological fluids such as urine and blood plasma as a real sample. This method can also be employed in quality control and routine determination of drugs in pharmaceutical formulations. Copyright © 2012 Elsevier B.V. All rights reserved.

  13. Novel Heating-Induced Reversion during Crystallization of Al-based Glassy Alloys

    NASA Astrophysics Data System (ADS)

    Han, F. F.; Inoue, A.; Han, Y.; Kong, F. L.; Zhu, S. L.; Shalaan, E.; Al-Marzouki, F.; Greer, A. L.

    2017-04-01

    Thermal stability and crystallization of three multicomponent glassy alloys, Al86Y7Ni5Co1Fe0.5Pd0.5, Al85Y8Ni5Co1Fe0.5Pd0.5 and Al84Y9Ni4Co1.5Fe0.5Pd1, were examined to assess the ability to form the mixture of amorphous (am) and fcc-aluminum (α-Al) phases. On heating, the glass transition into the supercooled liquid is shown by the 85Al and 84Al glasses. The crystallization sequences are [am] → [am + α-Al] → [α-Al + compounds] for the 86Al and 85Al alloys, and [am] → [am + α-Al + cubic AlxMy (M = Y, Ni, Co, Fe, Pd)] → [am + α-Al] → [α-Al + Al3Y + Al9(Co, Ni)2 + unknown phase] for the 84Al alloy. The glass transition appears even for the 85Al alloy where the primary phase is α-Al. The heating-induced reversion from [am + α-Al + multicomponent AlxMy] to [am + α-Al] for the 84Al alloy is abnormal, not previously observed in crystallization of glassy alloys, and seems to originate from instability of the metastable AlxMy compound, in which significant inhomogeneous strain is caused by the mixture of solute elements. This novel reversion phenomenon is encouraging for obtaining the [am + α-Al] mixture over a wide range of high temperature effective for the formation of Al-based high-strength nanostructured bulk alloys by warm working.

  14. Constant pH Accelerated Molecular Dynamics Investigation of the pH Regulation Mechanism of Dinoflagellate Luciferase.

    PubMed

    Donnan, Patrick H; Ngo, Phong D; Mansoorabadi, Steven O

    2018-01-23

    The bioluminescence reaction in dinoflagellates involves the oxidation of an open-chain tetrapyrrole by the enzyme dinoflagellate luciferase (LCF). The activity of LCF is tightly regulated by pH, where the enzyme is essentially inactive at pH ∼8 and optimally active at pH ∼6. Little is known about the mechanism of LCF or the structure of the active form of the enzyme, although it has been proposed that several intramolecularly conserved histidine residues in the N-terminal region are important for the pH regulation mechanism. Here, constant pH accelerated molecular dynamics was employed to gain insight into the conformational activation of LCF induced by acidification.

  15. Laser Wakefield Acceleration: Structural and Dynamic Studies. Final Technical Report ER40954

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Downer, Michael C.

    2014-04-30

    Particle accelerators enable scientists to study the fundamental structure of the universe, but have become the largest and most expensive of scientific instruments. In this project, we advanced the science and technology of laser-plasma accelerators, which are thousands of times smaller and less expensive than their conventional counterparts. In a laser-plasma accelerator, a powerful laser pulse exerts light pressure on an ionized gas, or plasma, thereby driving an electron density wave, which resembles the wake behind a boat. Electrostatic fields within this plasma wake reach tens of billions of volts per meter, fields far stronger than ordinary non-plasma matter (suchmore » as the matter that a conventional accelerator is made of) can withstand. Under the right conditions, stray electrons from the surrounding plasma become trapped within these “wake-fields”, surf them, and acquire energy much faster than is possible in a conventional accelerator. Laser-plasma accelerators thus might herald a new generation of compact, low-cost accelerators for future particle physics, x-ray and medical research. In this project, we made two major advances in the science of laser-plasma accelerators. The first of these was to accelerate electrons beyond 1 gigaelectronvolt (1 GeV) for the first time. In experimental results reported in Nature Communications in 2013, about 1 billion electrons were captured from a tenuous plasma (about 1/100 of atmosphere density) and accelerated to 2 GeV within about one inch, while maintaining less than 5% energy spread, and spreading out less than ½ milliradian (i.e. ½ millimeter per meter of travel). Low energy spread and high beam collimation are important for applications of accelerators as coherent x-ray sources or particle colliders. This advance was made possible by exploiting unique properties of the Texas Petawatt Laser, a powerful laser at the University of Texas at Austin that produces pulses of 150 femtoseconds (1 femtosecond

  16. Study of an External Neutron Source for an Accelerator-Driven System using the PHITS Code

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sugawara, Takanori; Iwasaki, Tomohiko; Chiba, Takashi

    A code system for the Accelerator Driven System (ADS) has been under development for analyzing dynamic behaviors of a subcritical core coupled with an accelerator. This code system named DSE (Dynamics calculation code system for a Subcritical system with an External neutron source) consists of an accelerator part and a reactor part. The accelerator part employs a database, which is calculated by using PHITS, for investigating the effect related to the accelerator such as the changes of beam energy, beam diameter, void generation, and target level. This analysis method using the database may introduce some errors into dynamics calculations sincemore » the neutron source data derived from the database has some errors in fitting or interpolating procedures. In this study, the effects of various events are investigated to confirm that the method based on the database is appropriate.« less

  17. The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

    NASA Astrophysics Data System (ADS)

    Nguyen, Duc; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Girolami, Gregory S.; Lyding, Joseph; Gruebele, Martin

    2014-11-01

    Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB2 glass surface, two-state hopping of 1-2 nm diameter cooperatively rearranging regions or "clusters" occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (<0.5 nm) imaging, scanning tunneling spectroscopy and voltage modulation, ruling out individual atoms, diffusing adsorbates, or pinned charges as the origin of the observed two-state hopping. Smaller clusters are more likely to hop, larger ones are more likely to be immobile. HfB2 has a very high bulk glass transition temperature Tg, and we observe no three-state hopping or sequential two-state hopping previously seen on lower Tg glass surfaces. The electronic density of states of clusters does not change when they hop up or down, allowing us to calibrate an accurate relative z-axis scale. By directly measuring and histogramming single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how "mixed" features can show up in surface dynamics of glasses.

  18. Testing of Composite Fan Vanes With Erosion-Resistant Coating Accelerated

    NASA Technical Reports Server (NTRS)

    Bowman, Cheryl L.; Sutter, James K.; Otten, Kim D.; Samorezov, Sergey; Perusek, Gail P.

    2004-01-01

    The high-cycle fatigue of composite stator vanes provided an accelerated life-state prior to insertion in a test stand engine. The accelerated testing was performed in the Structural Dynamics Laboratory at the NASA Glenn Research Center under the guidance of Structural Mechanics and Dynamics Branch personnel. Previous research on fixturing and test procedures developed at Glenn determined that engine vibratory conditions could be simulated for polymer matrix composite vanes by using the excitation of a combined slip table and electrodynamic shaker in Glenn's Structural Dynamics Laboratory. Bench-top testing gave researchers the confidence to test the coated vanes in a full-scale engine test.

  19. Transverse beam dynamics in non-linear Fixed Field Alternating Gradient accelerators

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Haj, Tahar M.; Meot, F.

    2016-03-02

    In this paper, we present some aspects of the transverse beam dynamics in Fixed Field Ring Accelerators (FFRA): we start from the basic principles in order to derive the linearized transverse particle equations of motion for FFRA, essentially FFAGs and cyclotrons are considered here. This is a simple extension of a previous work valid for linear lattices that we generalized by including the bending terms to ensure its correctness for FFAG lattice. The space charge term (contribution of the internal coulombian forces of the beam) is contained as well, although it is not discussed here. The emphasis is on themore » scaling FFAG type: a collaboration work is undertaken in view of better understanding the properties of the 150 MeV scaling FFAG at KURRI in Japan, and progress towards high intensity operation. Some results of the benchmarking work between different codes are presented. Analysis of certain type of field imperfections revealed some interesting features about this machine that explain some of the experimental results and generalize the concept of a scaling FFAG to a non-scaling one for which the tune variations obey a well-defined law.« less

  20. GPU-accelerated Red Blood Cells Simulations with Transport Dissipative Particle Dynamics.

    PubMed

    Blumers, Ansel L; Tang, Yu-Hang; Li, Zhen; Li, Xuejin; Karniadakis, George E

    2017-08-01

    Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale simulations due to its ability to simultaneously capture mesoscopic advection, diffusion, and reaction. In this paper, we present a GPU-accelerated red blood cell simulation package based on a tDPD adaptation of our red blood cell model, which can correctly recover the cell membrane viscosity, elasticity, bending stiffness, and cross-membrane chemical transport. The package essentially processes all computational workloads in parallel by GPU, and it incorporates multi-stream scheduling and non-blocking MPI communications to improve inter-node scalability. Our code is validated for accuracy and compared against the CPU counterpart for speed. Strong scaling and weak scaling are also presented to characterizes scalability. We observe a speedup of 10.1 on one GPU over all 16 cores within a single node, and a weak scaling efficiency of 91% across 256 nodes. The program enables quick-turnaround and high-throughput numerical simulations for investigating chemical-driven red blood cell phenomena and disorders.

  1. A glassy carbon electrode modified with cerium phosphate nanotubes for the simultaneous determination of hydroquinone, catechol and resorcinol.

    PubMed

    Li, Zhen; Yue, Yuhua; Hao, Yanjun; Feng, Shun; Zhou, Xianli

    2018-03-12

    A nafion film containing cerium phosphate nanotubes was pasted onto a glassy carbon electrode (GCE) to obtain a sensor for hydroquinone (HQ). The morphologies and components of the coating were characterized by transmission electron microscopy, scanning electron microscopy and energy-dispersive spectroscopy. Cyclic voltammetry and differential pulse voltammetry (DPV) showed the specific surface of the electrode to be significantly increased and the electron transfer rate to be accelerated. The modified GCE was applied to the determination of hydroquinone (HQ) via DPV. The oxidation current increases linearly in the 0.23 μM to 16 mM HQ concentration range which is as wide as five orders of magnitude. The limit of detection is 0.12 μM (based on a signal-to-noise ratio of 3), and the sensitivity is 1.41 μA·μM -1  cm -2 . The method was further applied to the simultaneous determination of HQ, catechol and resorcinol. The potentials for the three species are well separated (20, 134, and 572 mV vs SCE). Average recoveries from (spiked) real water samples are between 95.2 and 107.0%, with relative standard deviations of 0.9~2.7% (for n = 3) at three spiking levels. The method was validated by independent assays using HPLC. Graphical abstract ᅟ.

  2. Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles.

    PubMed

    Huang, Rao; Lo, Li-Ta; Wen, Yuhua; Voter, Arthur F; Perez, Danny

    2017-10-21

    Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which have to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex accelerated molecular dynamics trajectories exhibiting shape fluctuations in Pt nanoclusters. This analysis provides an easily interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

  3. Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles

    NASA Astrophysics Data System (ADS)

    Huang, Rao; Lo, Li-Ta; Wen, Yuhua; Voter, Arthur F.; Perez, Danny

    2017-10-01

    Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which have to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex accelerated molecular dynamics trajectories exhibiting shape fluctuations in Pt nanoclusters. This analysis provides an easily interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

  4. Calculations of beam dynamics in Sandia linear electron accelerators, 1984

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Poukey, J.W.; Coleman, P.D.

    1985-03-01

    A number of code and analytic studies were made during 1984 which pertain to the Sandia linear accelerators MABE and RADLAC. In this report the authors summarize the important results of the calculations. New results include a better understanding of gap-induced radial oscillations, leakage currents in a typical MABE gas, emittance growth in a beam passing through a series of gaps, some new diocotron results, and the latest diode simulations for both accelerators. 23 references, 30 figures, 1 table.

  5. Self-shielded electron linear accelerators designed for radiation technologies

    NASA Astrophysics Data System (ADS)

    Belugin, V. M.; Rozanov, N. E.; Pirozhenko, V. M.

    2009-09-01

    This paper describes self-shielded high-intensity electron linear accelerators designed for radiation technologies. The specific property of the accelerators is that they do not apply an external magnetic field; acceleration and focusing of electron beams are performed by radio-frequency fields in the accelerating structures. The main characteristics of the accelerators are high current and beam power, but also reliable operation and a long service life. To obtain these characteristics, a number of problems have been solved, including a particular optimization of the accelerator components and the application of a variety of specific means. The paper describes features of the electron beam dynamics, accelerating structure, and radio-frequency power supply. Several compact self-shielded accelerators for radiation sterilization and x-ray cargo inspection have been created. The introduced methods made it possible to obtain a high intensity of the electron beam and good performance of the accelerators.

  6. Synchronous acceleration with tapered dielectric-lined waveguides

    DOE PAGES

    Lemery, Francois; Floettmann, Klaus; Piot, Philippe; ...

    2018-05-25

    Here, we present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program {\\sc astra} and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100~MV/m. The numerical simulations indicate that amore » $$\\sim 200$$-keV electron beam can be accelerated to an energy of $$\\sim10$$~MeV over $$\\sim 10$$~cm. The novel scheme is also found to form electron beams with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.« less

  7. Development and application of compact and on-chip electron linear accelerators for dynamic tracking cancer therapy and DNA damage/repair analysis

    NASA Astrophysics Data System (ADS)

    Uesaka, M.; Demachi, K.; Fujiwara, T.; Dobashi, K.; Fujisawa, H.; Chhatkuli, R. B.; Tsuda, A.; Tanaka, S.; Matsumura, Y.; Otsuki, S.; Kusano, J.; Yamamoto, M.; Nakamura, N.; Tanabe, E.; Koyama, K.; Yoshida, M.; Fujimori, R.; Yasui, A.

    2015-06-01

    We are developing compact electron linear accelerators (hereafter linac) with high RF (Radio Frequency) frequency (9.3 GHz, wavelength 32.3 mm) of X-band and applying to medicine and non-destructive testing. Especially, potable 950 keV and 3.95 MeV linac X-ray sources have been developed for on-site transmission testing at several industrial plants and civil infrastructures including bridges. 6 MeV linac have been made for pinpoint X-ray dynamic tracking cancer therapy. The length of the accelerating tube is ∼600 mm. The electron beam size at the X-ray target is less than 1 mm and X-ray spot size at the cancer is less than 3 mm. Several hardware and software are under construction for dynamic tracking therapy for moving lung cancer. Moreover, as an ultimate compact linac, we are designing and manufacturing a laser dielectric linac of ∼1 MeV with Yr fiber laser (283 THz, wavelength 1.06 pm). Since the wavelength is 1.06 μm, the length of one accelerating strcture is tens pm and the electron beam size is in sub-micro meter. Since the sizes of cell and nuclear are about 10 and 1 μm, respectively, we plan to use this “On-chip” linac for radiation-induced DNA damage/repair analysis. We are thinking a system where DNA in a nucleus of cell is hit by ∼1 μm electron or X-ray beam and observe its repair by proteins and enzymes in live cells in-situ.

  8. Voltammetric behavior of dopamine at a glassy carbon electrode modified with NiFe(2)O(4) magnetic nanoparticles decorated with multiwall carbon nanotubes.

    PubMed

    Ensafi, Ali A; Arashpour, B; Rezaei, B; Allafchian, Ali R

    2014-06-01

    Voltammetric behavior of dopamine was studied on a glassy carbon electrode (GCE) modified-NiFe(2)O(4) magnetic nanoparticles decorated with multiwall carbon nanotubes. Impedance spectroscopy and cyclic voltammetry were used to characterize the behavior of dopamine at the surface of modified-GCE. The modified electrode showed a synergic effect toward the oxidation of dopamine. The oxidation peak current is increased linearly with the dopamine concentration (at pH7.0) in wide dynamic ranges of 0.05-6.0 and 6.0-100μmolL(-1) with a detection limit of 0.02μmolL(-1), using differential pulse voltammetry. The selectivity of the method was studied and the results showed that the modified electrode is free from interference of organic compounds especially ascorbic acid, uric acid, cysteine and urea. Its applicability in the determination of dopamine in pharmaceutical, urine samples and human blood serum was also evaluated. The proposed electrochemical sensor has appropriate properties such as high selectivity, low detection limit and wide linear dynamic range when compared with that of the previous reported papers for dopamine detection. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. Weak correlations between local density and dynamics near the glass transition.

    PubMed

    Conrad, J C; Starr, F W; Weitz, D A

    2005-11-17

    We perform experiments on two different dense colloidal suspensions with confocal microscopy to probe the relationship between local structure and dynamics near the glass transition. We calculate the Voronoi volume for our particles and show that this quantity is not a universal probe of glassy structure for all colloidal suspensions. We correlate the Voronoi volume to displacement and find that these quantities are only weakly correlated. We observe qualitatively similar results in a simulation of a polymer melt. These results suggest that the Voronoi volume does not predict dynamical behavior in experimental colloidal suspensions; a purely structural approach based on local single particle volume likely cannot describe the colloidal glass transition.

  10. VNIR reflectance spectroscopy of glassy igneous material with variable oxidation states

    NASA Astrophysics Data System (ADS)

    Carli, Cristian; Di Genova, Danilo; Roush, Ted L.; Ertel-Ingrisch, Werner; Capaccioni, Fabrizio; Dingwell, Donald B.

    2017-04-01

    Silicate glasses with igneous compositions may represent an abundant component of planetary surface material via effusive volcanism or impact cratering processes. Several planetary surfaces are mapped with hyper-spectrometers in the visible and near-infrared (VNIR). In this spectral range, crystal field (C.F.) absorptions are useful to discriminate iron-bearing silicate components. At the same time, in the VNIR reflectance spectroscopy iron bearing glasses may exhibit a C.F. absorption at ˜1.1 μm. A weak C.F. absorption is also present at ˜1.9 μm. These absorptions can be therefore diagnostic for glassy component and can also affect the C.F. absorptions of mafic minerals when mixed in the regolith. So far, few studies investigated the spectral properties of systematic glasses compositions and at different oxygen fucacity. For these reasons studying glassy materials, and their optical constants, represents an important effort to document and to interpret, spectral features of Solar System silicate crusts where glasses are present, but may be difficult to map. In previous work Carli et al. (2016) considered the composition of glassy igneous materials produced in Earth-like atmospheric conditions (i.e. oxidized conditions). Here, we expand on that effort by including glasses formed under more reducing condition. In this study, glasses were produced at -9.3 log fO2 and 1400 ˚ C for a duration of 4 h at the Department of Earth and Environmental Sciences at the University of Munich using a gas-mixing furnace. The major element composition, sample homogeneity, and the Fe3+/Fetot. ratio of run products were analytically determined. Moreover, Raman spectra of the same samples were also acquired. Afterwards, powders were produced with nine-grain size from 250-224 μm to 50-20 μm and measured in bidirectional reflectance at Spectroscopy LABoratory (IAPS-INAF, Rome). Reflectance spectra were acquired from 0.35 to 2.5 μm with a Field-Pro Spectrometer mounted on a

  11. A Facile Synthesis of Dynamic, Shape Changing Polymer Particles

    PubMed Central

    Klinger, Daniel; Wang, Cynthia; Connal, Luke A.; Audus, Debra J.; Jang, Se Gyu; Kraemer, Stephan; Killops, Kato L.; Fredrickson, Glenn H.; Kramer, Edward J.; Hawker, Craig J.

    2014-01-01

    We herein report a new facile strategy to ellipsoidal block copolymer nanoparticles exhibiting a pH-triggered anistropic swelling profile. In a first step, elongated particles with an axially stacked lamellae structure are selectively prepared by utilizing functional surfactants to control the phase separation of symmetric PS-b-P2VP in dispersed droplets. In a second step, the dynamic shape change is realized by crosslinking the P2VP domains, hereby connecting glassy PS discs with pH-sensitive hydrogel actuators. PMID:24700705

  12. Evaluation of the relevance of the glassy state as stability criterion for freeze-dried bacteria by application of the Arrhenius and WLF model.

    PubMed

    Aschenbrenner, Mathias; Kulozik, Ulrich; Foerst, Petra

    2012-12-01

    The aim of this work was to describe the temperature dependence of microbial inactivation for several storage conditions and protective systems (lactose, trehalose and dextran) in relation to the physical state of the sample, i.e. the glassy or non-glassy state. The resulting inactivation rates k were described by applying two models, Arrhenius and Williams-Landel-Ferry (WLF), in order to evaluate the relevance of diffusional limitation as a protective mechanism. The application of the Arrhenius model revealed a significant decrease in activation energy E(a) for storage conditions close to T(g). This finding is an indication that the protective effect of a surrounding glassy matrix can, at least, partly be ascribed to its inherent restricted diffusion and mobility. The application of the WLF model revealed that the temperature dependence of microbial inactivation above T(g) is significantly weaker than predicted by the universal coefficients. Thus, it can be concluded that microbial inactivation is not directly linked with the mechanical relaxation behavior of the surrounding matrix as it was reported for viscosity and crystallization phenomena in case of disaccharide systems. Copyright © 2012. Published by Elsevier Inc.

  13. A 3D Microfluidic Chip for Electrochemical Detection of Hydrolysed Nucleic Bases by a Modified Glassy Carbon Electrode

    PubMed Central

    Vlachova, Jana; Tmejova, Katerina; Kopel, Pavel; Korabik, Maria; Zitka, Jan; Hynek, David; Kynicky, Jindrich; Adam, Vojtech; Kizek, Rene

    2015-01-01

    Modification of carbon materials, especially graphene-based materials, has wide applications in electrochemical detection such as electrochemical lab-on-chip devices. A glassy carbon electrode (GCE) modified with chemically alternated graphene oxide was used as a working electrode (glassy carbon modified by graphene oxide with sulphur containing compounds and Nafion) for detection of nucleobases in hydrolysed samples (HCl pH = 2.9, 100 °C, 1 h, neutralization by NaOH). It was found out that modification, especially with trithiocyanuric acid, increased the sensitivity of detection in comparison with pure GCE. All processes were finally implemented in a microfluidic chip formed with a 3D printer by fused deposition modelling technology. As a material for chip fabrication, acrylonitrile butadiene styrene was chosen because of its mechanical and chemical stability. The chip contained the one chamber for the hydrolysis of the nucleic acid and another for the electrochemical detection by the modified GCE. This chamber was fabricated to allow for replacement of the GCE. PMID:25621613

  14. A 3D microfluidic chip for electrochemical detection of hydrolysed nucleic bases by a modified glassy carbon electrode.

    PubMed

    Vlachova, Jana; Tmejova, Katerina; Kopel, Pavel; Korabik, Maria; Zitka, Jan; Hynek, David; Kynicky, Jindrich; Adam, Vojtech; Kizek, Rene

    2015-01-22

    Modification of carbon materials, especially graphene-based materials, has wide applications in electrochemical detection such as electrochemical lab-on-chip devices. A glassy carbon electrode (GCE) modified with chemically alternated graphene oxide was used as a working electrode (glassy carbon modified by graphene oxide with sulphur containing compounds and Nafion) for detection of nucleobases in hydrolysed samples (HCl pH = 2.9, 100 °C, 1 h, neutralization by NaOH). It was found out that modification, especially with trithiocyanuric acid, increased the sensitivity of detection in comparison with pure GCE. All processes were finally implemented in a microfluidic chip formed with a 3D printer by fused deposition modelling technology. As a material for chip fabrication, acrylonitrile butadiene styrene was chosen because of its mechanical and chemical stability. The chip contained the one chamber for the hydrolysis of the nucleic acid and another for the electrochemical detection by the modified GCE. This chamber was fabricated to allow for replacement of the GCE.

  15. LeuT conformational sampling utilizing accelerated molecular dynamics and principal component analysis.

    PubMed

    Thomas, James R; Gedeon, Patrick C; Grant, Barry J; Madura, Jeffry D

    2012-07-03

    Monoamine transporters (MATs) function by coupling ion gradients to the transport of dopamine, norepinephrine, or serotonin. Despite their importance in regulating neurotransmission, the exact conformational mechanism by which MATs function remains elusive. To this end, we have performed seven 250 ns accelerated molecular dynamics simulations of the leucine transporter, a model for neurotransmitter MATs. By varying the presence of binding-pocket leucine substrate and sodium ions, we have sampled plausible conformational states representative of the substrate transport cycle. The resulting trajectories were analyzed using principal component analysis of transmembrane helices 1b and 6a. This analysis revealed seven unique structures: two of the obtained conformations are similar to the currently published crystallographic structures, one conformation is similar to a proposed open inward structure, and four conformations represent novel structures of potential importance to the transport cycle. Further analysis reveals that the presence of binding-pocket sodium ions is necessary to stabilize the locked-occluded and open-inward conformations. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  16. Effects of chemical composition and test conditions on the dynamic tensile response of Zr-based metallic glasses

    NASA Astrophysics Data System (ADS)

    Wang, F.; Laws, K.; Martinez, D.; Trujillo, C. P.; Brown, A. D.; Cerreta, E. K.; Hazell, P. J.; Ferry, M.; Quadir, M. Z.; Jiang, J.; Escobedo, J. P.

    2017-01-01

    The effects of impact velocity and temperature on the dynamic mechanical behavior of two bulk metallic (BMG) alloys with slightly different elemental compositions (Zr55Cu30Ni5Al30 and Zr46Cu38Ag8Al38) have been investigated. Bullet-shaped samples were accelerated by a gas gun to speeds in the 400˜600m/s range and tested at both room temperature and 250°C. The samples impacted steel extrusion dies which subjected the bullets to high strains at relatively high strain-rates. The extruded fragments were subsequently soft recovered by using low density foams and examined by means of optical/scanning electron microscopy and differential scanning calorimetry. It was found that shear banding was the dictating mechanism responsible for the fracture of all BMGs. At room temperature, the Zr55Cu30Ni5Al30 alloy exhibited a higher resistance to fragmentation than the Zr46Cu38Ag8Al38 alloy. At 250°C, significant melting was observed in the recovered fragments of both alloys, which indicates that the BMG glassy structure undergoes a melting process and deformation likely occurs homogeneously.

  17. The effect of cosmic-ray acceleration on supernova blast wave dynamics

    NASA Astrophysics Data System (ADS)

    Pais, M.; Pfrommer, C.; Ehlert, K.; Pakmor, R.

    2018-05-01

    Non-relativistic shocks accelerate ions to highly relativistic energies provided that the orientation of the magnetic field is closely aligned with the shock normal (quasi-parallel shock configuration). In contrast, quasi-perpendicular shocks do not efficiently accelerate ions. We model this obliquity-dependent acceleration process in a spherically expanding blast wave setup with the moving-mesh code AREPO for different magnetic field morphologies, ranging from homogeneous to turbulent configurations. A Sedov-Taylor explosion in a homogeneous magnetic field generates an oblate ellipsoidal shock surface due to the slower propagating blast wave in the direction of the magnetic field. This is because of the efficient cosmic ray (CR) production in the quasi-parallel polar cap regions, which softens the equation of state and increases the compressibility of the post-shock gas. We find that the solution remains self-similar because the ellipticity of the propagating blast wave stays constant in time. This enables us to derive an effective ratio of specific heats for a composite of thermal gas and CRs as a function of the maximum acceleration efficiency. We finally discuss the behavior of supernova remnants expanding into a turbulent magnetic field with varying coherence lengths. For a maximum CR acceleration efficiency of about 15 per cent at quasi-parallel shocks (as suggested by kinetic plasma simulations), we find an average efficiency of about 5 per cent, independent of the assumed magnetic coherence length.

  18. Acceleration-Augmented LQG Control of an Active Magnetic Bearing

    NASA Technical Reports Server (NTRS)

    Feeley, Joseph J.

    1993-01-01

    A linear-quadratic-gaussian (LQG) regulator controller design for an acceleration-augmented active magnetic bearing (AMB) is outlined. Acceleration augmentation is a key feature in providing improved dynamic performance of the controller. The optimal control formulation provides a convenient method of trading-off fast transient response and force attenuation as control objectives.

  19. Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling

    NASA Astrophysics Data System (ADS)

    Awasthi, Shalini; Nair, Nisanth N.

    2017-03-01

    Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective variables, which severely limits the predictive power of the enhanced sampling approaches. Here we propose a method called Temperature Accelerated Sliced Sampling (TASS) that combines temperature accelerated molecular dynamics with umbrella sampling and metadynamics to sample the collective variable space in an efficient manner. The presented method can sample a large number of collective variables and is advantageous for controlled exploration of broad and unbound free energy basins. TASS is also shown to achieve quick free energy convergence and is practically usable with ab initio molecular dynamics techniques.

  20. Effect of solute nature on the polyamorphic transition in glassy polyol aqueous solutions.

    PubMed

    Suzuki, Yoshiharu

    2017-08-14

    I examined the polyamorphic behavior of glassy dilute aqueous solutions of polyols (ethylene glycol, glycerol, meso-erythritol, xylitol, and D-sorbitol) under pressure at low temperatures. Although the volume change of the glassy aqueous solution varied continuously against pressure, the rate of the volume change appeared to vary discontinuously at the onset pressure of the gradual polyamorphic transition. It is thought that low-density liquid-like solvent water and high-density liquid-like solvent water coexist during the transition. Moreover, the existence of a solute induces the shift of polyamorphic transition to the lower-pressure side. The effect of a solute on the polyamorphic transition becomes larger in the order ethylene glycol, glycerol, meso-erythritol, xylitol, and D-sorbitol. Therefore, the solute can become a variable controlling the polyamorphic state of liquid water. This experimental result suggests that the metastable-equilibrium phase boundary between the low-density and the high-density amorphs for pure water is likely to be located at 0.22-0.23 GPa at about 150 K, which is slightly larger than the previously estimated pressure. Moreover, the solute-nature dependence on the polyamorphic transition seems to connect to that on the homogeneous nucleation temperature of polyol aqueous solution at ambient pressure. The region in which a low-density liquid appears coincides with the region in which the nucleus of ice Ih appears, suggesting that the formation of a low-density liquid is a precursory phenomenon of the nucleation of ice Ih.

  1. Effect of solute nature on the polyamorphic transition in glassy polyol aqueous solutions

    NASA Astrophysics Data System (ADS)

    Suzuki, Yoshiharu

    2017-08-01

    I examined the polyamorphic behavior of glassy dilute aqueous solutions of polyols (ethylene glycol, glycerol, meso-erythritol, xylitol, and D-sorbitol) under pressure at low temperatures. Although the volume change of the glassy aqueous solution varied continuously against pressure, the rate of the volume change appeared to vary discontinuously at the onset pressure of the gradual polyamorphic transition. It is thought that low-density liquid-like solvent water and high-density liquid-like solvent water coexist during the transition. Moreover, the existence of a solute induces the shift of polyamorphic transition to the lower-pressure side. The effect of a solute on the polyamorphic transition becomes larger in the order ethylene glycol, glycerol, meso-erythritol, xylitol, and D-sorbitol. Therefore, the solute can become a variable controlling the polyamorphic state of liquid water. This experimental result suggests that the metastable-equilibrium phase boundary between the low-density and the high-density amorphs for pure water is likely to be located at 0.22-0.23 GPa at about 150 K, which is slightly larger than the previously estimated pressure. Moreover, the solute-nature dependence on the polyamorphic transition seems to connect to that on the homogeneous nucleation temperature of polyol aqueous solution at ambient pressure. The region in which a low-density liquid appears coincides with the region in which the nucleus of ice Ih appears, suggesting that the formation of a low-density liquid is a precursory phenomenon of the nucleation of ice Ih.

  2. Electron Cloud Effects in Accelerators

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Furman, M.A.

    Abstract We present a brief summary of various aspects of the electron-cloud effect (ECE) in accelerators. For further details, the reader is encouraged to refer to the proceedings of many prior workshops, either dedicated to EC or with significant EC contents, including the entire ?ECLOUD? series [1?22]. In addition, the proceedings of the various flavors of Particle Accelerator Conferences [23] contain a large number of EC-related publications. The ICFA Beam Dynamics Newsletter series [24] contains one dedicated issue, and several occasional articles, on EC. An extensive reference database is the LHC website on EC [25].

  3. Texes Observations of M Supergiants: Dynamics and Thermodynamics of Wind Acceleration

    NASA Astrophysics Data System (ADS)

    Harper, Graham M.; Richter, Matthew J.; Ryde, Nils; Brown, Alexander; Brown, Joanna; Greathouse, Thomas K.; Strong, Shadrian

    2009-08-01

    We have detected [Fe II] 17.94 μm and 24.52 μm emission from a sample of M supergiants (μ Cep, α Sco, α Ori, CE Tau, AD Per, and α Her) using the Texas Echelon Cross Echelle Spectrograph on NASA's Infrared Telescope Facility. These low opacity emission lines are resolved at R sime 50, 000 and provide new diagnostics of the dynamics and thermodynamics of the stellar wind acceleration zone. The [Fe II] lines, from the first excited term (a 4 F), are sensitive to the warm plasma where energy is deposited into the extended atmosphere to form the chromosphere and wind outflow. These diagnostics complement previous Kuiper Airborne Observatory and Infrared Space Observatory observations which were sensitive to the cooler and more extended circumstellar envelopes. The turbulent velocities of V turb sime 12-13 km s-1 observed in the [Fe II] a 4 F forbidden lines are found to be a common property of our sample, and are less than that derived from the hotter chromospheric C II] 2325 Å lines observed in α Ori, where V turb sime 17-19 km s-1. For the first time, we have dynamically resolved the motions of the dominant cool atmospheric component discovered in α Ori from multiwavelength radio interferometry by Lim et al. Surprisingly, the emission centroids are quite Gaussian and at rest with respect to the M supergiants. These constraints combined with model calculations of the infrared emission line fluxes for α Ori imply that the warm material has a low outflow velocity and is located close to the star. We have also detected narrow [Fe I] 24.04 μm emission that confirms Fe II is the dominant ionization state in α Ori's extended atmosphere.

  4. Novel Heating-Induced Reversion during Crystallization of Al-based Glassy Alloys.

    PubMed

    Han, F F; Inoue, A; Han, Y; Kong, F L; Zhu, S L; Shalaan, E; Al-Marzouki, F; Greer, A L

    2017-04-13

    Thermal stability and crystallization of three multicomponent glassy alloys, Al 86 Y 7 Ni 5 Co 1 Fe 0.5 Pd 0.5 , Al 85 Y 8 Ni 5 Co 1 Fe 0.5 Pd 0.5 and Al 84 Y 9 Ni 4 Co 1.5 Fe 0.5 Pd 1 , were examined to assess the ability to form the mixture of amorphous (am) and fcc-aluminum (α-Al) phases. On heating, the glass transition into the supercooled liquid is shown by the 85Al and 84Al glasses. The crystallization sequences are [am] → [am + α-Al] → [α-Al + compounds] for the 86Al and 85Al alloys, and [am] → [am + α-Al + cubic Al x M y (M = Y, Ni, Co, Fe, Pd)] → [am + α-Al] → [α-Al + Al 3 Y + Al 9 (Co, Ni) 2  + unknown phase] for the 84Al alloy. The glass transition appears even for the 85Al alloy where the primary phase is α-Al. The heating-induced reversion from [am + α-Al + multicomponent Al x M y ] to [am + α-Al] for the 84Al alloy is abnormal, not previously observed in crystallization of glassy alloys, and seems to originate from instability of the metastable Al x M y compound, in which significant inhomogeneous strain is caused by the mixture of solute elements. This novel reversion phenomenon is encouraging for obtaining the [am + α-Al] mixture over a wide range of high temperature effective for the formation of Al-based high-strength nanostructured bulk alloys by warm working.

  5. Interaction dynamics of high Reynolds number magnetized plasma flow on the CTIX plasma accelerator

    NASA Astrophysics Data System (ADS)

    Howard, Stephen James

    The Compact Toroid Injection eXperiment, (CTIX), is a coaxial railgun that forms and accelerates magnetized plasma rings called compact toroids (CT's). CTIX consists of a pair of cylindrical coaxial electrodes with the region between them kept at high vacuum (2 m long, 15 cm outer diameter). Hydrogen is typically the dominant constituent of the CT plasma, however helium can also be used. The railgun effect that accelerates the CT can be accounted for by the Lorentz j x B force density created by the power input from a capacitor bank of roughly a Giga-Watt peak. The final velocity of the CT can be as high as 300 km/s, with an acceleration of about 3 billion times Earth's gravity. The compact toroid is able to withstand these forces because of a large internal magnetic field of about 1 Tesla. Understanding the nature of high speed flow of a magnetized plasma has been the primary challenge of this work. In this dissertation we will explore a sequence of fundamental questions regarding the plasma physics of CTIX. First we will go over some new results about the structure and dynamics of the compact toroid's magnetic field, and its electrical resistivity. Then we will present the results from a sequence of key experiments involving reconnection/compression and thermalization of the plasma during interaction of the CT with target magnetic fields of various geometries. Next, we look at the Doppler shift of a spectral line of the He II ion as a measurement of plasma velocity, and to gain insight into the ionization physics of helium in our plasma. These preliminary experiments provide the background for our primary experimental tool for investigating turbulence, a technique called Gas Puff Imaging (GPI) in which a cloud of helium can be used to enhance plasma brightness, allowing plasma density fluctuations to be imaged. We will conclude with an analysis of the images that show coherent density waves, as well as the transition to turbulence during the interaction with a

  6. Preface: Proceedings of the ESF Exploratory Workshop on Glassy Liquids under Pressure: Fundamentals and Applications (Ustroń, Poland, 10-12 October 2007) Proceedings of the ESF Exploratory Workshop on Glassy Liquids under Pressure: Fundamentals and Applications (Ustroń, Poland, 10-12 October 2007)

    NASA Astrophysics Data System (ADS)

    Drozd-Rzoska, Aleksandra; Rzoska, Sylwester J.; Tamarit, Josep Ll

    2008-06-01

    This preface focuses on the importance of pressure studies for explaining the glass transitions puzzle. Subsequently, some issues related to the European Science Foundation Exploratory Workshop (ESF EW) Glassy Liquids under Pressure: Fundamentals and Applications (Ustroń, Poland, 10-12 October 2007) are recalled. Most liquids crystallize on 'normal' cooling at the melting temperature Tm. However, some liquids can skip crystallization and undergo supercooling down to glass temperature Tg. Turnbull 1 proposed an empirical link between these temperatures indicating good glass forming ability (GFA) for Tg/Tm « 2/3. Values of the GFA factor Tg/Tm → 1/2 were suggested for 'poor' glass formers, where crystallization is difficult to avoid. Recently, the significance of the pressure dependence of the GFA factor was also noted 2. Reaching the glass transition is associated with a series of phenomena, namely 3: (i) the thermal expansion coefficient at constant pressure changes smoothly from values common for a liquid to those of a crystal, showing anomalous behaviour near Tg, (ii) viscosity reaches a value of η = 1013 P and the structural relaxation time τ ≈ 100 s, (iii) the specific heat drop occurs, giving rise to the famous Kauzmann paradox. On cooling towards glass transition, the 'pretransitional' behaviour can be observed for dynamic properties even well above Tg + 100 K 3. This includes the non-Arrhenius evolution of such magnitudes as viscosity, primary (structural-, α-) relaxation time, electric conductivity or diffusion coefficient associated with increasingly non-Debye distribution of relaxation times 3. Such behaviour is associated with short-time scale relaxation processes. The most characteristic is the secondary (β-) relaxation 4, 5 which merges with the 'structural' dynamics near τ(TB) = 10-7+/-1s, the hypothetically universal (magic) time-scale 6. Below TB the split in the evolution of the translation and orientation related properties occurs 4, 5

  7. Electrochemical reduction of nalidixic acid at glassy carbon electrode modified with multi-walled carbon nanotubes.

    PubMed

    Patiño, Yolanda; Pilehvar, Sanaz; Díaz, Eva; Ordóñez, Salvador; De Wael, Karolien

    2017-02-05

    The aqueous phase electrochemical degradation of nalidixic acid (NAL) is studied in this work, using cyclic voltammetry (CV) and differential pulse voltammetry (DPV) as instrumental techniques. The promotional effect of multi-walled carbon nanotubes (MWCNT) on the performance of glassy carbon electrodes is demonstrated, being observed that these materials catalyze the NAL reduction. The effect of surface functional groups on MWCNT -MWCNT-COOH and MWCNT-NH 2 -was also studied. The modification of glassy carbon electrode (GCE) with MWCNT leads to an improved performance for NAL reduction following the order of MWCNT>MWCNT-NH 2 >MWCNT-COOH. The best behavior at MWCNT-GCE is mainly due to both the increased electrode active area and the enhanced MWCNT adsorption properties. The NAL degradation was carried out under optimal conditions (pH=5.0, deposition time=20s and volume of MWCNT=10μL) using MWCNT-GCE obtaining an irreversible reduction of NAL to less toxic products. Paramaters as the number of DPV cycles and the volume/area (V/A) ratio were optimized for maximize pollutant degradation. It was observed that after 15 DPV scans and V/A=8, a complete reduction was obtained, obtaining two sub-products identified by liquid chromatography-mass spectrometry (LC-MS). Copyright © 2016 Elsevier B.V. All rights reserved.

  8. Fully vectorial accelerating diffraction-free Helmholtz beams.

    PubMed

    Aleahmad, Parinaz; Miri, Mohammad-Ali; Mills, Matthew S; Kaminer, Ido; Segev, Mordechai; Christodoulides, Demetrios N

    2012-11-16

    We show that new families of diffraction-free nonparaxial accelerating optical beams can be generated by considering the symmetries of the underlying vectorial Helmholtz equation. Both two-dimensional transverse electric and magnetic accelerating wave fronts are possible, capable of moving along elliptic trajectories. Experimental results corroborate these predictions when these waves are launched from either the major or minor axis of the ellipse. In addition, three-dimensional spherical nondiffracting field configurations are presented along with their evolution dynamics. Finally, fully vectorial self-similar accelerating optical wave solutions are obtained via oblate-prolate spheroidal wave functions. In all occasions, these effects are illustrated via pertinent examples.

  9. Computer modeling of test particle acceleration at oblique shocks

    NASA Technical Reports Server (NTRS)

    Decker, Robert B.

    1988-01-01

    The present evaluation of the basic techniques and illustrative results of charged particle-modeling numerical codes suitable for particle acceleration at oblique, fast-mode collisionless shocks emphasizes the treatment of ions as test particles, calculating particle dynamics through numerical integration along exact phase-space orbits. Attention is given to the acceleration of particles at planar, infinitessimally thin shocks, as well as to plasma simulations in which low-energy ions are injected and accelerated at quasi-perpendicular shocks with internal structure.

  10. Thermodynamics and glassy phase transition of regular black holes

    NASA Astrophysics Data System (ADS)

    Javed, Wajiha; Yousaf, Z.; Akhtar, Zunaira

    2018-05-01

    This paper is aimed to study thermodynamical properties of phase transition for regular charged black holes (BHs). In this context, we have considered two different forms of BH metrics supplemented with exponential and logistic distribution functions and investigated the recent expansion of phase transition through grand canonical ensemble. After exploring the corresponding Ehrenfest’s equation, we found the second-order background of phase transition at critical points. In order to check the critical behavior of regular BHs, we have evaluated some corresponding explicit relations for the critical temperature, pressure and volume and draw certain graphs with constant values of Smarr’s mass. We found that for the BH metric with exponential configuration function, the phase transition curves are divergent near the critical points, while glassy phase transition has been observed for the Ayón-Beato-García-Bronnikov (ABGB) BH in n = 5 dimensions.

  11. Manufacturing of glassy thin shell for adaptive optics: results achieved

    NASA Astrophysics Data System (ADS)

    Poutriquet, F.; Rinchet, A.; Carel, J.-L.; Leplan, H.; Ruch, E.; Geyl, R.; Marque, G.

    2012-07-01

    Glassy thin shells are key components for the development of adaptive optics and are part of future & innovative projects such as ELT. However, manufacturing thin shells is a real challenge. Even though optical requirements for the front face - or optical face - are relaxed compared to conventional passive mirrors, requirements concerning thickness uniformity are difficult to achieve. In addition, process has to be completely re-defined as thin mirror generates new manufacturing issues. In particular, scratches and digs requirement is more difficult as this could weaken the shell, handling is also an important issue due to the fragility of the mirror. Sagem, through REOSC program, has recently manufactured different types of thin shells in the frame of European projects: E-ELT M4 prototypes and VLT Deformable Secondary Mirror (VLT DSM).

  12. Solar wind conditions leading to efficient radiation belt electron acceleration: A superposed epoch analysis

    DOE PAGES

    Li, W.; Thorne, R. M.; Bortnik, J.; ...

    2015-09-07

    In this study by determining preferential solar wind conditions leading to efficient radiation belt electron acceleration is crucial for predicting radiation belt electron dynamics. Using Van Allen Probes electron observations (>1 MeV) from 2012 to 2015, we identify a number of efficient and inefficient acceleration events separately to perform a superposed epoch analysis of the corresponding solar wind parameters and geomagnetic indices. By directly comparing efficient and inefficient acceleration events, we clearly show that prolonged southward Bz, high solar wind speed, and low dynamic pressure are critical for electron acceleration to >1 MeV energies in the heart of the outermore » radiation belt. We also evaluate chorus wave evolution using the superposed epoch analysis for the identified efficient and inefficient acceleration events and find that chorus wave intensity is much stronger and lasts longer during efficient electron acceleration events, supporting the scenario that chorus waves play a key role in MeV electron acceleration.« less

  13. On the Relativistic Correction of Particles Trajectory in Tandem Type Electrostatic Accelerator

    NASA Astrophysics Data System (ADS)

    Minárik, Stanislav

    2015-08-01

    A constant potential is applied to the acceleration of the ion-beam in the tandem type electrostatic accelerator. However, not just one voltage is applied, but instead a number of applications can be made in succession by means of the tandem arrangement of high voltage tubes. This number of voltage applications, which is the number of so-called "stages" of a tandem accelerator, may be two, three, or four, depending on the chosen design. Electrostatic field with approximately constant intensity acts on ions in any stage. In general, non-relativistic dynamics is used for the description of the ion transport in tandem accelerator. Energies of accelerated ions are too low and relativistic effects cannot be commonly observed by standard experimental technique. Estimation of possible relativistic correction of ion trajectories is therefore only a matter of calculation. In this note, we briefly present such calculation. Our aim is to show how using the relativistic dynamics modifies the particles trajectory in tandem type accelerator and what parameters determine this modification.

  14. Acceleration and torque feedback for robotic control - Experimental results

    NASA Technical Reports Server (NTRS)

    Mclnroy, John E.; Saridis, George N.

    1990-01-01

    Gross motion control of robotic manipulators typically requires significant on-line computations to compensate for nonlinear dynamics due to gravity, Coriolis, centripetal, and friction nonlinearities. One controller proposed by Luo and Saridis avoids these computations by feeding back joint acceleration and torque. This study implements the controller on a Puma 600 robotic manipulator. Joint acceleration measurement is obtained by measuring linear accelerations of each joint, and deriving a computationally efficient transformation from the linear measurements to the angular accelerations. Torque feedback is obtained by using the previous torque sent to the joints. The implementation has stability problems on the Puma 600 due to the extremely high gains inherent in the feedback structure. Since these high gains excite frequency modes in the Puma 600, the algorithm is modified to decrease the gain inherent in the feedback structure. The resulting compensator is stable and insensitive to high frequency unmodeled dynamics. Moreover, a second compensator is proposed which uses acceleration and torque feedback, but still allows nonlinear terms to be fed forward. Thus, by feeding the increment in the easily calculated gravity terms forward, improved responses are obtained. Both proposed compensators are implemented, and the real time results are compared to those obtained with the computed torque algorithm.

  15. Lecture Notes on Topics in Accelerator Physics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chao, Alex W.

    These are lecture notes that cover a selection of topics, some of them under current research, in accelerator physics. I try to derive the results from first principles, although the students are assumed to have an introductory knowledge of the basics. The topics covered are: (1) Panofsky-Wenzel and Planar Wake Theorems; (2) Echo Effect; (3) Crystalline Beam; (4) Fast Ion Instability; (5) Lawson-Woodward Theorem and Laser Acceleration in Free Space; (6) Spin Dynamics and Siberian Snakes; (7) Symplectic Approximation of Maps; (8) Truncated Power Series Algebra; and (9) Lie Algebra Technique for nonlinear Dynamics. The purpose of these lectures ismore » not to elaborate, but to prepare the students so that they can do their own research. Each topic can be read independently of the others.« less

  16. The beat in laser-accelerated ion beams

    NASA Astrophysics Data System (ADS)

    Schnürer, M.; Andreev, A. A.; Abicht, F.; Bränzel, J.; Koschitzki, Ch.; Platonov, K. Yu.; Priebe, G.; Sandner, W.

    2013-10-01

    Regular modulation in the ion velocity distribution becomes detectable if intense femtosecond laser pulses with very high temporal contrast are used for target normal sheath acceleration of ions. Analytical and numerical analysis of the experimental observation associates the modulation with the half-cycle of the driving laser field period. In processes like ion acceleration, the collective and laser-frequency determined electron dynamics creates strong fields in plasma to accelerate the ions. Even the oscillatory motion of electrons and its influence on the acceleration field can dominate over smoothing effects in plasma if a high temporal contrast of the driving laser pulse is given. Acceleration parameters can be directly concluded out of the experimentally observed modulation period in ion velocity spectra. The appearance of the phenomenon at a temporal contrast of ten orders between the intensity of the pulse peak and the spontaneous amplified emission background as well as remaining intensity wings at picosecond time-scale might trigger further parameter studies with even higher contrast.

  17. Mechanical reinforcement and segmental dynamics of polymer nanocomposites

    NASA Astrophysics Data System (ADS)

    Gong, Shushan

    The addition of nanofiller into a polymer matrix will dramatically change the physical properties of polymer. The introduction of nanofiller makes the polymer more applicable in many industries, such as automobile tires, coatings, semiconductors, and packaging. The altered properties are not the simple combination of the characters from the two components. The interactions in polymer nanocomposites play an important role in determining the physical properties. This dissertation focuses on the mechanical properties of polymer nanocomposites (silica/poly-2-vinylpyridine) above their glass transition temperature Tg, as a model for automobile tires, which utilize small silica particles in crosslinked rubber far above Tg. We also investigate the impacts of the interaction between particle filler and polymer matrix on the altered mechanical properties. Dielectric relaxation spectroscopy (DRS) is used to study the glassy bound polymer layers formed around the particles. The results show evidence of the existence of immobilized polymer layers at the surface of each nanoparticle. At the same time, the thickness of the immobilized polymer layers is quantified and formed to be around 2 nm. Then we consider particles with glassy bound polymer layers are bridged together (either rubbery bridge or glassy bridge) by polymer chains and form small clusters. Clusters finally percolate to form a particle-polymer network as loading fraction increases. Rheology is used to study the network formation, and to predict the boundary of rubbery bridge and glassy bridge regimes. The distance between particles determines the type of polymer bridging. The particle spacing larger than Kuhn length makes flexible (rubbery) bridge with rheology described by a flexible Rouse model for percolation. When the spacing is shorter than the Kuhn length (~ 1nm), stiffer bridge forms instead, which is called glassy bridge. The mechanical differences between rubbery bridge and glassy bridge, and the effect of

  18. Non-Gaussian effects, space-time decoupling, and mobility bifurcation in glassy hard-sphere fluids and suspensions.

    PubMed

    Saltzman, Erica J; Schweizer, Kenneth S

    2006-12-01

    Brownian trajectory simulation methods are employed to fully establish the non-Gaussian fluctuation effects predicted by our nonlinear Langevin equation theory of single particle activated dynamics in glassy hard-sphere fluids. The consequences of stochastic mobility fluctuations associated with the space-time complexities of the transient localization and barrier hopping processes have been determined. The incoherent dynamic structure factor was computed for a range of wave vectors and becomes of an increasingly non-Gaussian form for volume fractions beyond the (naive) ideal mode coupling theory (MCT) transition. The non-Gaussian parameter (NGP) amplitude increases markedly with volume fraction and is well described by a power law in the maximum restoring force of the nonequilibrium free energy profile. The time scale associated with the NGP peak becomes much smaller than the alpha relaxation time for systems characterized by significant entropic barriers. An alternate non-Gaussian parameter that probes the long time alpha relaxation process displays a different shape, peak intensity, and time scale of its maximum. However, a strong correspondence between the classic and alternate NGP amplitudes is predicted which suggests a deep connection between the early and final stages of cage escape. Strong space-time decoupling emerges at high volume fractions as indicated by a nondiffusive wave vector dependence of the relaxation time and growth of the translation-relaxation decoupling parameter. Displacement distributions exhibit non-Gaussian behavior at intermediate times, evolving into a strongly bimodal form with slow and fast subpopulations at high volume fractions. Qualitative and semiquantitative comparisons of the theoretical results with colloid experiments, ideal MCT, and multiple simulation studies are presented.

  19. Vestibular afferent responses to linear accelerations in the alert squirrel monkey

    NASA Technical Reports Server (NTRS)

    Somps, Christopher J.; Schor, Robert H.; Tomko, David L.

    1994-01-01

    The spontaneous activity of 40 otolith afferents and 44 canal afferents was recorded in 4 alert, intact squirrel monkeys. Polarization vectors and response properties of otolith afferents were determined during static re-orientations relative to gravity and during Earth-horizontal, sinusoidal, linear oscillations. Canal afferents were tested for sensitivity to linear accelerations. For regular otolith afferents, a significant correlation between upright discharge rate and sensitivity to dynamic acceleration in the horizontal plane was observed. This correlation was not present in irregular units. The sensitivity of otolith afferents to both static tilts and dynamic linear acceleration was much greater in irregularly discharging units than in regularly discharging units. The spontaneous activity and static and dynamic response properties of regularly discharging otolith afferents were similar to those reported in barbiturate-anesthetized squirrel monkeys. Irregular afferents also had similar dynamic response properties when compared to anesthetized monkeys. However, this sample of irregular afferents in alert animals had higher resting discharge rates and greater sensitivity to static tilts. The majority of otolith polarization vectors were oriented near the horizontal in the plane of the utricular maculae; however, directions of maximum sensitivity were different during dynamic and static testing. Canal afferents were not sensitive to static tilts or linear oscillations of the head.

  20. Insulin adsorption on crystalline SiO2: Comparison between polar and nonpolar surfaces using accelerated molecular-dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nejad, Marjan A.; Mücksch, Christian; Urbassek, Herbert M.

    2017-02-01

    Adsorption of insulin on polar and nonpolar surfaces of crystalline SiO2 (cristobalite and α -quartz) is studied using molecular dynamics simulation. Acceleration techniques are used in order to sample adsorption phase space efficiently and to identify realistic adsorption conformations. We find major differences between the polar and nonpolar surfaces. Electrostatic interactions govern the adsorption on polar surfaces and can be described by the alignment of the protein dipole with the surface dipole; hence spreading of the protein on the surface is irrelevant. On nonpolar surfaces, on the other hand, van-der-Waals interaction dominates, inducing surface spreading of the protein.

  1. Generation of mesoscale magnetic fields and the dynamics of Cosmic Ray acceleration

    NASA Astrophysics Data System (ADS)

    Diamond, P. H.; Malkov, M. A.

    The problem of the cosmic ray origin is discussed in connection with their acceleration in supernova remnant shocks. The diffusive shock acceleration mechanism is reviewed and its potential to accelerate particles to the maximum energy of (presumably) galactic cosmic rays (1018eV ) is considered. It is argued that to reach such energies, a strong magnetic field at scales larger than the particle gyroradius must be created as a result of the acceleration process, itself. One specific mechanism suggested here is based on the generation of Alfven wave at the gyroradius scale with a subsequent transfer to longer scales via interaction with strong acoustic turbulence in the shock precursor. The acoustic turbulence in turn, may be generated by Drury instability or by parametric instability of the Alfven waves. The generation mechanism is modulational instability of CR generated Alfven wave packets induced, in turn, by scattering off acoustic fluctuations in the shock precursor which are generated by Drury instability.

  2. Beam-driven acceleration in ultra-dense plasma media

    DOE PAGES

    Shin, Young-Min

    2014-09-15

    Accelerating parameters of beam-driven wakefield acceleration in an extremely dense plasma column has been analyzed with the dynamic framed particle-in-cell plasma simulator, and compared with analytic calculations. In the model, a witness beam undergoes a TeV/m scale alternating potential gradient excited by a micro-bunched drive beam in a 10 25 m -3 and 1.6 x 10 28 m -3 plasma column. The acceleration gradient, energy gain, and transformer ratio have been extensively studied in quasi-linear, linear-, and blowout-regimes. The simulation analysis indicated that in the beam-driven acceleration system a hollow plasma channel offers 20 % higher acceleration gradient by enlargingmore » the channel radius (r) from 0.2 Ap to 0.6 .Ap in a blowout regime. This paper suggests a feasibility of TeV/m scale acceleration with a hollow crystalline structure (e.g. nanotubes) of high electron plasma density.« less

  3. To enhance the efficiency of a power supply circuit by the use of Fe-P-B-Nb-type ultralow loss glassy metal core

    NASA Astrophysics Data System (ADS)

    Matsumoto, H.; Urata, A.; Yamada, Y.; Makino, A.

    2009-04-01

    The inductor in a power supply is required to be capable of dealing satisfactorily with the high-current supply and to improve the power loss characteristic. A novel glassy metal powder with a chemical composition Fe77P7B13Nb3 features both a high saturated magnetic flux density of 1.3 T and a low coercive force of 2.0 A/m, which has a stable amorphous structure suitable for glassy metal composite cores. Hence there is no magnetic saturation even under a high-current supply, and it is confirmed to have significantly low magnetic loss resulting from the low coercive force. As a result of using the glassy metal alloy Fe77P7B13Nb3 powder in an inductor core, we have achieved improvement in power supply efficiency by up to roughly 2.0%. Moreover, the reduction in the standby power requirement by the improvement in the power supply efficiency in the low load current case, where the core loss occupies a high ratio in the entire loss, can be expected. Additionally, heat generation in a core is suppressed by using the low loss powder, and it becomes easy to design a temperature rise in the entire power supply circuit.

  4. Accelerating Climate Simulations Through Hybrid Computing

    NASA Technical Reports Server (NTRS)

    Zhou, Shujia; Sinno, Scott; Cruz, Carlos; Purcell, Mark

    2009-01-01

    Unconventional multi-core processors (e.g., IBM Cell B/E and NYIDIDA GPU) have emerged as accelerators in climate simulation. However, climate models typically run on parallel computers with conventional processors (e.g., Intel and AMD) using MPI. Connecting accelerators to this architecture efficiently and easily becomes a critical issue. When using MPI for connection, we identified two challenges: (1) identical MPI implementation is required in both systems, and; (2) existing MPI code must be modified to accommodate the accelerators. In response, we have extended and deployed IBM Dynamic Application Virtualization (DAV) in a hybrid computing prototype system (one blade with two Intel quad-core processors, two IBM QS22 Cell blades, connected with Infiniband), allowing for seamlessly offloading compute-intensive functions to remote, heterogeneous accelerators in a scalable, load-balanced manner. Currently, a climate solar radiation model running with multiple MPI processes has been offloaded to multiple Cell blades with approx.10% network overhead.

  5. Dynamical heterogeneity in a glass-forming ideal gas.

    PubMed

    Charbonneau, Patrick; Das, Chinmay; Frenkel, Daan

    2008-07-01

    We conduct a numerical study of the dynamical behavior of a system of three-dimensional "crosses," particles that consist of three mutually perpendicular line segments of length sigma rigidly joined at their midpoints. In an earlier study [W. van Ketel, Phys. Rev. Lett. 94, 135703 (2005)] we showed that this model has the structural properties of an ideal gas, yet the dynamical properties of a strong glass former. In the present paper we report an extensive study of the dynamical heterogeneities that appear in this system in the regime where glassy behavior sets in. On the one hand, we find that the propensity of a particle to diffuse is determined by the structure of its local environment. The local density around mobile particles is significantly less than the average density, but there is little clustering of mobile particles, and the clusters observed tend to be small. On the other hand, dynamical susceptibility results indicate that a large dynamical length scale develops even at moderate densities. This suggests that propensity and other mobility measures are an incomplete measure of the dynamical length scales in this system.

  6. Anterior foregut microbiota of the glassy-winged sharpshooter explored using deep 16S rRNA gene sequencing from individual insects

    USDA-ARS?s Scientific Manuscript database

    The glassy-winged sharpshooter (GWSS) is an invasive insect species that transmits Xylella fastidiosa, the bacterium causing Pierce’s disease of grapevine and other leaf scorch diseases. X. fastidiosa has been shown to colonize the anterior foregut (cibarium and precibarium) of sharpshooters, where ...

  7. Radioactive ion beam acceleration at MAFF

    NASA Astrophysics Data System (ADS)

    Pasini, M.; Kester, O.; Habs, D.; Groß, M.; Sieber, T.; Maier, H. J.; Assmann, W.; Krüken, R.; Faestermann, T.; Schempp, A.; Ratzinger, U.; Safvan, C. P.

    2004-12-01

    In April 2003, the German safety commission has given the final approval for the oper- ation of the high flux reactor FRM-II. This is an important step towards the development and installation of the Munich accelerator for fission fragments (MAFF), which will deliver highest intensities of neutron rich fission fragments. The acceleration chain of MAFF [1] consists of a charge breeder, which will deliver the ions with a mass to charge ratio of A/q ⩽ 6.3 irrespective of the mass range, and with a repetition rate of maximum 50 Hz. The LINAC operating at 10% duty cycle is composed of a 101.28 IH-RFQ, which will boost up the energy from 2.5 up to 300 keV/u, three IH-tanks that will deliver an energy of 5.4 MeV/u and 2 seven gap IH-resonators that are used to vary the final energy up to a maximum of 5.9 MeV/u. Currently beam dynamics revisions are in progress especially in the low energy section, since the experimental program has requested specific time structures of the beam for TOF experiments. The status of the beam dynamics studies as well as the status of the single components of the accelerator will be presented in this paper.

  8. GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential.

    PubMed

    Chen, Wenduo; Zhu, Youliang; Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

    2016-01-01

    Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures.

  9. Dynamical self-arrest in symmetric and asymmetric diblock copolymer melts using a replica approach within a local theory.

    PubMed

    Wu, Sangwook

    2009-03-01

    We investigate dynamical self-arrest in a diblock copolymer melt using a replica approach within a self-consistent local method based on dynamical mean-field theory (DMFT). The local replica approach effectively predicts (chiN)_{A} for dynamical self-arrest in a block copolymer melt for symmetric and asymmetric cases. We discuss the competition of the cubic and quartic interactions in the Landau free energy for a block copolymer melt in stabilizing a glassy state depending on the chain length. Our local replica theory provides a universal value for the dynamical self-arrest in block copolymer melts with (chiN)_{A} approximately 10.5+64N;{-3/10} for the symmetric case.

  10. Accelerated testing of composites

    NASA Technical Reports Server (NTRS)

    Papazian, H. A.

    1983-01-01

    It is shown that the Zhurkov method for testing the strength of solids can be applied to dynamic tension and to cyclic loading and provides a viable approach to accelerated testing of composites. Data from the literature are used to demonstrate a straightforward application of the method to dynamic tension of glass fiber and cyclic loading for glass/polymer, metal matrix, and graphite/epoxy composites. Zhurkov's equation can be used at relatively high loads to obtain failure times at any temperature of interest. By taking a few data points at one or two other temperatures the spectrum of failure times can be expanded to temperatures not easily accessible.

  11. Crystallization of probucol from solution and the glassy state.

    PubMed

    Kawakami, Kohsaku; Ohba, Chie

    2017-01-30

    Crystallization of probucol (PBL) from both solution and glassy solid state was investigated. In the crystallization study from solution, six solvents and three methods, i.e., evaporation, addition of a poor solvent, and cooling on ice, were used to obtain various crystal forms. In addition to common two crystal forms (forms I and II), two further forms (forms III and cyclohexane-solvate) were found in this study, and their thermodynamic relationships were determined. Forms I and II are likely to be enantiotropically related with thermodynamic transition temperature below 5°C. Isothermal crystallization studies revealed that PBL glass initially crystallized into form III between 25 and 50°C, and then transformed to form I. The isothermal crystallization appears to be a powerful option to find uncommon crystal forms. The crystallization of PBL was identified to be pressure controlled, thus the physical stability of PBL glass is higher than that of typical compounds. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Ion beam promoted lithium absorption in glassy polymeric carbon

    NASA Astrophysics Data System (ADS)

    Zimmerman, R. L.; Ila, D.; Jenkins, G. M.; Maleki, H.; Poker, D. B.

    1995-12-01

    Glassy Polymeric Carbon (GPC) samples prepared from a precursor possess accessible pore volume that depends on the heat treatment temperature [G.M. Jenkins and K. Kawamura, Polymeric Carbons - Carbon Fiber, Glass and Char (Cambridge University Press, Cambridge, 1976) p. 140]. We have shown that lithium percolates without diffusion into the accessible pores of GPC samples immersed in a molten lithium salt bath at 700°C [D. Ila, G.M. Jenkins, L.R. Holland, A.L. Evelyn and H. Jena, Vacuum 45 (1994) 451]. Ion bombardment with 10 MeV Au atoms increases the total pore volume available for lithium occupation even for samples normally impermeable to lithium. The lithium concentration depth profile is measured using Li 7(p,2α) nuclear reaction analysis. We will report on lithium percolation into GPC prepared at temperatures between 500°C and 1000°C and activated by a 10 MeV gold ion bombardment.

  13. Structural and spectroscopic studies of a commercial glassy carbon

    NASA Astrophysics Data System (ADS)

    Parker, Stewart F.; Imberti, Silvia; Callear, Samantha K.; Albers, Peter W.

    2013-12-01

    Glassy carbon is a form of carbon made by heating a phenolic resin to high temperature in an inert atmosphere. It has been suggested that it is composed of fullerene-like structures. The aim of the present work was to characterize the material using both structural (neutron diffraction and transmission electron microscopy) and spectroscopic (inelastic neutron scattering, Raman and X-ray photoelectron spectroscopies) methods. We find no evidence to support the suggestion of fullerene-like material being present to a significant extent, rather the model that emerges from all of the techniques is that the material is very like amorphous carbon, consisting of regions of small graphite-like basic structural units of partly stacked but mismatched structure with the edges terminated by hydrogen or hydroxyls. We do find evidence for the presence of a small quantity of water trapped in the network and suggest that this may account for batch-to-batch variation in properties that may occur.

  14. Chaotic dynamical aperture

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, S.Y.; Tepikian, S.

    1985-01-01

    Nonlinear magnetic forces become more important for particles in the modern large accelerators. These nonlinear elements are introduced either intentionally to control beam dynamics or by uncontrollable random errors. Equations of motion in the nonlinear Hamiltonian are usually non-integrable. Because of the nonlinear part of the Hamiltonian, the tune diagram of accelerators is a jungle. Nonlinear magnet multipoles are important in keeping the accelerator operation point in the safe quarter of the hostile jungle of resonant tunes. Indeed, all the modern accelerator designs have taken advantages of nonlinear mechanics. On the other hand, the effect of the uncontrollable random multipolesmore » should be evaluated carefully. A powerful method of studying the effect of these nonlinear multipoles is using a particle tracking calculation, where a group of test particles are tracing through these magnetic multipoles in the accelerator hundreds to millions of turns in order to test the dynamical aperture of the machine. These methods are extremely useful in the design of a large accelerator such as SSC, LEP, HERA and RHIC. These calculations unfortunately take a tremendous amount of computing time. In this review the method of determining chaotic orbit and applying the method to nonlinear problems in accelerator physics is discussed. We then discuss the scaling properties and effect of random sextupoles.« less

  15. Accelerated quantum control using superadiabatic dynamics in a solid-state lambda system

    DOE PAGES

    Zhou, Brian B.; Baksic, Alexandre; Ribeiro, Hugo; ...

    2016-11-28

    Adiabatic evolutions find widespread utility in applications to quantum state engineering1 , geometric quantum computation2 , and quantum simulation3 . Although offering desirable robustness to experimental imperfections, adiabatic techniques are susceptible to decoherence during their long operation time. A recent strategy termed ‘shortcuts to adiabaticity’ 4–10 (STA) aims to circumvent this trade-off by designing fast dynamics to reproduce the results of infinitely slow, adiabatic processes. Here, as a realization of this strategy, we implement ‘superadiabatic’ transitionless driving11 (SATD) to speed up stimulated Raman adiabatic passage1,12–15 (STIRAP) in a solid-state lambda (Λ) system. Utilizing optical transitions to a dissipative excited statemore » in the nitrogen vacancy (NV) center in diamond, we demonstrate the accelerated performance of different shortcut trajectories for population transfer and for the transfer and initialization of coherent superpositions. We reveal that SATD protocols exhibit robustness to dissipation and experimental uncertainty, and can be optimized when these effects are present. These results motivate STA as a promising tool for controlling open quantum systems comprising individual or hybrid nanomechanical, superconducting, and photonic elements in the solid state12–17.« less

  16. A novel highly selective and sensitive detection of serotonin based on Ag/polypyrrole/Cu2O nanocomposite modified glassy carbon electrode.

    PubMed

    Selvarajan, S; Suganthi, A; Rajarajan, M

    2018-06-01

    A silver/polypyrrole/copper oxide (Ag/PPy/Cu 2 O) ternary nanocomposite was prepared by sonochemical and oxidative polymerization simple way, in which Cu 2 O was decorated with Ag nanoparticles, and covered by polyprrole (PPy) layer. The as prepared materials was characterized by UV-vis-spectroscopy (UV-vis), FT-IR, X-ray diffraction (XRD), thermo-gravimetric analysis (TGA), scanning electron microscopy (SEM) with EDX, high resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). Sensing of serotonin (5HT) was evaluated electrocatalyst using polypyrrole/glassy carbon electrode (PPy/GCE), polypyrrole/copper oxide/glassy carbon electrode (PPy/Cu 2 O/GCE) and silver/polypyrrole/copper oxide/glassy carbon electrode (Ag/PPy/Cu 2 O/GCE). The Ag/PPy/Cu 2 O/GCE was electrochemically treated in 0.1MPBS solution through cyclic voltammetry (CV) and differential pulse voltammetry (DPV). The peak current response increases linearly with 5-HT concentration from 0.01 to 250 µmol L -1 and the detection limit was found to be 0.0124 μmol L -1 . It exhibits high electrocatalytic activity, satisfactory repeatability, stability, fast response and good selectivity against potentially interfering species, which suggests its potential in the development of sensitive, selective, easy-operation and low-cost serotonin sensor for practical routine analyses. The proposed method is potential to expand the possible applied range of the nanocomposite material for detection of various concerned electro active substances. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. BBU design of linear induction accelerator cells for radiography application

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shang, C.C.; Chen, Y.J.; Gaporaso, G.J.

    1997-05-06

    There is an ongoing effort to develop accelerating modules for high-current electron accelerators for advanced radiography application. Accelerating modules with low beam-cavity coupling impedances along with gap designs with acceptable field stresses comprise a set of fundamental design criteria. We examine improved cell designs which have been developed for accelerator application in several radiographic operating regimes. We evaluate interaction impedances, analyze the effects of beam structure coupling on beam dynamics (beam break-up instability and corkscrew motion). We also provide estimates of coupling through interesting new high-gradient insulators and evaluate their potential future application in induction cells.

  18. Study of strength kinetics of sand concrete system of accelerated hardening

    NASA Astrophysics Data System (ADS)

    Sharanova, A. V.; Lenkova, D. A.; Panfilova, A. D.

    2018-04-01

    Methods of calorimetric analysis are used to study the dynamics of the hydration processes of concretes with different accelerator contents. The efficiency of the isothermal calorimetry method is shown for study of strength kinetics of concrete mixtures of accelerated hardening, promising for additive technologies in civil engineering.

  19. Gravitational vacuum energy in our recently accelerating universe

    NASA Astrophysics Data System (ADS)

    Bludman, Sidney

    2009-04-01

    We review current observations of the homogeneous cosmological expansion which, because they measure only kinematic variables, cannot determine the dynamics driving the recent accelerated expansion. The minimal fit to the data, the flat ACDM model, consisting of cold dark matter and a cosmological constant, interprets 4? geometrically as a classical spacetime curvature constant of nature, avoiding any reference to quantum vacuum energy. (The observed Uehling and Casimir effects measure forces due to QED vacuum polarization, but not any quantum material vacuum energies.) An Extended Anthropic Principle, that Dark Energy and Dark Gravity be indistinguishable, selects out flat ACDM. Prospective cosmic shear and galaxy clustering observations of the growth of fluctuations are intended to test whether the 'dark energy' driving the recent cosmological acceleration is static or moderately dynamic. Even if dynamic, observational differences between an additional negative-pressure material component within general relativity (Dark Energy) and low-curvature modifications of general relativity (Dark Gravity) will be extremely small.

  20. Microscopic Chain Motion in Polymer Nanocomposites with Dynamically Asymmetric Interphases

    PubMed Central

    Senses, Erkan; Faraone, Antonio; Akcora, Pinar

    2016-01-01

    Dynamics of the interphase region between matrix and bound polymers on nanoparticles is important to understand the macroscopic rheological properties of nanocomposites. Here, we present neutron scattering investigations on nanocomposites with dynamically asymmetric interphases formed by a high-glass transition temperature polymer, poly(methyl methacrylate), adsorbed on nanoparticles and a low-glass transition temperature miscible matrix, poly(ethylene oxide). By taking advantage of selective isotope labeling of the chains, we studied the role of interfacial polymer on segmental and collective dynamics of the matrix chains from subnanoseconds to 100 nanoseconds. Our results show that the Rouse relaxation remains unchanged in a weakly attractive composite system while the dynamics significantly slows down in a strongly attractive composite. More importantly, the chains disentangle with a remarkable increase of the reptation tube size when the bound polymer is vitreous. The glassy and rubbery states of the bound polymer as temperature changes underpin the macroscopic stiffening of nanocomposites. PMID:27457056

  1. Simultaneous measurements of bulk moduli and particle dynamics in a sheared colloidal glass

    NASA Astrophysics Data System (ADS)

    Massa, Michael V.; Eisenmann, Christoph; Kim, Chanjoong; Weitz, David A.

    2007-03-01

    We present a novel study of glassy colloidal systems, using a stress-controlled rheometer in conjunction with a confocal microscope. This experimental setup combines the measurement of bulk moduli, using conventional rheology, with the ability to track the motion of individual particles, through confocal microscopy techniques. We explore the response of the system to applied shear, by simultaneously monitoring the macroscopic relaxation and microscopic particle dynamics, under conditions from the quiescent glass to a shear-melted liquid.

  2. Vibration environment - Acceleration mapping strategy and microgravity requirements for Spacelab and Space Station

    NASA Technical Reports Server (NTRS)

    Martin, Gary L.; Baugher, Charles R.; Delombard, Richard

    1990-01-01

    In order to define the acceleration requirements for future Shuttle and Space Station Freedom payloads, methods and hardware characterizing accelerations on microgravity experiment carriers are discussed. The different aspects of the acceleration environment and the acceptable disturbance levels are identified. The space acceleration measurement system features an adjustable bandwidth, wide dynamic range, data storage, and ability to be easily reconfigured and is expected to fly on the Spacelab Life Sciences-1. The acceleration characterization and analysis project describes the Shuttle acceleration environment and disturbance mechanisms, and facilitates the implementation of the microgravity research program.

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

    PubMed

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

    2017-07-14

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

  4. Electrochemical Determination of Caffeine Content in Ethiopian Coffee Samples Using Lignin Modified Glassy Carbon Electrode.

    PubMed

    Amare, Meareg; Aklog, Senait

    2017-01-01

    Lignin film was deposited at the surface of glassy carbon electrode potentiostatically. In contrast to the unmodified glassy carbon electrode, an oxidative peak with an improved current and overpotential for caffeine at modified electrode showed catalytic activity of the modifier towards oxidation of caffeine. Linear dependence of peak current on caffeine concentration in the range 6 × 10 -6 to 100 × 10 -6  mol L -1 with determination coefficient and method detection limit (LoD = 3 s/slope) of 0.99925 and 8.37 × 10 -7  mol L -1 , respectively, supplemented by recovery results of 93.79-102.17% validated the developed method. An attempt was made to determine the caffeine content of aqueous coffee extracts of Ethiopian coffees grown in four coffee cultivating localities (Wonbera, Wolega, Finoteselam, and Zegie) and hence to evaluate the correlation between users preference and caffeine content. In agreement with reported works, caffeine contents (w/w%) of 0.164 in Wonbera coffee; 0.134 in Wolega coffee; 0.097 in Finoteselam coffee; and 0.089 in Zegie coffee were detected confirming the applicability of the developed method for determination of caffeine in a complex matrix environment. The result indicated that users' highest preference for Wonbera and least preference for Zegie cultivated coffees are in agreement with the caffeine content.

  5. Design of Octupole Channel for Integrable Optics Test Accelerator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Antipov, Sergey; Carlson, Kermit; Castellotti, Riccardo

    We present the design of octupole channel for Integrable Optics Test Accelerator (IOTA). IOTA is a test accelerator at Fermilab, aimed to conduct research towards high-intensity machines. One of the goals of the project is to demonstrate high nonlinear betatron tune shifts while retaining large dynamic aperture in a realistic accelerator design. At the first stage the tune shift will be attained with a special channel of octupoles, which creates a variable octupole potential over a 1.8 m length. The channel consists of 18 identical air-cooled octupole magnets. The magnets feature a simple low-cost design, while meeting the requirements onmore » maximum gradient - up to 1.4 kG/cm³, and field quality - strength of harmonics below 1%. Numerical simulations show that the channel is capable of producing a nonlinear tune shift of 0.08 without restriction of dynamic aperture of the ring.« less

  6. GPU accelerated manifold correction method for spinning compact binaries

    NASA Astrophysics Data System (ADS)

    Ran, Chong-xi; Liu, Song; Zhong, Shuang-ying

    2018-04-01

    The graphics processing unit (GPU) acceleration of the manifold correction algorithm based on the compute unified device architecture (CUDA) technology is designed to simulate the dynamic evolution of the Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries. The feasibility and the efficiency of parallel computation on GPU have been confirmed by various numerical experiments. The numerical comparisons show that the accuracy on GPU execution of manifold corrections method has a good agreement with the execution of codes on merely central processing unit (CPU-based) method. The acceleration ability when the codes are implemented on GPU can increase enormously through the use of shared memory and register optimization techniques without additional hardware costs, implying that the speedup is nearly 13 times as compared with the codes executed on CPU for phase space scan (including 314 × 314 orbits). In addition, GPU-accelerated manifold correction method is used to numerically study how dynamics are affected by the spin-induced quadrupole-monopole interaction for black hole binary system.

  7. Electrochemical behavior of triflusal, aspirin and their metabolites at glassy carbon and boron doped diamond electrodes.

    PubMed

    Enache, Teodor Adrian; Fatibello-Filho, Orlando; Oliveira-Brett, Ana Maria

    2010-08-01

    The electrochemical behavior of triflusal (TRF) and aspirin (ASA), before and after hydrolysis in water and in alkaline medium using two different electrode surfaces, glassy carbon and boron doped diamond, was study by differential pulse voltammetry over a wide pH range. The hydrolysis products are 2-(hydroxyl)-4-(trifluoromethyl)-benzoic acid (HTB) for triflusal and salicylic acid (SA) for aspirin, which in vivo represent their main metabolites. The hydrolysis processes were also followed by spectrophotometry. The UV results showed complete hydrolysis after one hour for TRF and after two hours for ASA in alkaline solution. The glassy carbon electrode enables only indirect determination of TRF and ASA through the electrochemical detection of their hydrolysis products HTB and SA, respectively. The oxidation processes of HTB and SA are pH dependent and involve different numbers of electrons and protons. Moreover, the difference between the oxidation peak potential of SA and HTB was equal to 100 mV in the studied pH range from 1 to 8 due to the CF3 of the aromatic ring of HTB molecule. Due to its wider oxidation potential range, the boron doped diamond electrode was used to study the direct oxidation of TRF and ASA, as well as of their respective metabolites HTB and SA.

  8. Dynamic deformation analysis of light-weight mirror

    NASA Astrophysics Data System (ADS)

    Zhang, Yingtao; Cao, Xuedong; Kuang, Long; Yang, Wei

    2012-10-01

    In the process of optical dynamic target work, under the effort of the arm of dynamic target, the mirror needs to do circular motion, additional accelerated motion and uniform motion. The maximum acceleration is 10°/s2 and the maximum velocity is 30°/s. In this paper, we mostly analyze the dynamic deformation of a 600 mm honeycomb light-weight mirror of a certain dynamic target. Using the FEA (finite element analysis) method, first of all, we analyze the deformation of the light-weight mirror induced in gravity at different position; later, the dynamic deformation of light-weight mirror is analyzed in detailed. The analysis results indicate that, when the maximum acceleration is 10°/s2 and the maximum velocity is 30°/s, the centripetal force is 5% of the gravity at the equal mass, and the dynamic deformation of the mirror is 6.1% of the deformation induced by gravity.

  9. Superfluid helium sloshing dynamics induced oscillations and fluctuations of angular momentum, force and moment actuated on spacecraft driven by gravity gradient or jitter acceleration associated with slew motion

    NASA Technical Reports Server (NTRS)

    Hung, R. J.

    1994-01-01

    The generalized mathematical formulation of sloshing dynamics for partially filled liquid of cryogenic superfluid helium II in dewar containers driven by the gravity gradient and jitter accelerations associated with slew motion for the purpose to perform scientific observation during the normal spacecraft operation are investigated. An example is given with the Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) for slew motion which is responsible for the sloshing dynamics. The jitter accelerations include slew motion, spinning motion, atmospheric drag on the spacecraft, spacecraft attitude motions arising from machinery vibrations, thruster firing, pointing control of spacecraft, crew motion, etc. Explicit mathematical expressions to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics is based on the non-inertia frame spacecraft bound coordinate, and solve time-dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. The explicit mathematical expressions of boundary conditions to cover capillary force effect on the liquid-vapor interface in microgravity environments are also derived. The formulations of fluid moment and angular moment fluctuations in fluid profiles induced by the sloshing dynamics, together with fluid stress and moment fluctuations exerted on the spacecraft dewar containers have also been derived. Examples are also given for cases applicable to the AXAF-S spacecraft sloshing dynamics associated with slew motion.

  10. A new compact structure for a high intensity low-energy heavy-ion accelerator

    NASA Astrophysics Data System (ADS)

    Wang, Zhi-Jun; He, Yuan; A. Kolomiets, A.; Liu, Shu-Hui; Du, Xiao-Nan; Jia, Huan; Li, Chao; Wang, Wang-Sheng; Chen, Xi-Meng

    2013-12-01

    A new compact accelerating structure named Hybrid RFQ is proposed to accelerate a high-intensity low-energy heavy ion beam in HISCL (High Intensive heavy ion SuperConducting Linear accelerator), which is an injector of HIAF (Heavy Ion Advanced Research Facility). It is combined by an alternative series of acceleration gaps and RFQ sections. The proposed structure has a high accelerating ability compared with a conventional RFQ and is more compact than traditional DTLs. A Hybrid RFQ is designed to accelerate 238U34+ from 0.38 MeV/u to 1.33 MeV/u. The operation frequency is described to be 81.25 MHz at CW (continuous wave) mode. The design beam current is 1.0 mA. The results of beam dynamics and RF simulation of the Hybrid RFQ show that the structure has a good performance at the energy range for ion acceleration. The emittance growth is less than 5% in both directions and the RF power is less than 150 kW. In this paper, the results of beam dynamics and RF simulation of the Hybrid RFQ are presented.

  11. Low Young's modulus Ti-based porous bulk glassy alloy without cytotoxic elements.

    PubMed

    Nicoara, M; Raduta, A; Parthiban, R; Locovei, C; Eckert, J; Stoica, M

    2016-05-01

    A new a biocompatible Ti42Zr40Ta3Si15 (atomic %) porous bulk glassy alloy was produced by combination of rapid solidification and powder metallurgy techniques. Amorphous alloy ribbons were fabricated by melt spinning, i.e. extremely fast quenching the molten alloy with 10(6)K/s from T=1973K down to room temperature. The ribbons were then cryo-milled at liquid nitrogen temperature in order to produce powder, which was subsequently hot pressed. The resulting thick pellets have a porosity of about 14vol%, a high compression strength of 337MPa and a Young's modulus of about E=52GPa, values very close to those characteristic of cortical bone. Moreover, the morphology of the samples is very similar to that of cortical bone. The biocompatibility, which is due to the absence of any toxic element in the chemical composition, together with the suitable mechanical behavior, make these samples promising for orthopedic and dentistry applications. Ti-based alloys are nowadays the standard solution for biomedical implants. However, both the conventional crystalline and amorphous alloys have higher rigidity as the human bone, leading to the damage of the bone at the interface, and contains harmful elements like vanadium, aluminum, nickel or beryllium. The hierarchical porous structures based on glassy alloys with biocompatible elements is a much better alternative. This work presents for the first time the manufacturing of such porous bodies starting from Ti-based amorphous alloy ribbons, which contains only non-harmful elements. The morphology and the compressive mechanical properties of these new products are analyzed in regard with those characteristic to the cortical bone. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  12. Field calculations, single-particle tracking, and beam dynamics with space charge in the electron lens for the Fermilab Integrable Optics Test Accelerator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Noll, Daniel; Stancari, Giulio

    2015-11-17

    An electron lens is planned for the Fermilab Integrable Optics Test Accelerator as a nonlinear element for integrable dynamics, as an electron cooler, and as an electron trap to study space-charge compensation in rings. We present the main design principles and constraints for nonlinear integrable optics. A magnetic configuration of the solenoids and of the toroidal section is laid out. Singleparticle tracking is used to optimize the electron path. Electron beam dynamics at high intensity is calculated with a particle-in-cell code to estimate current limits, profile distortions, and the effects on the circulating beam. In the conclusions, we summarize themore » main findings and list directions for further work.« less

  13. Accurate and efficient spin integration for particle accelerators

    DOE PAGES

    Abell, Dan T.; Meiser, Dominic; Ranjbar, Vahid H.; ...

    2015-02-01

    Accurate spin tracking is a valuable tool for understanding spin dynamics in particle accelerators and can help improve the performance of an accelerator. In this paper, we present a detailed discussion of the integrators in the spin tracking code GPUSPINTRACK. We have implemented orbital integrators based on drift-kick, bend-kick, and matrix-kick splits. On top of the orbital integrators, we have implemented various integrators for the spin motion. These integrators use quaternions and Romberg quadratures to accelerate both the computation and the convergence of spin rotations.We evaluate their performance and accuracy in quantitative detail for individual elements as well as formore » the entire RHIC lattice. We exploit the inherently data-parallel nature of spin tracking to accelerate our algorithms on graphics processing units.« less

  14. SAMS Acceleration Measurements on MIR

    NASA Technical Reports Server (NTRS)

    Moskowitz, Milton E.; Hrovat, Kenneth; Finkelstein, Robert; Reckart, Timothy

    1997-01-01

    During NASA Increment 3 (September 1996 to January 1997), about 5 gigabytes of acceleration data were collected by the Space Acceleration Measurement System (SAMS) onboard the Russian Space Station, Mir. The data were recorded on 11 optical disks and were returned to Earth on STS-81. During this time, SAMS data were collected in the Priroda module to support the following experiments: the Mir Structural Dynamics Experiment (MiSDE) and Binary Colloidal Alloy Tests (BCAT). This report points out some of the salient features of the microgravity environment to which these experiments were exposed. Also documented are mission events of interest such as the docked phase of STS-81 operations, a Progress engine burn, attitude control thruster operation, and crew exercise. Also included are a description of the Mir module orientations, and the panel notations within the modules. This report presents an overview of the SAMS acceleration measurements recorded by 10 Hz and 100 Hz sensor heads. Variations in the acceleration environment caused by unique activities such as crew exercise and life-support fans are presented. The analyses included herein complement those presented in previous mission summary reports published by the Principal Investigator Microgravity Services (PIMS) group.

  15. Anomalous Dynamics of Water Confined in Protein-Protein and Protein-DNA Interfaces.

    PubMed

    Chong, Song-Ho; Ham, Sihyun

    2016-10-06

    Confined water often exhibits anomalous properties not observable in the bulk phase. Although water in hydrophobic confinement has been the focus of intense investigation, the behavior of water confined between hydrophilic surfaces, which are more frequently found in biological systems, has not been fully explored. Here, we investigate using molecular dynamics simulations dynamical properties of the water confined in hydrophilic protein-protein and protein-DNA interfaces. We find that the interfacial water exhibits glassy slow relaxations even at 300 K. In particular, the rotational dynamics show a logarithmic decay that was observed in glass-forming liquids at deeply supercooled states. We argue that such slow water dynamics are indeed induced by the hydrophilic binding surfaces, which is in opposition to the picture that the hydration water slaves protein motions. Our results will significantly impact the view on the role of water in biomolecular interactions.

  16. Fractional Stability of Trunk Acceleration Dynamics of Daily-Life Walking: Toward a Unified Concept of Gait Stability

    PubMed Central

    Ihlen, Espen A. F.; van Schooten, Kimberley S.; Bruijn, Sjoerd M.; Pijnappels, Mirjam; van Dieën, Jaap H.

    2017-01-01

    Over the last decades, various measures have been introduced to assess stability during walking. All of these measures assume that gait stability may be equated with exponential stability, where dynamic stability is quantified by a Floquet multiplier or Lyapunov exponent. These specific constructs of dynamic stability assume that the gait dynamics are time independent and without phase transitions. In this case the temporal change in distance, d(t), between neighboring trajectories in state space is assumed to be an exponential function of time. However, results from walking models and empirical studies show that the assumptions of exponential stability break down in the vicinity of phase transitions that are present in each step cycle. Here we apply a general non-exponential construct of gait stability, called fractional stability, which can define dynamic stability in the presence of phase transitions. Fractional stability employs the fractional indices, α and β, of differential operator which allow modeling of singularities in d(t) that cannot be captured by exponential stability. The fractional stability provided an improved fit of d(t) compared to exponential stability when applied to trunk accelerations during daily-life walking in community-dwelling older adults. Moreover, using multivariate empirical mode decomposition surrogates, we found that the singularities in d(t), which were well modeled by fractional stability, are created by phase-dependent modulation of gait. The new construct of fractional stability may represent a physiologically more valid concept of stability in vicinity of phase transitions and may thus pave the way for a more unified concept of gait stability. PMID:28900400

  17. Collisionless Shocks and Particle Acceleration.

    NASA Astrophysics Data System (ADS)

    Malkov, M.

    2016-12-01

    Collisionless shocks emerged in the 50s and 60s of the last century as an important branch of plasma physics and have remained ever since. New applications pose new challenges to our understanding of collisionless shock mechanisms. Particle acceleration in astrophysical settings, primarily studied concerning the putative origin of cosmic rays (CR) in supernova remnant (SNR) shocks, stands out with the collisionless shock mechanism being the key. Among recent laboratory applications, a laser-based tabletop proton accelerator is an affordable compact alternative to big synchrotron accelerators. The much-anticipated proof of cosmic ray (CR) acceleration in supernova remnants is hindered by our limited understanding of collisionless shock mechanisms. Over the last decade, dramatically improved observations were puzzling the theorists with unexpected discoveries. The difference between the helium/carbon and proton CR rigidity (momentum to charge ratio) spectra, seemingly inconsistent with the acceleration and propagation theories, and the perplexing positron excess in the 10-300 GeV range are just two recent examples. The latter is now also actively discussed in the particle physics and CR communities as a possible signature of decay or annihilation of hypothetical dark matter particles. By considering an initial (injection) phase of a diffusive shock acceleration mechanism, including particle reflection off the shock front - where an elemental similarity of particle dynamics does not apply - I will discuss recent suggestions of how to address the new data from the collisionless shock perspective. The backreaction of accelerated particles on the shock structure, its environment, and visibility across the electromagnetic spectrum from radio to gamma rays is another key aspect of collisionless shock that will be discussed.

  18. Electron acceleration by magnetic islands in a dynamically evolved coronal current sheet

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Shaohua, E-mail: shzhang@mail.iggcas.ac.cn; Wang, Bin; Meng, Lifei

    2016-03-25

    This work simulated the electron acceleration by magnetic islands in a drastically evolved solar coronal current sheet via the combined 2.5-dimensional (2.5D) resistive Magnetohydrodynamics (MHD) and guiding-center approximation test-particle methods. With high magnetic Reynolds number of 105, the long–thin current sheet is evolved into a chain of magnetic islands, growing in size and coalescing with each other, due to tearing instability. The acceleration of electrons is studied in one typical phase when several large magnetic islands are formed. The results show that the electrons with an initial Maxwell distribution evolve into a heavy-tailed distribution and more than 20% of themore » electrons can be accelerated higher than 200 keV within 0.1 second and some of them can even be energized up to MeV ranges. The most energetic electrons have a tendency to be around the outer regions of the magnetic islands or to be located in the small secondary magnetic islands. We find that the acceleration and spatial distributions of the energetic electrons is caused by the trapping effect of the magnetic islands and the distributions of the parallel electric field E{sub p}.« less

  19. Structure and Entanglement Factors on Dynamics of Polymer-Grafted Nanoparticles

    DOE PAGES

    Liu, Siqi; Senses, Erkan; Jiao, Yang; ...

    2016-04-15

    Nanoparticles functionalized with long polymer chains at low graft density are interesting systems to study structure–dynamic relationships in polymer nanocomposites since they are shown to aggregate into strings in both solution and melts and also into spheres and branched aggregates in the presence of free polymer chains. Our work investigates structure and entanglement effects in composites of polystyrene-grafted iron oxide nanoparticles by measuring particle relaxations using X-ray photon correlation spectroscopy. And for particles within highly ordered strings and aggregated systems, they experience a dynamically heterogeneous environment displaying hyperdiffusive relaxation commonly observed in jammed soft glassy systems. Furthermore, particle dynamics ismore » diffusive for branched aggregated structures which could be caused by less penetration of long matrix chains into brushes. These results suggest that particle motion is dictated by the strong interactions of chains grafted at low density with the host matrix polymer.« less

  20. Acoustic dynamics of supercooled indomethacin probed by Brillouin light scattering.

    PubMed

    De Panfilis, S; Pogna, E A A; Virga, A; Scopigno, T

    2014-07-21

    Acoustics dynamics of the molecular glass-former indomethacin (IMC) have been investigated by Brillouin light scattering (BLS) at GHz frequencies. Elastic response of the system has been tracked from the melting temperature down to the glass transition through the supercooled liquid. Both the structural arrest and the vibrational dynamics are described by modeling the experimentally determined dynamic structure factor within the framework of the Langevin equation, through a simplified choice of memory function which allows one to determine sound velocity and the acoustic attenuation coefficient as a function of temperature. The density fluctuation spectra in the glassy phase, as probed by BLS, are compared with time-domain results from photoacoustics experiments. The arising scenario is discussed in the context of current literature reporting inelastic X-ray scattering and BLS in platelet geometry. The link between the probed elastic properties and the non-ergodicity factor of the glass phase is finally scrutinized.

  1. Electron and Ion Acceleration Associated with Magnetotail Reconnection

    NASA Astrophysics Data System (ADS)

    Liang, Haoming

    This dissertation is dedicated to understanding electron and ion acceleration associated with magnetotail reconnection during substorms by using numerical simulations. Electron dynamics were investigated by using the UCLA global magnetohydrodynamic (MHD) model and large scale kinetic (LSK) simulations. The neutral line configurations and magnetotail flows modify the amounts of the adiabatic and non-adiabatic acceleration that electrons undergo. This causes marked differences in the temperature anisotropy for different substorms. In particular, one substorm event analyzed shows T⊥ > T∥ (T⊥ / T ∥ ≈ 2.3)at -10RE while another shows T ∥ > T⊥ (T ⊥ / T∥ ≈ 0.8), where T⊥ and T∥ (second order moments of the distribution functions) are defined with respect to the magnetic field. These differences determine the subsequent acceleration of the energetic electrons in the inner magnetosphere. Whether the acceleration is mostly parallel or perpendicular is determined by the location of dayside reconnection. A 2.5D implicit Particle-in-Cell simulation was used to study the effects produced by oxygen ions on magnetotail reconnection, and the associated acceleration of protons and oxygen ions. The inertia of oxygen ions reduces the reconnection rate and slows down the earthward propagation of dipolarization fronts (DFs). An ambipolar electric field in the oxygen diffusion region contributes to the smaller reconnection rate. This change in the reconnection rate affects the ion acceleration. In particular 67% of protons and 58% of oxygen ions were accelerated in the exhaust (between the X-point and the DF) in a simulation corresponding to a magnetic storm in which there was a 50% concentration of oxygen ions. In addition, 42% of lobe oxygen-ions are accelerated locally by the Hall electric field, far away from the X-point without entering the exhaust. Protons at the same locations experience Ex B drift. This finding extends previous knowledge that oxygen and

  2. Synergia: an accelerator modeling tool with 3-D space charge

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Amundson, James F.; Spentzouris, P.; /Fermilab

    2004-07-01

    High precision modeling of space-charge effects, together with accurate treatment of single-particle dynamics, is essential for designing future accelerators as well as optimizing the performance of existing machines. We describe Synergia, a high-fidelity parallel beam dynamics simulation package with fully three dimensional space-charge capabilities and a higher order optics implementation. We describe the computational techniques, the advanced human interface, and the parallel performance obtained using large numbers of macroparticles. We also perform code benchmarks comparing to semi-analytic results and other codes. Finally, we present initial results on particle tune spread, beam halo creation, and emittance growth in the Fermilab boostermore » accelerator.« less

  3. A facile synthesis of dynamic, shape-changing polymer particles.

    PubMed

    Klinger, Daniel; Wang, Cynthia X; Connal, Luke A; Audus, Debra J; Jang, Se Gyu; Kraemer, Stephan; Killops, Kato L; Fredrickson, Glenn H; Kramer, Edward J; Hawker, Craig J

    2014-07-01

    We herein report a new facile strategy to ellipsoidal block copolymer nanoparticles that exhibit a pH-triggered anistropic swelling profile. In a first step, elongated particles with an axially stacked lamellae structure are selectively prepared by utilizing functional surfactants to control the phase separation of symmetric polystyrene-b-poly(2-vinylpyridine) (PS-b-P2VP) in dispersed droplets. In a second step, the dynamic shape change is realized by cross-linking the P2VP domains, thereby connecting glassy PS discs with pH-sensitive hydrogel actuators. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Simulations of Biased Agonists in the β2 Adrenergic Receptor with Accelerated Molecular Dynamics

    PubMed Central

    2013-01-01

    The biased agonism of the G protein-coupled receptors (GPCRs), where in addition to a traditional G protein-signaling pathway a GPCR promotes intracellular signals though β-arrestin, is a novel paradigm in pharmacology. Biochemical and biophysical studies have suggested that a GPCR forms a distinct ensemble of conformations signaling through the G protein and β-arrestin. Here we report on the dynamics of the β2 adrenergic receptor bound to the β-arrestin and G protein-biased agonists and the empty receptor to further characterize the receptor conformational changes caused by biased agonists. We use conventional and accelerated molecular dynamics (aMD) simulations to explore the conformational transitions of the GPCR from the active state to the inactive state. We found that aMD simulations enable monitoring of the transition within the nanosecond time scale while capturing the known microscopic characteristics of the inactive states, such as the ionic lock, the inward position of F6.44, and water clusters. Distinct conformational states are shown to be stabilized by each biased agonist. In particular, in simulations of the receptor with the β-arrestin-biased agonist N-cyclopentylbutanepherine, we observe a different pattern of motions in helix 7 when compared to simulations with the G protein-biased agonist salbutamol that involves perturbations of the network of interactions within the NPxxY motif. Understanding the network of interactions induced by biased ligands and the subsequent receptor conformational shifts will lead to development of more efficient drugs. PMID:23879802

  5. Λ CDM is Consistent with SPARC Radial Acceleration Relation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Keller, B. W.; Wadsley, J. W., E-mail: kellerbw@mcmaster.ca

    2017-01-20

    Recent analysis of the Spitzer Photometry and Accurate Rotation Curve (SPARC) galaxy sample found a surprisingly tight relation between the radial acceleration inferred from the rotation curves and the acceleration due to the baryonic components of the disk. It has been suggested that this relation may be evidence for new physics, beyond Λ CDM . In this Letter, we show that 32 galaxies from the MUGS2 match the SPARC acceleration relation. These cosmological simulations of star-forming, rotationally supported disks were simulated with a WMAP3 Λ CDM cosmology, and match the SPARC acceleration relation with less scatter than the observational data.more » These results show that this acceleration relation is a consequence of dissipative collapse of baryons, rather than being evidence for exotic dark-sector physics or new dynamical laws.« less

  6. GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

    PubMed Central

    Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

    2016-01-01

    Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures. PMID:26986851

  7. Investigations of Beam Dynamics Issues at Current and Future Hadron Accelerators

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ellison, James; Lau, Stephen; Heinemann, Klaus

    Final Report Abstract for DE-FG02-99ER4110, May 15, 2011- October 15, 2014 There is a synergy between the fields of Beam Dynamics (BD) in modern particle accelerators and Applied Mathematics (AMa). We have formulated significant problems in BD and have developed and applied tools within the contexts of dynamical systems, topological methods, numerical analysis and scientific computing, probability and stochastic processes, and mathematical statistics. We summarize the three main areas of our AMa work since 2011. First, we continued our study of Vlasov-Maxwell systems. Previously, we developed a state of the art algorithm and code (VM3@A) to calculate coherent synchrotron radiationmore » in single pass systems. In this cycle we carefully analyzed the major expense, namely the integral-over-history (IOH), and developed two approaches to speed up integration. The first strategy uses a representation of the Bessel function J0 in terms of exponentials. The second relies on “local sequences” developed recently for radiation boundary conditions, which are used to reduce computational domains. Although motivated by practicality, both strategies involve interesting and rather deep analysis and approximation theory. As an alternative to VM3@A, we are integrating Maxwell’s equations by a time-stepping method, bypass- ing the IOH, using a Discontinuous Galerkin (DG) method. DG is a generalization of Finite Element and Finite Volume methods. It is spectrally convergent, unlike the commonly used Finite Difference methods, and can handle complicated vacuum chamber geometries. We have applied this in several contexts and have obtained very nice results including an explanation of an experiment at the Canadian Light Source, where the geometry is quite complex. Second, we continued our study of spin dynamics in storage rings. There is much current and proposed activity where spin polarized beams are being used in testing the Standard Model and its modifications. Our work has

  8. The Chaplygin Sleigh with Parametric Excitation: Chaotic Dynamics and Nonholonomic Acceleration

    NASA Astrophysics Data System (ADS)

    Bizyaev, Ivan A.; Borisov, Alexey V.; Mamaev, Ivan S.

    2017-12-01

    This paper is concerned with the Chaplygin sleigh with time-varying mass distribution (parametric excitation). The focus is on the case where excitation is induced by a material point that executes periodic oscillations in a direction transverse to the plane of the knife edge of the sleigh. In this case, the problem reduces to investigating a reduced system of two first-order equations with periodic coefficients, which is similar to various nonlinear parametric oscillators. Depending on the parameters in the reduced system, one can observe different types of motion, including those accompanied by strange attractors leading to a chaotic (diffusion) trajectory of the sleigh on the plane. The problem of unbounded acceleration (an analog of Fermi acceleration) of the sleigh is examined in detail. It is shown that such an acceleration arises due to the position of the moving point relative to the line of action of the nonholonomic constraint and the center of mass of the platform. Various special cases of existence of tensor invariants are found.

  9. Absence of a fundamental acceleration scale in galaxies

    NASA Astrophysics Data System (ADS)

    Rodrigues, Davi C.; Marra, Valerio; del Popolo, Antonino; Davari, Zahra

    2018-06-01

    Dark matter is currently one of the main mysteries of the Universe. There is much strong indirect evidence that supports its existence, but there is yet no sign of a direct detection1-3. Moreover, at the scale of galaxies, there is tension between the theoretically expected dark matter distribution and its indirectly observed distribution4-7. Therefore, phenomena associated with dark matter have a chance of serving as a window towards new physics. The radial acceleration relation8,9 confirms that a non-trivial acceleration scale a0 can be found from the internal dynamics of several galaxies. The existence of such a scale is not obvious as far as the standard cosmological model is concerned10,11, and it has been interpreted as a possible sign of modified gravity12,13. Here, we consider 193 high-quality disk galaxies and, using Bayesian inference, show that the probability of existence of a fundamental acceleration is essentially 0: the null hypothesis is rejected at more than 10σ. We conclude that a0 is of emergent nature. In particular, the modified Newtonian dynamics theory14-17—a well-known alternative to dark matter based on the existence of a fundamental acceleration scale—or any other theory that behaves like it at galactic scales, is ruled out as a fundamental theory for galaxies at more than 10σ.

  10. Sensor fusion for structural tilt estimation using an acceleration-based tilt sensor and a gyroscope

    NASA Astrophysics Data System (ADS)

    Liu, Cheng; Park, Jong-Woong; Spencer, B. F., Jr.; Moon, Do-Soo; Fan, Jiansheng

    2017-10-01

    A tilt sensor can provide useful information regarding the health of structural systems. Most existing tilt sensors are gravity/acceleration based and can provide accurate measurements of static responses. However, for dynamic tilt, acceleration can dramatically affect the measured responses due to crosstalk. Thus, dynamic tilt measurement is still a challenging problem. One option is to integrate the output of a gyroscope sensor, which measures the angular velocity, to obtain the tilt; however, problems arise because the low-frequency sensitivity of the gyroscope is poor. This paper proposes a new approach to dynamic tilt measurements, fusing together information from a MEMS-based gyroscope and an acceleration-based tilt sensor. The gyroscope provides good estimates of the tilt at higher frequencies, whereas the acceleration measurements are used to estimate the tilt at lower frequencies. The Tikhonov regularization approach is employed to fuse these measurements together and overcome the ill-posed nature of the problem. The solution is carried out in the frequency domain and then implemented in the time domain using FIR filters to ensure stability. The proposed method is validated numerically and experimentally to show that it performs well in estimating both the pseudo-static and dynamic tilt measurements.

  11. Electronic Transport Behaviors due to Charge Density Waves in Ni-Nb-Zr-H Glassy Alloys

    NASA Astrophysics Data System (ADS)

    Fukuhara, Mikio; Umemori, Yoshimasa

    2013-11-01

    The amorphous Ni-Nb-Zr-H glassy alloy containing subnanometer-sized icosahedral Zr5 Nb5Ni3 clusters exhibited four types of electronic phenomena: a metal/insulator transition, an electric current-induced voltage oscillation (Coulomb oscillation), giant capacitor behavior and an electron avalanche with superior resistivity. These findings could be excluded by charge density waves that the low-dimensional component of clusters, in which the atoms are lined up in chains along the [130] direction, plays important roles in various electron transport phenomena.

  12. Combining Diffusive Shock Acceleration with Acceleration by Contracting and Reconnecting Small-scale Flux Ropes at Heliospheric Shocks

    NASA Astrophysics Data System (ADS)

    le Roux, J. A.; Zank, G. P.; Webb, G. M.; Khabarova, O. V.

    2016-08-01

    Computational and observational evidence is accruing that heliospheric shocks, as emitters of vorticity, can produce downstream magnetic flux ropes and filaments. This led Zank et al. to investigate a new paradigm whereby energetic particle acceleration near shocks is a combination of diffusive shock acceleration (DSA) with downstream acceleration by many small-scale contracting and reconnecting (merging) flux ropes. Using a model where flux-rope acceleration involves a first-order Fermi mechanism due to the mean compression of numerous contracting flux ropes, Zank et al. provide theoretical support for observations that power-law spectra of energetic particles downstream of heliospheric shocks can be harder than predicted by DSA theory and that energetic particle intensities should peak behind shocks instead of at shocks as predicted by DSA theory. In this paper, a more extended formalism of kinetic transport theory developed by le Roux et al. is used to further explore this paradigm. We describe how second-order Fermi acceleration, related to the variance in the electromagnetic fields produced by downstream small-scale flux-rope dynamics, modifies the standard DSA model. The results show that (I) this approach can qualitatively reproduce observations of particle intensities peaking behind the shock, thus providing further support for the new paradigm, and (II) stochastic acceleration by compressible flux ropes tends to be more efficient than incompressible flux ropes behind shocks in modifying the DSA spectrum of energetic particles.

  13. Differences in Stylet Penetration Behaviors of Glassy-winged Sharpshooters on Xylella-Resistant Vitis candicans vs. Susceptible Vitis vinifera cv. ‘Chardonnay’

    USDA-ARS?s Scientific Manuscript database

    Electrical penetration graph (EPG) monitoring was used to compare stylet penetration behaviors of glassy-winged sharpshooter (GWSS), a vector of Xylella fastidiosa (Xf), on Xf-resistant Vitis candicans grape vs. susceptible V. vinifera cv. ‘Chardonnay.’ Frequency of occurrence of X waves (represent...

  14. Radially dependent angular acceleration of twisted light.

    PubMed

    Webster, Jason; Rosales-Guzmán, Carmelo; Forbes, Andrew

    2017-02-15

    While photons travel in a straight line at constant velocity in free space, the intensity profile of structured light may be tailored for acceleration in any degree of freedom. Here we propose a simple approach to control the angular acceleration of light. Using Laguerre-Gaussian modes as our twisted beams carrying orbital angular momentum, we show that superpositions of opposite handedness result in a radially dependent angular acceleration as they pass through a focus (waist plane). Due to conservation of orbital angular momentum, we find that propagation dynamics are complex despite the free-space medium: the outer part of the beam (rings) rotates in an opposite direction to the inner part (petals), and while the outer part accelerates, the inner part decelerates. We outline the concepts theoretically and confirm them experimentally. Such exotic structured light beams are topical due to their many applications, for instance in optical trapping and tweezing, metrology, and fundamental studies in optics.

  15. Large-Scale Conformational Changes of Trypanosoma cruzi Proline Racemase Predicted by Accelerated Molecular Dynamics Simulation

    PubMed Central

    McCammon, J. Andrew

    2011-01-01

    Chagas' disease, caused by the protozoan parasite Trypanosoma cruzi (T. cruzi), is a life-threatening illness affecting 11–18 million people. Currently available treatments are limited, with unacceptable efficacy and safety profiles. Recent studies have revealed an essential T. cruzi proline racemase enzyme (TcPR) as an attractive candidate for improved chemotherapeutic intervention. Conformational changes associated with substrate binding to TcPR are believed to expose critical residues that elicit a host mitogenic B-cell response, a process contributing to parasite persistence and immune system evasion. Characterization of the conformational states of TcPR requires access to long-time-scale motions that are currently inaccessible by standard molecular dynamics simulations. Here we describe advanced accelerated molecular dynamics that extend the effective simulation time and capture large-scale motions of functional relevance. Conservation and fragment mapping analyses identified potential conformational epitopes located in the vicinity of newly identified transient binding pockets. The newly identified open TcPR conformations revealed by this study along with knowledge of the closed to open interconversion mechanism advances our understanding of TcPR function. The results and the strategy adopted in this work constitute an important step toward the rationalization of the molecular basis behind the mitogenic B-cell response of TcPR and provide new insights for future structure-based drug discovery. PMID:22022240

  16. Large-scale conformational changes of Trypanosoma cruzi proline racemase predicted by accelerated molecular dynamics simulation.

    PubMed

    de Oliveira, César Augusto F; Grant, Barry J; Zhou, Michelle; McCammon, J Andrew

    2011-10-01

    Chagas' disease, caused by the protozoan parasite Trypanosoma cruzi (T. cruzi), is a life-threatening illness affecting 11-18 million people. Currently available treatments are limited, with unacceptable efficacy and safety profiles. Recent studies have revealed an essential T. cruzi proline racemase enzyme (TcPR) as an attractive candidate for improved chemotherapeutic intervention. Conformational changes associated with substrate binding to TcPR are believed to expose critical residues that elicit a host mitogenic B-cell response, a process contributing to parasite persistence and immune system evasion. Characterization of the conformational states of TcPR requires access to long-time-scale motions that are currently inaccessible by standard molecular dynamics simulations. Here we describe advanced accelerated molecular dynamics that extend the effective simulation time and capture large-scale motions of functional relevance. Conservation and fragment mapping analyses identified potential conformational epitopes located in the vicinity of newly identified transient binding pockets. The newly identified open TcPR conformations revealed by this study along with knowledge of the closed to open interconversion mechanism advances our understanding of TcPR function. The results and the strategy adopted in this work constitute an important step toward the rationalization of the molecular basis behind the mitogenic B-cell response of TcPR and provide new insights for future structure-based drug discovery.

  17. VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.

    PubMed

    Balmith, Marissa; Soliman, Mahmoud E S

    2017-03-01

    The first account of the dynamic features of the loop region of VP40 of the Ebola virus was studied using accelerated molecular dynamics simulations and reported herein. Among the proteins of the Ebola virus, the matrix protein (VP40) plays a significant role in the virus lifecycle thereby making it a promising therapeutic target. Of interest is the newly elucidated N-terminal domain loop region of VP40 comprising residues K127, T129, and N130 which when mutated to alanine have demonstrated an unrecognized role for N-terminal domain-plasma membrane interaction for efficient VP40-plasma membrane localization, oligomerization, matrix assembly, and egress. The molecular understanding of the conformational features of VP40 in complex with a known inhibitor still remains elusive. Using accelerated molecular dynamics approaches, we conducted a comparative study on VP40 apo and bound systems to understand the conformational features of VP40 at the molecular level and to determine the effect of inhibitor binding with the aid of a number of post-dynamic analytical tools. Significant features were seen in the presence of an inhibitor as per molecular mechanics/generalized born surface area binding free energy calculations. Results revealed that inhibitor binding to VP40 reduces the flexibility and mobility of the protein as supported by root mean square fluctuation and root mean square deviation calculations. The study revealed a characteristic "twisting" motion and coiling of the loop region of VP40 accompanied by conformational changes in the dimer interface upon inhibitor binding. We believe that results presented in this study will ultimately provide useful insight into the binding landscape of VP40 which could assist researchers in the discovery of potent Ebola virus inhibitors for anti-Ebola therapies.

  18. Static and dynamic parasitic magnetizations and their control in superconducting accelerator dipoles

    NASA Astrophysics Data System (ADS)

    Collings, E. W.; Sumption, M. D.

    2001-05-01

    Long dipole magnets guide the particle beams in synchrotron-type high energy accelerators. In principal Cu-wound DC-excited dipoles could be designed to deliver a very uniform transverse bore field, i.e. with small or negligible harmonic (multipolar) distortion. But if the Cu is replaced by (a) superconducting strand that is (b) wound into a Rutherford cable carrying a time-varying transport current, extra magnetizations present within the windings cause distortions of the otherwise uniform field. The static (persistent-current) strand magnetization can be reduced by reducing the filament diameter, and the residue compensated or corrected by strategically placed active or passive components. The cable’s interstrand coupling currents can be controlled by increasing the interstrand contact resistance by: adjusting the level of native oxidation of the strand, coating it, or by inserting a ribbon-like core into the cable itself. Methods of locally compensating the magnetization of NbTi and Nb 3Sn strand and cable are discussed, progress in coupling-current suppression through the use of coatings and cores is reviewed, and a method of simultaneously reducing both the static and dynamic magnetizations of a NbTi cable by means of a thin Ni core is suggested.

  19. Acceleration modules in linear induction accelerators

    NASA Astrophysics Data System (ADS)

    Wang, Shao-Heng; Deng, Jian-Jun

    2014-05-01

    The Linear Induction Accelerator (LIA) is a unique type of accelerator that is capable of accelerating kilo-Ampere charged particle current to tens of MeV energy. The present development of LIA in MHz bursting mode and the successful application into a synchrotron have broadened LIA's usage scope. Although the transformer model is widely used to explain the acceleration mechanism of LIAs, it is not appropriate to consider the induction electric field as the field which accelerates charged particles for many modern LIAs. We have examined the transition of the magnetic cores' functions during the LIA acceleration modules' evolution, distinguished transformer type and transmission line type LIA acceleration modules, and re-considered several related issues based on transmission line type LIA acceleration module. This clarified understanding should help in the further development and design of LIA acceleration modules.

  20. Electron linear accelerator system for natural rubber vulcanization

    NASA Astrophysics Data System (ADS)

    Rimjaem, S.; Kongmon, E.; Rhodes, M. W.; Saisut, J.; Thongbai, C.

    2017-09-01

    Development of an electron accelerator system, beam diagnostic instruments, an irradiation apparatus and electron beam processing methodology for natural rubber vulcanization is underway at the Plasma and Beam Physics Research Facility, Chiang Mai University, Thailand. The project is carried out with the aims to improve the qualities of natural rubber products. The system consists of a DC thermionic electron gun, 5-cell standing-wave radio-frequency (RF) linear accelerator (linac) with side-coupling cavities and an electron beam irradiation apparatus. This system is used to produce electron beams with an adjustable energy between 0.5 and 4 MeV and a pulse current of 10-100 mA at a pulse repetition rate of 20-400 Hz. An average absorbed dose between 160 and 640 Gy is expected to be archived for 4 MeV electron beam when the accelerator is operated at 400 Hz. The research activities focus firstly on assembling of the accelerator system, study on accelerator properties and electron beam dynamic simulations. The resonant frequency of the RF linac in π/2 operating mode is 2996.82 MHz for the operating temperature of 35 °C. The beam dynamic simulations were conducted by using the code ASTRA. Simulation results suggest that electron beams with an average energy of 4.002 MeV can be obtained when the linac accelerating gradient is 41.7 MV/m. The rms transverse beam size and normalized rms transverse emittance at the linac exit are 0.91 mm and 10.48 π mm·mrad, respectively. This information can then be used as the input data for Monte Carlo simulations to estimate the electron beam penetration depth and dose distribution in the natural rubber latex. The study results from this research will be used to define optimal conditions for natural rubber vulcanization with different electron beam energies and doses. This is very useful for development of future practical industrial accelerator units.