Structure and dynamics of a silica melt in neutral confinement

NASA Astrophysics Data System (ADS)

Geske, Julian; Drossel, Barbara; Vogel, Michael

2017-04-01

We analyze the effects of spatial confinement on viscous silica using molecular dynamics simulations. For this purpose, we prepare a silica melt in a cylindrical pore, which is produced by pinning appropriate fractions of silicon and oxygen atoms in a bulk system after an equilibration period. In this way, the structure of the confined silica melt remains unaffected, while the confinement has a strong impact on the dynamics. We find that the structural relaxation of viscous silica is slowed down according to a double exponential law when approaching the pore wall. Moreover, we observe that static density correlations exist in the vicinity of the pore wall. Based on these effects, we determine dynamical and structural length scales of the silica melt. Both length scales show a similar increase upon cooling, with values on the order of the next-neighbor distances in the studied temperature range. Interestingly, we find no evidence that the growth of the length scales is affected by a fragile-to-strong transition of the silica melt. This observation casts serious doubts on the relevance of these length scales for the structural relaxation, at least for the studied glass former.

Structure and dynamics of a silica melt in neutral confinement.

PubMed

Geske, Julian; Drossel, Barbara; Vogel, Michael

2017-04-07

We analyze the effects of spatial confinement on viscous silica using molecular dynamics simulations. For this purpose, we prepare a silica melt in a cylindrical pore, which is produced by pinning appropriate fractions of silicon and oxygen atoms in a bulk system after an equilibration period. In this way, the structure of the confined silica melt remains unaffected, while the confinement has a strong impact on the dynamics. We find that the structural relaxation of viscous silica is slowed down according to a double exponential law when approaching the pore wall. Moreover, we observe that static density correlations exist in the vicinity of the pore wall. Based on these effects, we determine dynamical and structural length scales of the silica melt. Both length scales show a similar increase upon cooling, with values on the order of the next-neighbor distances in the studied temperature range. Interestingly, we find no evidence that the growth of the length scales is affected by a fragile-to-strong transition of the silica melt. This observation casts serious doubts on the relevance of these length scales for the structural relaxation, at least for the studied glass former.

Excess entropy scaling for the segmental and global dynamics of polyethylene melts.

PubMed

Voyiatzis, Evangelos; Müller-Plathe, Florian; Böhm, Michael C

2014-11-28

The range of validity of the Rosenfeld and Dzugutov excess entropy scaling laws is analyzed for unentangled linear polyethylene chains. We consider two segmental dynamical quantities, i.e. the bond and the torsional relaxation times, and two global ones, i.e. the chain diffusion coefficient and the viscosity. The excess entropy is approximated by either a series expansion of the entropy in terms of the pair correlation function or by an equation of state for polymers developed in the context of the self associating fluid theory. For the whole range of temperatures and chain lengths considered, the two estimates of the excess entropy are linearly correlated. The scaled bond and torsional relaxation times fall into a master curve irrespective of the chain length and the employed scaling scheme. Both quantities depend non-linearly on the excess entropy. For a fixed chain length, the reduced diffusion coefficient and viscosity scale linearly with the excess entropy. An empirical reduction to a chain length-independent master curve is accessible for both dynamic quantities. The Dzugutov scheme predicts an increased value of the scaled diffusion coefficient with increasing chain length which contrasts physical expectations. The origin of this trend can be traced back to the density dependence of the scaling factors. This finding has not been observed previously for Lennard-Jones chain systems (Macromolecules, 2013, 46, 8710-8723). Thus, it limits the applicability of the Dzugutov approach to polymers. In connection with diffusion coefficients and viscosities, the Rosenfeld scaling law appears to be of higher quality than the Dzugutov approach. An empirical excess entropy scaling is also proposed which leads to a chain length-independent correlation. It is expected to be valid for polymers in the Rouse regime.

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes

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

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes

DOE PAGES

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.; ...

2017-06-21

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Coarsening of stripe patterns: variations with quench depth and scaling.

PubMed

Tripathi, Ashwani K; Kumar, Deepak

2015-02-01

The coarsening of stripe patterns when the system is evolved from random initial states is studied by varying the quench depth ε, which is a measure of distance from the transition point of the stripe phase. The dynamics of the growth of stripe order, which is characterized by two length scales, depends on the quench depth. The growth exponents of the two length scales vary continuously with ε. The decay exponents for free energy, stripe curvature, and densities of defects like grain boundaries and dislocations also show similar variation. This implies a breakdown of the standard picture of nonequilibrium dynamical scaling. In order to understand the variations with ε we propose an additional scaling with a length scale dependent on ε. The main contribution to this length scale comes from the "pinning potential," which is unique to systems where the order parameter is spatially periodic. The periodic order parameter gives rise to an ε-dependent potential, which can pin defects like grain boundaries, dislocations, etc. This additional scaling provides a compact description of variations of growth exponents with quench depth in terms of just one exponent for each of the length scales. The relaxation of free energy, stripe curvature, and the defect densities have also been related to these length scales. The study is done at zero temperature using Swift-Hohenberg equation in two dimensions.

Correlation lengths in hydrodynamic models of active nematics.

PubMed

Hemingway, Ewan J; Mishra, Prashant; Marchetti, M Cristina; Fielding, Suzanne M

2016-09-28

We examine the scaling with activity of the emergent length scales that control the nonequilibrium dynamics of an active nematic liquid crystal, using two popular hydrodynamic models that have been employed in previous studies. In both models we find that the chaotic spatio-temporal dynamics in the regime of fully developed active turbulence is controlled by a single active scale determined by the balance of active and elastic stresses, regardless of whether the active stress is extensile or contractile in nature. The observed scaling of the kinetic energy and enstrophy with activity is consistent with our single-length scale argument and simple dimensional analysis. Our results provide a unified understanding of apparent discrepancies in the previous literature and demonstrate that the essential physics is robust to the choice of model.

Cycles, scaling and crossover phenomenon in length of the day (LOD) time series

NASA Astrophysics Data System (ADS)

Telesca, Luciano

2007-06-01

The dynamics of the temporal fluctuations of the length of the day (LOD) time series from January 1, 1962 to November 2, 2006 were investigated. The power spectrum of the whole time series has revealed annual, semi-annual, decadal and daily oscillatory behaviors, correlated with oceanic-atmospheric processes and interactions. The scaling behavior was analyzed by using the detrended fluctuation analysis (DFA), which has revealed two different scaling regimes, separated by a crossover timescale at approximately 23 days. Flicker-noise process can describe the dynamics of the LOD time regime involving intermediate and long timescales, while Brownian dynamics characterizes the LOD time series for small timescales.

Does a Growing Static Length Scale Control the Glass Transition?

NASA Astrophysics Data System (ADS)

Wyart, Matthieu; Cates, Michael E.

2017-11-01

Several theories of the glass transition propose that the structural relaxation time τα is controlled by a growing static length scale ξ that is determined by the free energy landscape but not by the local dynamic rules governing its exploration. We argue, based on recent simulations using particle-radius-swap dynamics, that only a modest factor in the increase in τα on approach to the glass transition may stem from the growth of a static length, with a vastly larger contribution attributable, instead, to a slowdown of local dynamics. This reinforces arguments that we base on the observed strong coupling of particle diffusion and density fluctuations in real glasses.

In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale

DOE PAGES

Anunciado, Divina B.; Nyugen, Vyncent P.; Hurst, Gregory B.; ...

2017-04-07

Selectively labeled GroEL protein was produced in living deuterated bacterial cells to enhance its neutron scattering signal above that of the intracellular milieu. Quasi-elastic neutron scattering shows that the in-cell diffusion coefficient of GroEL was (4.7 ± 0.3) × 10 –12 m 2/s, a factor of 4 slower than its diffusion coefficient in buffer solution. Furthermore, for internal protein dynamics we see a relaxation time of (65 ± 6) ps, a factor of 2 slower compared to the protein in solution. Comparison to the literature suggests that the effective diffusivity of proteins depends on the length and time scale beingmore » probed. Retardation of in-cell diffusion compared to the buffer becomes more significant with the increasing probe length scale, suggesting that intracellular diffusion of biomolecules is nonuniform over the cellular volume. This approach outlined here enables investigation of protein dynamics within living cells to open up new lines of research using “in-cell neutron scattering” to study the dynamics of complex biomolecular systems.« less

In Vivo Protein Dynamics on the Nanometer Length Scale and Nanosecond Time Scale

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

Anunciado, Divina B.; Nyugen, Vyncent P.; Hurst, Gregory B.

Selectively labeled GroEL protein was produced in living deuterated bacterial cells to enhance its neutron scattering signal above that of the intracellular milieu. Quasi-elastic neutron scattering shows that the in-cell diffusion coefficient of GroEL was (4.7 ± 0.3) × 10 –12 m 2/s, a factor of 4 slower than its diffusion coefficient in buffer solution. Furthermore, for internal protein dynamics we see a relaxation time of (65 ± 6) ps, a factor of 2 slower compared to the protein in solution. Comparison to the literature suggests that the effective diffusivity of proteins depends on the length and time scale beingmore » probed. Retardation of in-cell diffusion compared to the buffer becomes more significant with the increasing probe length scale, suggesting that intracellular diffusion of biomolecules is nonuniform over the cellular volume. This approach outlined here enables investigation of protein dynamics within living cells to open up new lines of research using “in-cell neutron scattering” to study the dynamics of complex biomolecular systems.« less

Simple scaling of catastrophic landslide dynamics.

PubMed

Ekström, Göran; Stark, Colin P

2013-03-22

Catastrophic landslides involve the acceleration and deceleration of millions of tons of rock and debris in response to the forces of gravity and dissipation. Their unpredictability and frequent location in remote areas have made observations of their dynamics rare. Through real-time detection and inverse modeling of teleseismic data, we show that landslide dynamics are primarily determined by the length scale of the source mass. When combined with geometric constraints from satellite imagery, the seismically determined landslide force histories yield estimates of landslide duration, momenta, potential energy loss, mass, and runout trajectory. Measurements of these dynamical properties for 29 teleseismogenic landslides are consistent with a simple acceleration model in which height drop and rupture depth scale with the length of the failing slope.

Nanoscopic length scale dependence of hydrogen bonded molecular associates’ dynamics in methanol

PubMed Central

Bertrand, C. E.; Self, J. L.; Copley, J. R. D.; Faraone, A.

2017-01-01

In a recent paper [C. E. Bertrand et al., J. Chem. Phys. 145, 014502 (2016)], we have shown that the collective dynamics of methanol shows a fast relaxation process related to the standard density-fluctuation heat mode and a slow non-Fickian mode originating from the hydrogen bonded molecular associates. Here we report on the length scale dependence of this slow relaxation process. Using quasielastic neutron scattering and molecular dynamics simulations, we show that the dynamics of the slow process is affected by the structuring of the associates, which is accessible through polarized neutron diffraction experiments. Using a series of partially deuterated samples, the dynamics of the associates is investigated and is found to have a similar time scale to the lifetime of hydrogen bonding in the system. Both the structural relaxation and the dynamics of the associates are thermally activated by the breaking of hydrogen bonding. PMID:28527447

Non-local damage rheology and size effect

NASA Astrophysics Data System (ADS)

Lyakhovsky, V.

2011-12-01

We study scaling relations controlling the onset of transiently-accelerating fracturing and transition to dynamic rupture propagation in a non-local damage rheology model. The size effect is caused principally by growth of a fracture process zone, involving stress redistribution and energy release associated with a large fracture. This implies that rupture nucleation and transition to dynamic propagation are inherently scale-dependent processes. Linear elastic fracture mechanics (LEFM) and local damage mechanics are formulated in terms of dimensionless strain components and thus do not allow introducing any space scaling, except linear relations between fracture length and displacements. Generalization of Weibull theory provides scaling relations between stress and crack length at the onset of failure. A powerful extension of the LEFM formulation is the displacement-weakening model which postulates that yielding is complete when the crack wall displacement exceeds some critical value or slip-weakening distance Dc at which a transition to kinetic friction is complete. Scaling relations controlling the transition to dynamic rupture propagation in slip-weakening formulation are widely accepted in earthquake physics. Strong micro-crack interaction in a process zone may be accounted for by adopting either integral or gradient type non-local damage models. We formulate a gradient-type model with free energy depending on the scalar damage parameter and its spatial derivative. The damage-gradient term leads to structural stresses in the constitutive stress-strain relations and a damage diffusion term in the kinetic equation for damage evolution. The damage diffusion eliminates the singular localization predicted by local models. The finite width of the localization zone provides a fundamental length scale that allows numerical simulations with the model to achieve the continuum limit. A diffusive term in the damage evolution gives rise to additional damage diffusive time scale associated with the structural length scale. The ratio between two time scales associated with damage accumulation and diffusion, the damage diffusivity ratio, reflects the role of the diffusion-controlled delocalization. We demonstrate that localized fracturing occurs at the damage diffusivity ratio below certain critical value leading to a linear scaling between stress and crack length compatible with size effect for failures at crack initiation. A subseuqent quasi-static fracture growth is self-similar with increasing size of the process zone proportional to the fracture length. At a certain stage, controlled by dynamic weakening, the self-similarity breaks down and crack velocity significantly deviates from that predicted by the quasi-static regime, the size of the process zone decreases, and the rate of crack growth ceases to be controlled by the rate of damage increase. Furthermore, the crack speed approaches that predicted by the elasto-dynamic equation. The non-local damage rheology model predicts that the nucleation size of the dynamic fracture scales with fault zone thickness distance of the stress interraction.

A fully covariant information-theoretic ultraviolet cutoff for scalar fields in expanding Friedmann Robertson Walker spacetimes

NASA Astrophysics Data System (ADS)

Kempf, A.; Chatwin-Davies, A.; Martin, R. T. W.

2013-02-01

While a natural ultraviolet cutoff, presumably at the Planck length, is widely assumed to exist in nature, it is nontrivial to implement a minimum length scale covariantly. This is because the presence of a fixed minimum length needs to be reconciled with the ability of Lorentz transformations to contract lengths. In this paper, we implement a fully covariant Planck scale cutoff by cutting off the spectrum of the d'Alembertian. In this scenario, consistent with Lorentz contractions, wavelengths that are arbitrarily smaller than the Planck length continue to exist. However, the dynamics of modes of wavelengths that are significantly smaller than the Planck length possess a very small bandwidth. This has the effect of freezing the dynamics of such modes. While both wavelengths and bandwidths are frame dependent, Lorentz contraction and time dilation conspire to make the freezing of modes of trans-Planckian wavelengths covariant. In particular, we show that this ultraviolet cutoff can be implemented covariantly also in curved spacetimes. We focus on Friedmann Robertson Walker spacetimes and their much-discussed trans-Planckian question: The physical wavelength of each comoving mode was smaller than the Planck scale at sufficiently early times. What was the mode's dynamics then? Here, we show that in the presence of the covariant UV cutoff, the dynamical bandwidth of a comoving mode is essentially zero up until its physical wavelength starts exceeding the Planck length. In particular, we show that under general assumptions, the number of dynamical degrees of freedom of each comoving mode all the way up to some arbitrary finite time is actually finite. Our results also open the way to calculating the impact of this natural UV cutoff on inflationary predictions for the cosmic microwave background.

Generalized Master Equation with Non-Markovian Multichromophoric Förster Resonance Energy Transfer for Modular Exciton Densities

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

Jang, Seogjoo; Hoyer, Stephan; Fleming, Graham

2014-10-31

A generalized master equation (GME) governing quantum evolution of modular exciton density (MED) is derived for large scale light harvesting systems composed of weakly interacting modules of multiple chromophores. The GME-MED offers a practical framework to incorporate real time coherent quantum dynamics calculations of small length scales into dynamics over large length scales, and also provides a non-Markovian generalization and rigorous derivation of the Pauli master equation employing multichromophoric Förster resonance energy transfer rates. A test of the GME-MED for four sites of the Fenna-Matthews-Olson complex demonstrates how coherent dynamics of excitonic populations over coupled chromophores can be accurately describedmore » by transitions between subgroups (modules) of delocalized excitons. Application of the GME-MED to the exciton dynamics between a pair of light harvesting complexes in purple bacteria demonstrates its promise as a computationally efficient tool to investigate large scale exciton dynamics in complex environments.« less

Elliptic Length Scales in Laminar, Two-Dimensional Supersonic Flows

DTIC Science & Technology

2015-06-01

sophisticated computational fluid dynamics ( CFD ) methods. Additionally, for 3D interactions, the length scales would require determination in spanwise as well...Manna, M. “Experimental, Analytical, and Computational Methods Applied to Hypersonic Compression Ramp Flows,” AIAA Journal, Vol. 32, No. 2, Feb. 1994

Dynamic subfilter-scale stress model for large-eddy simulations

NASA Astrophysics Data System (ADS)

Rouhi, A.; Piomelli, U.; Geurts, B. J.

2016-08-01

We present a modification of the integral length-scale approximation (ILSA) model originally proposed by Piomelli et al. [Piomelli et al., J. Fluid Mech. 766, 499 (2015), 10.1017/jfm.2015.29] and apply it to plane channel flow and a backward-facing step. In the ILSA models the length scale is expressed in terms of the integral length scale of turbulence and is determined by the flow characteristics, decoupled from the simulation grid. In the original formulation the model coefficient was constant, determined by requiring a desired global contribution of the unresolved subfilter scales (SFSs) to the dissipation rate, known as SFS activity; its value was found by a set of coarse-grid calculations. Here we develop two modifications. We de-fine a measure of SFS activity (based on turbulent stresses), which adds to the robustness of the model, particularly at high Reynolds numbers, and removes the need for the prior coarse-grid calculations: The model coefficient can be computed dynamically and adapt to large-scale unsteadiness. Furthermore, the desired level of SFS activity is now enforced locally (and not integrated over the entire volume, as in the original model), providing better control over model activity and also improving the near-wall behavior of the model. Application of the local ILSA to channel flow and a backward-facing step and comparison with the original ILSA and with the dynamic model of Germano et al. [Germano et al., Phys. Fluids A 3, 1760 (1991), 10.1063/1.857955] show better control over the model contribution in the local ILSA, while the positive properties of the original formulation (including its higher accuracy compared to the dynamic model on coarse grids) are maintained. The backward-facing step also highlights the advantage of the decoupling of the model length scale from the mesh.

A dynamic routing strategy with limited buffer on scale-free network

NASA Astrophysics Data System (ADS)

Wang, Yufei; Liu, Feng

2016-04-01

In this paper, we propose an integrated routing strategy based on global static topology information and local dynamic data packet queue lengths to improve the transmission efficiency of scale-free networks. The proposed routing strategy is a combination of a global static routing strategy (based on the shortest path algorithm) and local dynamic queue length management, in which, instead of using an infinite buffer, the queue length of each node i in the proposed routing strategy is limited by a critical queue length Qic. When the network traffic is lower and the queue length of each node i is shorter than its critical queue length Qic, it forwards packets according to the global routing table. With increasing network traffic, when the buffers of the nodes with higher degree are full, they do not receive packets due to their limited buffers and the packets have to be delivered to the nodes with lower degree. The global static routing strategy can shorten the transmission time that it takes a packet to reach its destination, and the local limited queue length can balance the network traffic. The optimal critical queue lengths of nodes have been analysed. Simulation results show that the proposed routing strategy can get better performance than that of the global static strategy based on topology, and almost the same performance as that of the global dynamic routing strategy with less complexity.

Spatial correlation of the dynamic propensity of a glass-forming liquid

NASA Astrophysics Data System (ADS)

Razul, M. Shajahan G.; Matharoo, Gurpreet S.; Poole, Peter H.

2011-06-01

We present computer simulation results on the dynamic propensity (as defined by Widmer-Cooper et al 2004 Phys. Rev. Lett. 93 135701) in a Kob-Andersen binary Lennard-Jones liquid system consisting of 8788 particles. We compute the spatial correlation function for the dynamic propensity as a function of both the reduced temperature T, and the time scale on which the particle displacements are measured. For T <= 0.6, we find that non-zero correlations occur at the largest length scale accessible in our system. We also show that a cluster-size analysis of particles with extremal values of the dynamic propensity, as well as 3D visualizations, reveal spatially correlated regions that approach the size of our system as T decreases, consistently with the behavior of the spatial correlation function. Next, we define and examine the 'coordination propensity', the isoconfigurational average of the coordination number of the minority B particles around the majority A particles. We show that a significant correlation exists between the spatial fluctuations of the dynamic and coordination propensities. In addition, we find non-zero correlations of the coordination propensity occurring at the largest length scale accessible in our system for all T in the range 0.466 < T < 1.0. We discuss the implications of these results for understanding the length scales of dynamical heterogeneity in glass-forming liquids.

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.

The Thick Level-Set model for dynamic fragmentation

DOE PAGES

Stershic, Andrew J.; Dolbow, John E.; Moës, Nicolas

2017-01-04

The Thick Level-Set (TLS) model is implemented to simulate brittle media undergoing dynamic fragmentation. This non-local model is discretized by the finite element method with damage represented as a continuous field over the domain. A level-set function defines the extent and severity of damage, and a length scale is introduced to limit the damage gradient. Numerical studies in one dimension demonstrate that the proposed method reproduces the rate-dependent energy dissipation and fragment length observations from analytical, numerical, and experimental approaches. In conclusion, additional studies emphasize the importance of appropriate bulk constitutive models and sufficient spatial resolution of the length scale.

Surfactant mediated polyelectrolyte self-assembly

DOE PAGES

Goswami, Monojoy; Borreguero Calvo, Jose M.; Pincus, Phillip A.; ...

2015-11-25

Self-assembly and dynamics of polyelectrolyte (PE) surfactant complex (PES) is investigated using molecular dynamics simulations. The complexation is systematically studied for five different PE backbone charge densities. At a fixed surfactant concentration the PES complexation exhibits pearl-necklace to agglomerated double spherical structures with a PE chain decorating the surfactant micelles. The counterions do not condense on the complex, but are released in the medium with a random distribution. The relaxation dynamics for three different length scales, polymer chain, segmental and monomer, show distinct features of the charge and neutral species; the counterions are fastest followed by the PE chain andmore » surfactants. The surfactant heads and tails have the slowest relaxation due to their restricted movement inside the agglomerated structure. At the shortest length scale, all the charge and neutral species show similar relaxation dynamics confirming Rouse behavior at monomer length scales. Overall, the present study highlights the structure-property relationship for polymer-surfactant complexation. These results will help improve the understanding of PES complex and should aid in the design of better materials for future applications.« less

Classical continuum theory limits to determine the size-dependency of mechanical properties of GaN NWs

NASA Astrophysics Data System (ADS)

Zamani Kouhpanji, Mohammad Reza; Behzadirad, Mahmoud; Busani, Tito

2017-12-01

We used the stable strain gradient theory including acceleration gradients to investigate the classical and nonclassical mechanical properties of gallium nitride (GaN) nanowires (NWs). We predicted the static length scales, Young's modulus, and shear modulus of the GaN NWs from the experimental data. Combining these results with atomic simulations, we also found the dynamic length scale of the GaN NWs. Young's modulus, shear modulus, static, and dynamic length scales were found to be 318 GPa, 131 GPa, 8 nm, and 8.9 nm, respectively, usable for demonstrating the static and dynamic behaviors of GaN NWs having diameters from a few nm to bulk dimensions. Furthermore, the experimental data were analyzed with classical continuum theory (CCT) and compared with the available literature to illustrate the size-dependency of the mechanical properties of GaN NWs. This practice resolves the previous published discrepancies that happened due to the limitations of CCT used for determining the mechanical properties of GaN NWs and their size-dependency.

Length scale dependence of the dynamic properties of hyaluronic acid solutions in the presence of salt.

PubMed

Horkay, Ferenc; Falus, Peter; Hecht, Anne-Marie; Geissler, Erik

2010-12-02

In solutions of the charged semirigid biopolymer hyaluronic acid in salt-free conditions, the diffusion coefficient D(NSE) measured at high transfer momentum q by neutron spin echo is more than an order of magnitude smaller than that determined by dynamic light scattering, D(DLS). This behavior contrasts with neutral polymer solutions. With increasing salt content, D(DLS) approaches D(NSE), which is independent of ionic strength. Contrary to theoretical expectation, the ion-polymer coupling, which dominates the low q dynamics of polyelectrolyte solutions, already breaks down at distance scales greater than the Debye-Hückel length.

Reconfigurable and responsive droplet-based compound micro-lenses.

PubMed

Nagelberg, Sara; Zarzar, Lauren D; Nicolas, Natalie; Subramanian, Kaushikaram; Kalow, Julia A; Sresht, Vishnu; Blankschtein, Daniel; Barbastathis, George; Kreysing, Moritz; Swager, Timothy M; Kolle, Mathias

2017-03-07

Micro-scale optical components play a crucial role in imaging and display technology, biosensing, beam shaping, optical switching, wavefront-analysis, and device miniaturization. Herein, we demonstrate liquid compound micro-lenses with dynamically tunable focal lengths. We employ bi-phase emulsion droplets fabricated from immiscible hydrocarbon and fluorocarbon liquids to form responsive micro-lenses that can be reconfigured to focus or scatter light, form real or virtual images, and display variable focal lengths. Experimental demonstrations of dynamic refractive control are complemented by theoretical analysis and wave-optical modelling. Additionally, we provide evidence of the micro-lenses' functionality for two potential applications-integral micro-scale imaging devices and light field display technology-thereby demonstrating both the fundamental characteristics and the promising opportunities for fluid-based dynamic refractive micro-scale compound lenses.

Reconfigurable and responsive droplet-based compound micro-lenses

PubMed Central

Nagelberg, Sara; Zarzar, Lauren D.; Nicolas, Natalie; Subramanian, Kaushikaram; Kalow, Julia A.; Sresht, Vishnu; Blankschtein, Daniel; Barbastathis, George; Kreysing, Moritz; Swager, Timothy M.; Kolle, Mathias

2017-01-01

Micro-scale optical components play a crucial role in imaging and display technology, biosensing, beam shaping, optical switching, wavefront-analysis, and device miniaturization. Herein, we demonstrate liquid compound micro-lenses with dynamically tunable focal lengths. We employ bi-phase emulsion droplets fabricated from immiscible hydrocarbon and fluorocarbon liquids to form responsive micro-lenses that can be reconfigured to focus or scatter light, form real or virtual images, and display variable focal lengths. Experimental demonstrations of dynamic refractive control are complemented by theoretical analysis and wave-optical modelling. Additionally, we provide evidence of the micro-lenses' functionality for two potential applications—integral micro-scale imaging devices and light field display technology—thereby demonstrating both the fundamental characteristics and the promising opportunities for fluid-based dynamic refractive micro-scale compound lenses. PMID:28266505

Large-amplitude jumps and non-Gaussian dynamics in highly concentrated hard sphere fluids.

PubMed

Saltzman, Erica J; Schweizer, Kenneth S

2008-05-01

Our microscopic stochastic nonlinear Langevin equation theory of activated dynamics has been employed to study the real-space van Hove function of dense hard sphere fluids and suspensions. At very short times, the van Hove function is a narrow Gaussian. At sufficiently high volume fractions, such that the entropic barrier to relaxation is greater than the thermal energy, its functional form evolves with time to include a rapidly decaying component at small displacements and a long-range exponential tail. The "jump" or decay length scale associated with the tail increases with time (or particle root-mean-square displacement) at fixed volume fraction, and with volume fraction at the mean alpha relaxation time. The jump length at the alpha relaxation time is predicted to be proportional to a measure of the decoupling of self-diffusion and structural relaxation. At long times corresponding to mean displacements of order a particle diameter, the volume fraction dependence of the decay length disappears. A good superposition of the exponential tail feature based on the jump length as a scaling variable is predicted at high volume fractions. Overall, the theoretical results are in good accord with recent simulations and experiments. The basic aspects of the theory are also compared with a classic jump model and a dynamically facilitated continuous time random-walk model. Decoupling of the time scales of different parts of the relaxation process predicted by the theory is qualitatively similar to facilitated dynamics models based on the concept of persistence and exchange times if the elementary event is assumed to be associated with transport on a length scale significantly smaller than the particle size.

Structure and dynamics of hyaluronic acid semidilute solutions: a dielectric spectroscopy study.

PubMed

Vuletić, T; Dolanski Babić, S; Ivek, T; Grgicin, D; Tomić, S; Podgornik, R

2010-07-01

Dielectric spectroscopy is used to investigate fundamental length scales describing the structure of hyaluronic acid sodium salt (Na-HA) semidilute aqueous solutions. In salt-free regime, the length scale of the relaxation mode detected in MHz range scales with HA concentration as c(HA)(-0.5) and corresponds to the de Gennes-Pfeuty-Dobrynin correlation length of polyelectrolytes in semidilute solution. The same scaling was observed for the case of long, genomic DNA. Conversely, the length scale of the mode detected in kilohertz range also varies with HA concentration as c(HA)(-0.5) which differs from the case of DNA (c(DNA)(-0.25)). The observed behavior suggests that the relaxation in the kilohertz range reveals the de Gennes-Dobrynin renormalized Debye screening length, and not the average size of the chain, as the pertinent length scale. Similarly, with increasing added salt the electrostatic contribution to the HA persistence length is observed to scale as the Debye length, contrary to scaling pertinent to the Odijk-Skolnick-Fixman electrostatic persistence length observed in the case of DNA. We argue that the observed features of the kilohertz range relaxation are due to much weaker electrostatic interactions that lead to the absence of Manning condensation as well as a rather high flexibility of HA as compared to DNA.

Wavepacket dynamics in one-dimensional system with long-range correlated disorder

NASA Astrophysics Data System (ADS)

Yamada, Hiroaki S.

2018-03-01

We numerically investigate dynamical property in the one-dimensional tight-binding model with long-range correlated disorder having power spectrum 1 /fα (α: spectrum exponent) generated by Fourier filtering method. For relatively small α <αc (=2) time-dependence of mean square displacement (MSD) of the initially localized wavepacket shows ballistic spread and localizes as time elapses. It is shown that α-dependence of the dynamical localization length determined by the MSD exhibits a simple scaling law in the localization regime for the relatively weak disorder strength W. Furthermore, scaled MSD by the dynamical localization length almost obeys an universal function from the ballistic to the localization regime in the various combinations of the parameters α and W.

Micron-scale coherence in interphase chromatin dynamics

PubMed Central

Zidovska, Alexandra; Weitz, David A.; Mitchison, Timothy J.

2013-01-01

Chromatin structure and dynamics control all aspects of DNA biology yet are poorly understood, especially at large length scales. We developed an approach, displacement correlation spectroscopy based on time-resolved image correlation analysis, to map chromatin dynamics simultaneously across the whole nucleus in cultured human cells. This method revealed that chromatin movement was coherent across large regions (4–5 µm) for several seconds. Regions of coherent motion extended beyond the boundaries of single-chromosome territories, suggesting elastic coupling of motion over length scales much larger than those of genes. These large-scale, coupled motions were ATP dependent and unidirectional for several seconds, perhaps accounting for ATP-dependent directed movement of single genes. Perturbation of major nuclear ATPases such as DNA polymerase, RNA polymerase II, and topoisomerase II eliminated micron-scale coherence, while causing rapid, local movement to increase; i.e., local motions accelerated but became uncoupled from their neighbors. We observe similar trends in chromatin dynamics upon inducing a direct DNA damage; thus we hypothesize that this may be due to DNA damage responses that physically relax chromatin and block long-distance communication of forces. PMID:24019504

The length and time scales of water's glass transitions

NASA Astrophysics Data System (ADS)

Limmer, David T.

2014-06-01

Using a general model for the equilibrium dynamics of supercooled liquids, I compute from molecular properties the emergent length and time scales that govern the nonequilibrium relaxation behavior of amorphous ice prepared by rapid cooling. Upon cooling, the liquid water falls out of equilibrium whereby the temperature dependence of its relaxation time is predicted to change from super-Arrhenius to Arrhenius. A consequence of this crossover is that the location of the apparent glass transition temperature depends logarithmically on cooling rate. Accompanying vitrification is the emergence of a dynamical length-scale, the size of which depends on the cooling rate and varies between angstroms and tens of nanometers. While this protocol dependence clarifies a number of previous experimental observations for amorphous ice, the arguments are general and can be extended to other glass forming liquids.

The length and time scales of water's glass transitions.

PubMed

Limmer, David T

2014-06-07

Using a general model for the equilibrium dynamics of supercooled liquids, I compute from molecular properties the emergent length and time scales that govern the nonequilibrium relaxation behavior of amorphous ice prepared by rapid cooling. Upon cooling, the liquid water falls out of equilibrium whereby the temperature dependence of its relaxation time is predicted to change from super-Arrhenius to Arrhenius. A consequence of this crossover is that the location of the apparent glass transition temperature depends logarithmically on cooling rate. Accompanying vitrification is the emergence of a dynamical length-scale, the size of which depends on the cooling rate and varies between angstroms and tens of nanometers. While this protocol dependence clarifies a number of previous experimental observations for amorphous ice, the arguments are general and can be extended to other glass forming liquids.

From coupled elementary units to the complexity of the glass transition.

PubMed

Rehwald, Christian; Rubner, Oliver; Heuer, Andreas

2010-09-10

Supercooled liquids display fascinating properties upon cooling such as the emergence of dynamic length scales. Different models strongly vary with respect to the choice of the elementary subsystems as well as their mutual coupling. Here we show via computer simulations of a glass former that both ingredients can be identified via analysis of finite-size effects within the continuous-time random walk framework. The subsystems already contain complete information about thermodynamics and diffusivity, whereas the coupling determines structural relaxation and the emergence of dynamic length scales.

Unified force-level theory of multiscale transient localization and emergent elasticity in polymer solutions and melts

NASA Astrophysics Data System (ADS)

Dell, Zachary E.; Schweizer, Kenneth S.

A unified, microscopic, theoretical understanding of polymer dynamics in concentrated liquids from segmental to macromolecular scales remains an open problem. We have formulated a statistical mechanical theory for this problem that explicitly accounts for intra- and inter-molecular forces at the Kuhn segment level. The theory is self-consistently closed at the level of a matrix of dynamical second moments of a tagged chain. Two distinct regimes of isotropic transient localization are predicted. In semidilute solutions, weak localization is predicted on a mesoscopic length scale between segment and chain scales which is a power law function of the invariant packing length. This is consistent with the breakdown of Rouse dynamics and the emergence of entanglements. The chain structural correlations in the dynamically arrested state are also computed. In dense melts, strong localization is predicted on a scale much smaller than the segment size which is weakly dependent on chain connectivity and signals the onset of glassy dynamics. Predictions of the dynamic plateau shear modulus are consistent with the known features of emergent rubbery and glassy elasticity. Generalizations to treat the effects of chemical crosslinking and physical bond formation in polymer gels are possible.

Tip vortices in the actuator line model

NASA Astrophysics Data System (ADS)

Martinez, Luis; Meneveau, Charles

2017-11-01

The actuator line model (ALM) is a widely used tool to represent the wind turbine blades in computational fluid dynamics without the need to resolve the full geometry of the blades. The ALM can be optimized to represent the `correct' aerodynamics of the blades by choosing an appropriate smearing length scale ɛ. This appropriate length scale creates a tip vortex which induces a downwash near the tip of the blade. A theoretical frame-work is used to establish a solution to the induced velocity created by a tip vortex as a function of the smearing length scale ɛ. A correction is presented which allows the use of a non-optimal smearing length scale but still provides the downwash which would be induced using the optimal length scale. Thanks to the National Science Foundation (NSF) who provided financial support for this research via Grants IGERT 0801471, IIA-1243482 (the WINDINSPIRE project) and ECCS-1230788.

The dynamics of oceanic fronts. Part 1: The Gulf Stream

NASA Technical Reports Server (NTRS)

Kao, T. W.

1970-01-01

The establishment and maintenance of the mean hydrographic properties of large scale density fronts in the upper ocean is considered. The dynamics is studied by posing an initial value problem starting with a near surface discharge of buoyant water with a prescribed density deficit into an ambient stationary fluid of uniform density. The full time dependent diffusion and Navier-Stokes equations for a constant Coriolis parameter are used in this study. Scaling analysis reveals three independent length scales of the problem, namely a radius of deformation or inertial length scale, Lo, a buoyance length scale, ho, and a diffusive length scale, hv. Two basic dimensionless parameters are then formed from these length scales, the thermal (or more precisely, the densimetric) Rossby number, Ro = Lo/ho and the Ekman number, E = hv/ho. The governing equations are then suitably scaled and the resulting normalized equations are shown to depend on E alone for problems of oceanic interest. Under this scaling, the solutions are similar for all Ro. It is also shown that 1/Ro is a measure of the frontal slope. The governing equations are solved numerically and the scaling analysis is confirmed. The solution indicates that an equilibrium state is established. The front can then be rendered stationary by a barotropic current from a larger scale along-front pressure gradient. In that quasisteady state, and for small values of E, the main thermocline and the inclined isopycnics forming the front have evolved, together with the along-front jet. Conservation of potential vorticity is also obtained in the light water pool. The surface jet exhibits anticyclonic shear in the light water pool and cyclonic shear across the front.

Rayleigh instability at small length scales.

PubMed

Gopan, Nandu; Sathian, Sarith P

2014-09-01

The Rayleigh instability (also called the Plateau-Rayleigh instability) of a nanosized liquid propane thread is investigated using molecular dynamics (MD). The validity of classical predictions at small length scales is verified by comparing the temporal evolution of liquid thread simulated by MD against classical predictions. Previous works have shown that thermal fluctuations become dominant at small length scales. The role and influence of the stochastic nature of thermal fluctuations in determining the instability at small length scale is also investigated. Thermal fluctuations are seen to dominate and accelerate the breakup process only during the last stages of breakup. The simulations also reveal that the breakup profile of nanoscale threads undergo modification due to reorganization of molecules by the evaporation-condensation process.

Double dynamic scaling in human communication dynamics

NASA Astrophysics Data System (ADS)

Wang, Shengfeng; Feng, Xin; Wu, Ye; Xiao, Jinhua

2017-05-01

In the last decades, human behavior has been deeply understanding owing to the huge quantities data of human behavior available for study. The main finding in human dynamics shows that temporal processes consist of high-activity bursty intervals alternating with long low-activity periods. A model, assuming the initiator of bursty follow a Poisson process, is widely used in the modeling of human behavior. Here, we provide further evidence for the hypothesis that different bursty intervals are independent. Furthermore, we introduce a special threshold to quantitatively distinguish the time scales of complex dynamics based on the hypothesis. Our results suggest that human communication behavior is a composite process of double dynamics with midrange memory length. The method for calculating memory length would enhance the performance of many sequence-dependent systems, such as server operation and topic identification.

Localization and elasticity in entangled polymer liquids as a mesoscopic glass transition

NASA Astrophysics Data System (ADS)

Schweizer, Kenneth

2010-03-01

The reptation-tube model is widely viewed as the correct zeroth order model for entangled linear polymer dynamics under quiescent conditions. Its key ansatz is the existence of a mesoscopic dynamical length scale that prohibits transverse chain motion beyond a tube diameter of order 3-10 nm. However, the theory is phenomenological and lacks a microscopic foundation, and many fundamental questions remain unanswered. These include: (i) where does the confining tube field come from and can it be derived from statistical mechanics? (ii) what is the microscopic origin of the magnitude, and power law scaling with concentration and packing length, of the plateau shear modulus? (iii) is the tube diameter time-dependent? (iv) does the confinement field contribute to elasticity ? (v) do entanglement constraints have a finite strength? Building on our new force-level theories for the dynamical crossover and activated barrier hopping in glassy colloidal suspensions and polymer melts, a first principles self-consistent theory has been developed for entangled polymers. Its basic physical elements, and initial results that address the questions posed above, will be presented. The key idea is that beyond a critical degree of polymerization, the chain connectivity and excluded volume induced intermolecular correlation hole drives temporary localization on an intermediate length scale resulting in a mesoscopic ``ideal kinetic glass transition.'' Large scale isotropic motion is effectively quenched due to the emergence of chain length dependent entropic barriers. However, the barrier height is not infinite, resulting in softening of harmonic localization at large displacements, temporal increase of the confining length scale, and a finite strength of entanglement constraints which can be destroyed by applied stress.

Lorentzian symmetry predicts universality beyond scaling laws

NASA Astrophysics Data System (ADS)

Watson, Stephen J.

2017-06-01

We present a covariant theory for the ageing characteristics of phase-ordering systems that possess dynamical symmetries beyond mere scalings. A chiral spin dynamics which conserves the spin-up (+) and spin-down (-) fractions, μ+ and μ- , serves as the emblematic paradigm of our theory. Beyond a parabolic spatio-temporal scaling, we discover a hidden Lorentzian dynamical symmetry therein, and thereby prove that the characteristic length L of spin domains grows in time t according to L = \\fracβ{\\sqrt{1 - σ^2}}t\\frac{1{2}} , where σ:= μ+ - μ- (the invariant spin-excess) and β is a universal constant. Furthermore, the normalised length distributions of the spin-up and the spin-down domains each provably adopt a coincident universal (σ-independent) time-invariant form, and this supra-universal probability distribution is empirically verified to assume a form reminiscent of the Wigner surmise.

Length scale effects and multiscale modeling of thermally induced phase transformation kinetics in NiTi SMA

NASA Astrophysics Data System (ADS)

Frantziskonis, George N.; Gur, Sourav

2017-06-01

Thermally induced phase transformation in NiTi shape memory alloys (SMAs) shows strong size and shape, collectively termed length scale effects, at the nano to micrometer scales, and that has important implications for the design and use of devices and structures at such scales. This paper, based on a recently developed multiscale model that utilizes molecular dynamics (MDs) simulations at small scales and MD-verified phase field (PhF) simulations at larger scales, reports results on specific length scale effects, i.e. length scale effects in martensite phase fraction (MPF) evolution, transformation temperatures (martensite and austenite start and finish) and in the thermally cyclic transformation between austenitic and martensitic phase. The multiscale study identifies saturation points for length scale effects and studies, for the first time, the length scale effect on the kinetics (i.e. developed internal strains) in the B19‧ phase during phase transformation. The major part of the work addresses small scale single crystals in specific orientations. However, the multiscale method is used in a unique and novel way to indirectly study length scale and grain size effects on evolution kinetics in polycrystalline NiTi, and to compare the simulation results to experiments. The interplay of the grain size and the length scale effect on the thermally induced MPF evolution is also shown in this present study. Finally, the multiscale coupling results are employed to improve phenomenological material models for NiTi SMA.

Universal scaling in the aging of the strong glass former SiO{sub 2}

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

Vollmayr-Lee, Katharina, E-mail: kvollmay@bucknell.edu; Gorman, Christopher H.; Castillo, Horacio E.

We show that the aging dynamics of a strong glass former displays a strikingly simple scaling behavior, connecting the average dynamics with its fluctuations, namely, the dynamical heterogeneities. We perform molecular dynamics simulations of SiO{sub 2} with van Beest-Kramer-van Santen interactions, quenching the system from high to low temperature, and study the evolution of the system as a function of the waiting time t{sub w} measured from the instant of the quench. We find that both the aging behavior of the dynamic susceptibility χ{sub 4} and the aging behavior of the probability distribution P(f{sub s,r}) of the local incoherent intermediatemore » scattering function f{sub s,r} can be described by simple scaling forms in terms of the global incoherent intermediate scattering function C. The scaling forms are the same that have been found to describe the aging of several fragile glass formers and that, in the case of P(f{sub s,r}), have been also predicted theoretically. A thorough study of the length scales involved highlights the importance of intermediate length scales. We also analyze directly the scaling dependence on particle type and on wavevector q and find that both the average and the fluctuations of the slow aging dynamics are controlled by a unique aging clock, which is not only independent of the wavevector q, but is also the same for O and Si atoms.« less

Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems

NASA Astrophysics Data System (ADS)

Stanton, L. G.; Glosli, J. N.; Murillo, M. S.

2018-04-01

Modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10's of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species and strong hydrogen jetting from the plastic into the fuel region are observed, which had previously not been seen in hydrodynamic simulations.

Effect of double layers on magnetosphere-ionosphere coupling

NASA Technical Reports Server (NTRS)

Lysak, Robert L.; Hudson, Mary K.

1987-01-01

The Earth's auroral zone contains dynamic processes occurring on scales from the length of an auroral zone field line which characterizes Alfven wave propagation to the scale of microscopic processes which occur over a few Debye lengths. These processes interact in a time-dependent fashion since the current carried by the Alfven waves can excite microscopic turbulence which can in turn provide dissipation of the Alfven wave energy. This review will first describe the dynamic aspects of auroral current structures with emphasis on consequences for models of microscopic turbulence. A number of models of microscopic turbulence will be introduced into a large-scale model of Alfven wave propagation to determine the effect of various models on the overall structure of auroral currents. In particular, the effects of a double layer electric field which scales with the plasma temperature and Debye length is compared with the effect of anomalous resistivity due to electrostatic ion cyclotron turbulence in which the electric field scales with the magnetic field strength. It is found that the double layer model is less diffusive than in the resistive model leading to the possibility of narrow, intense current structures.

Structure and Dynamics of Confined C-O-H Fluids Relevant to the Subsurface: Application of Magnetic Resonance, Neutron Scattering and Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Gautam, Siddharth S.; Ok, Salim; Cole, David R.

2017-06-01

Geo-fluids consisting of C-O-H volatiles are the main mode of transport of mass and energy throughout the lithosphere and are commonly found confined in pores, grain boundaries and fractures. The confinement of these fluids by porous media at the length scales of a few nanometers gives rise to numerous physical and chemical properties that deviate from the bulk behavior. Studying the structural and dynamical properties of these confined fluids at the length and time scales of nanometers and picoseconds respectively forms an important component of understanding their behavior. To study confined fluids, non-destructive penetrative probes are needed. Nuclear magnetic resonance (NMR) by virtue of its ability to monitor longitudinal and transverse magnetization relaxations of spins, and chemical shifts brought about by the chemical environment of a nucleus, and measuring diffusion coefficient provides a good opportunity to study dynamics and chemical structure at the molecular length and time scales. Another technique that gives insights into the dynamics and structure at these length and time scales is neutron scattering (NS). This is because the wavelength and energies of cold and thermal neutrons used in scattering experiments are in the same range as the spatial features and energies involved in the dynamical processes occurring at the molecular level. Molecular Dynamics (MD) simulations on the other hand help with the interpretation of the NMR and NS data. Simulations can also supplement the experiments by calculating quantities not easily accessible to experiments. Thus using NMR, NS and MD simulations in conjunction, a complete description of the molecular structure and dynamics of confined geo-fluids can be obtained. In the current review, our aim is to show how a synergistic use of these three techniques has helped shed light on the complex behavior of water, CO2, and low molecular weight hydrocarbons. After summarizing the theoretical backgrounds of the techniques, we will discuss some recent examples of the use of NMR, NS, and MD simulations to the study of confined fluids.

Modelling airway smooth muscle passive length adaptation via thick filament length distributions

PubMed Central

Donovan, Graham M.

2013-01-01

We present a new model of airway smooth muscle (ASM), which surrounds and constricts every airway in the lung and thus plays a central role in the airway constriction associated with asthma. This new model of ASM is based on an extension of sliding filament/crossbridge theory, which explicitly incorporates the length distribution of thick sliding filaments to account for a phenomenon known as dynamic passive length adaptation; the model exhibits good agreement with experimental data for ASM force–length behaviour across multiple scales. Principally these are (nonlinear) force–length loops at short timescales (seconds), parabolic force–length curves at medium timescales (minutes) and length adaptation at longer timescales. This represents a significant improvement on the widely-used cross-bridge models which work so well in or near the isometric regime, and may have significant implications for studies which rely on crossbridge or other dynamic airway smooth muscle models, and thus both airway and lung dynamics. PMID:23721681

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).

Multipole Vortex Blobs (MVB): Symplectic Geometry and Dynamics.

PubMed

Holm, Darryl D; Jacobs, Henry O

2017-01-01

Vortex blob methods are typically characterized by a regularization length scale, below which the dynamics are trivial for isolated blobs. In this article, we observe that the dynamics need not be trivial if one is willing to consider distributional derivatives of Dirac delta functionals as valid vorticity distributions. More specifically, a new singular vortex theory is presented for regularized Euler fluid equations of ideal incompressible flow in the plane. We determine the conditions under which such regularized Euler fluid equations may admit vorticity singularities which are stronger than delta functions, e.g., derivatives of delta functions. We also describe the symplectic geometry associated with these augmented vortex structures, and we characterize the dynamics as Hamiltonian. Applications to the design of numerical methods similar to vortex blob methods are also discussed. Such findings illuminate the rich dynamics which occur below the regularization length scale and enlighten our perspective on the potential for regularized fluid models to capture multiscale phenomena.

Feasibility analysis of large length-scale thermocapillary flow experiment for the International Space Station

NASA Astrophysics Data System (ADS)

Alberts, Samantha J.

The investigation of microgravity fluid dynamics emerged out of necessity with the advent of space exploration. In particular, capillary research took a leap forward in the 1960s with regards to liquid settling and interfacial dynamics. Due to inherent temperature variations in large spacecraft liquid systems, such as fuel tanks, forces develop on gas-liquid interfaces which induce thermocapillary flows. To date, thermocapillary flows have been studied in small, idealized research geometries usually under terrestrial conditions. The 1 to 3m lengths in current and future large tanks and hardware are designed based on hardware rather than research, which leaves spaceflight systems designers without the technological tools to effectively create safe and efficient designs. This thesis focused on the design and feasibility of a large length-scale thermocapillary flow experiment, which utilizes temperature variations to drive a flow. The design of a helical channel geometry ranging from 1 to 2.5m in length permits a large length-scale thermocapillary flow experiment to fit in a seemingly small International Space Station (ISS) facility such as the Fluids Integrated Rack (FIR). An initial investigation determined the proposed experiment produced measurable data while adhering to the FIR facility limitations. The computational portion of this thesis focused on the investigation of functional geometries of fuel tanks and depots using Surface Evolver. This work outlines the design of a large length-scale thermocapillary flow experiment for the ISS FIR. The results from this work improve the understanding thermocapillary flows and thus improve technological tools for predicting heat and mass transfer in large length-scale thermocapillary flows. Without the tools to understand the thermocapillary flows in these systems, engineers are forced to design larger, heavier vehicles to assure safety and mission success.

Driven, underdamped Frenkel-Kontorova model on a quasiperiodic substrate

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

Vanossi, A.; Ro''der, J.; Bishop, A. R.

2001-01-01

We consider the underdamped dynamics of a chain of atoms subject to a dc driving force and a quasiperiodic substrate potential. The system has three inherent length scales which we take to be mutually incommensurate. We find that when the length scales are related by the spiral mean (a cubic irrational) there exists a value of the interparticle interaction strength above which the static friction is zero. When the length scales are related by the golden mean (a quadratic irrational) the static friction is always nonzero. >From considerations based on the connection of this problem to standard map theory, wemore » postulate that zero static friction is generally possible for incommensurate ratios of the length scales involved. However, when the length scales are quadratic irrationals, or have some commensurability with each other, the static friction will be nonzero for all choices of interaction parameters. We also comment on the nature of the depinning mechanisms and the steady states achieved by the moving chain.« less

Multiple scales and phases in discrete chains with application to folded proteins

NASA Astrophysics Data System (ADS)

Sinelnikova, A.; Niemi, A. J.; Nilsson, Johan; Ulybyshev, M.

2018-05-01

Chiral heteropolymers such as large globular proteins can simultaneously support multiple length scales. The interplay between the different scales brings about conformational diversity, determines the phase properties of the polymer chain, and governs the structure of the energy landscape. Most importantly, multiple scales produce complex dynamics that enable proteins to sustain live matter. However, at the moment there is incomplete understanding of how to identify and distinguish the various scales that determine the structure and dynamics of a complex protein. Here we address this impending problem. We develop a methodology with the potential to systematically identify different length scales, in the general case of a linear polymer chain. For this we introduce and analyze the properties of an order parameter that can both reveal the presence of different length scales and can also probe the phase structure. We first develop our concepts in the case of chiral homopolymers. We introduce a variant of Kadanoff's block-spin transformation to coarse grain piecewise linear chains, such as the C α backbone of a protein. We derive analytically, and then verify numerically, a number of properties that the order parameter can display, in the case of a chiral polymer chain. In particular, we propose that in the case of a chiral heteropolymer the order parameter can reveal traits of several different phases, contingent on the length scale at which it is scrutinized. We confirm that this is the case with crystallographic protein structures in the Protein Data Bank. Thus our results suggest relations between the scales, the phases, and the complexity of folding pathways.

Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study

DOE PAGES

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

2016-04-11

Reaching exceptionally long times up to 500 ns in equilibrium and nonequilibrium molecular dynamics simulations studies, we have attained a fundamental molecular understanding of the correlation of ionomer clusters structure and multiscale dynamics, providing new insight into one critical, long-standing challenge in ionic polymer physics. The cluster structure in melts of sulfonated polystyrene with Na + and Mg 2+ counterions are resolved and correlated with the dynamics on multiple length and time scales extracted from measurements of the dynamic structure factor and shear rheology. We find that as the morphology of the ionic clusters changes from ladderlike for Na +more » to disordered structures for Mg 2+, the dynamic structure factor is affected on the length scale corresponding to the ionic clusters. Lastly, rheology studies show that the viscosity for Mg 2+ melts is higher than for Na + ones for all shear rates, which is well correlated with the larger ionic clusters’ size for the Mg 2+ melts.« less

Transmission of chirality through space and across length scales

NASA Astrophysics Data System (ADS)

Morrow, Sarah M.; Bissette, Andrew J.; Fletcher, Stephen P.

2017-05-01

Chirality is a fundamental property and vital to chemistry, biology, physics and materials science. The ability to use asymmetry to operate molecular-level machines or macroscopically functional devices, or to give novel properties to materials, may address key challenges at the heart of the physical sciences. However, how chirality at one length scale can be translated to asymmetry at a different scale is largely not well understood. In this Review, we discuss systems where chiral information is translated across length scales and through space. A variety of synthetic systems involve the transmission of chiral information between the molecular-, meso- and macroscales. We show how fundamental stereochemical principles may be used to design and understand nanoscale chiral phenomena and highlight important recent advances relevant to nanotechnology. The survey reveals that while the study of stereochemistry on the nanoscale is a rich and dynamic area, our understanding of how to control and harness it and dial-up specific properties is still in its infancy. The long-term goal of controlling nanoscale chirality promises to be an exciting journey, revealing insight into biological mechanisms and providing new technologies based on dynamic physical properties.

Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations.

PubMed

Qvist, Johan; Schober, Helmut; Halle, Bertil

2011-04-14

One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic slowing down of structural dynamics is reminiscent of the, equally poorly understood, generic behavior of liquids near the glass transition temperature. By probing single-molecule dynamics on a wide range of time and length scales, quasielastic neutron scattering (QENS) can potentially reveal the mechanistic details of water's structural dynamics, but because of interpretational ambiguities this potential has not been fully realized. To resolve these issues, we present here an extensive set of high-quality QENS data from water in the range 253-293 K and a corresponding set of molecular dynamics (MD) simulations to facilitate and validate the interpretation. Using a model-free approach, we analyze the QENS data in terms of two motional components. Based on the dynamical clustering observed in MD trajectories, we identify these components with two distinct types of structural dynamics: picosecond local (L) structural fluctuations within dynamical basins and slower interbasin jumps (J). The Q-dependence of the dominant QENS component, associated with J dynamics, can be quantitatively rationalized with a continuous-time random walk (CTRW) model with an apparent jump length that depends on low-order moments of the jump length and waiting time distributions. Using a simple coarse-graining algorithm to quantitatively identify dynamical basins, we map the newtonian MD trajectory on a CTRW trajectory, from which the jump length and waiting time distributions are computed. The jump length distribution is gaussian and the rms jump length increases from 1.5 to 1.9 Å as the temperature increases from 253 to 293 K. The rms basin radius increases from 0.71 to 0.75 Å over the same range. The waiting time distribution is exponential at all investigated temperatures, ruling out significant dynamical heterogeneity. However, a simulation at 238 K reveals a small but significant dynamical heterogeneity. The macroscopic diffusion coefficient deduced from the QENS data agrees quantitatively with NMR and tracer results. We compare our QENS analysis with existing approaches, arguing that the apparent dynamical heterogeneity implied by stretched exponential fitting functions results from the failure to distinguish intrabasin (L) from interbasin (J) structural dynamics. We propose that the apparent dynamical singularity at ∼220 K corresponds to freezing out of J dynamics, while the calorimetric glass transition corresponds to freezing out of L dynamics.

Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations

NASA Astrophysics Data System (ADS)

Qvist, Johan; Schober, Helmut; Halle, Bertil

2011-04-01

One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic slowing down of structural dynamics is reminiscent of the, equally poorly understood, generic behavior of liquids near the glass transition temperature. By probing single-molecule dynamics on a wide range of time and length scales, quasielastic neutron scattering (QENS) can potentially reveal the mechanistic details of water's structural dynamics, but because of interpretational ambiguities this potential has not been fully realized. To resolve these issues, we present here an extensive set of high-quality QENS data from water in the range 253-293 K and a corresponding set of molecular dynamics (MD) simulations to facilitate and validate the interpretation. Using a model-free approach, we analyze the QENS data in terms of two motional components. Based on the dynamical clustering observed in MD trajectories, we identify these components with two distinct types of structural dynamics: picosecond local (L) structural fluctuations within dynamical basins and slower interbasin jumps (J). The Q-dependence of the dominant QENS component, associated with J dynamics, can be quantitatively rationalized with a continuous-time random walk (CTRW) model with an apparent jump length that depends on low-order moments of the jump length and waiting time distributions. Using a simple coarse-graining algorithm to quantitatively identify dynamical basins, we map the Newtonian MD trajectory on a CTRW trajectory, from which the jump length and waiting time distributions are computed. The jump length distribution is Gaussian and the rms jump length increases from 1.5 to 1.9 Å as the temperature increases from 253 to 293 K. The rms basin radius increases from 0.71 to 0.75 Å over the same range. The waiting time distribution is exponential at all investigated temperatures, ruling out significant dynamical heterogeneity. However, a simulation at 238 K reveals a small but significant dynamical heterogeneity. The macroscopic diffusion coefficient deduced from the QENS data agrees quantitatively with NMR and tracer results. We compare our QENS analysis with existing approaches, arguing that the apparent dynamical heterogeneity implied by stretched exponential fitting functions results from the failure to distinguish intrabasin (L) from interbasin (J) structural dynamics. We propose that the apparent dynamical singularity at ˜220 K corresponds to freezing out of J dynamics, while the calorimetric glass transition corresponds to freezing out of L dynamics.

Difference in growth and coalescing patterns of droplets on bi-philic surfaces with varying spatial distribution.

PubMed

Garimella, Martand Mayukh; Koppu, Sudheer; Kadlaskar, Shantanu Shrikant; Pillutla, Venkata; Abhijeet; Choi, Wonjae

2017-11-01

This paper reports the condensation and subsequent motion of water droplets on bi-philic surfaces, surfaces that are patterned with regions of different wettability. Bi-philic surfaces can enhance the water collection efficiency: droplets condensing on hydrophobic regions wick into hydrophilic drain channels when droplets grow to a certain size, renewing the condensation on the dry hydrophobic region. The onset of drain phenomenon can be triggered by multiple events with distinct nature ranging from gravity, direct contact between a droplet and a drain channel, to a mutual coalescence between droplets. This paper focuses on the effect of the length scale of hydrophobic regions on the dynamics of mutual coalescence between droplets and subsequent drainage. The main hypothesis was that, when the drop size is sufficient, the kinetic energy associated with a coalescence of droplets may cause dynamic advancing of a newly formed drop, leading to further coalescence with nearby droplets and ultimately to a chain reaction. We fabricate bi-philic surfaces with hydrophilic and hydrophobic stripes, and the result confirms that coalescing droplets, when the length scale of droplets increases beyond 0.2mm, indeed display dynamic expansion and chain reaction. Multiple droplets can thus migrate to hydrophilic drain simultaneously even when the initial motion of the droplets was not triggered by the direct contact between the droplet and the hydrophilic drain. Efficiency of drain due to mutual coalescence of droplets varies depending on the length scale of bi-philic patterns, and the drain phenomenon reaches its peak when the width of hydrophobic stripes is between 800μm and 1mm. The Ohnesorge number of droplets draining on noted surfaces is between 0.0042 and 0.0037 respectively. The observed length scale of bi-philic patterns matches that on the Stenocara beetle's fog harvesting back surface. This match between length scales suggests that the surface of the insect is optimized for the drain of harvested water. Copyright © 2017 Elsevier Inc. All rights reserved.

Dynamics in entangled polyethylene melts [Multi time scale dynamics in entangled polyethylene melts

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

Salerno, K. Michael; Agrawal, Anupriya; Peters, Brandon L.

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion at the atomic length scale and motion of the entire macromolecule. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using linear polyethylene as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion with λ methylene groups per CG bead (denoted CGλ) with λ = 2,3,4 and 6 from a fully-atomistic polyethylene melt simulation. By rescaling time in the CG models by a factormore » α, the chain mobility for the atomistic and CG models match. We show that independent of the degree of coarse graining, all measured static and dynamic properties are essentially the same once the dynamic scaling factor α and a non-crossing constraint for the CG6 model are included. The speedup of the CG4 model is about 3 times that of the CG3 model and is comparable to that of the CG6 model. Furthermore, using these CG models we were able to reach times of over 500 μs, allowing us to measure a number of quantities, including the stress relaxation function, plateau modulus and shear viscosity, and compare directly to experiment.« less

Dynamics in entangled polyethylene melts [Multi time scale dynamics in entangled polyethylene melts

DOE PAGES

Salerno, K. Michael; Agrawal, Anupriya; Peters, Brandon L.; ...

2016-10-10

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion at the atomic length scale and motion of the entire macromolecule. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using linear polyethylene as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion with λ methylene groups per CG bead (denoted CGλ) with λ = 2,3,4 and 6 from a fully-atomistic polyethylene melt simulation. By rescaling time in the CG models by a factormore » α, the chain mobility for the atomistic and CG models match. We show that independent of the degree of coarse graining, all measured static and dynamic properties are essentially the same once the dynamic scaling factor α and a non-crossing constraint for the CG6 model are included. The speedup of the CG4 model is about 3 times that of the CG3 model and is comparable to that of the CG6 model. Furthermore, using these CG models we were able to reach times of over 500 μs, allowing us to measure a number of quantities, including the stress relaxation function, plateau modulus and shear viscosity, and compare directly to experiment.« less

Polymer translocation through a nanopore: a showcase of anomalous diffusion.

PubMed

Milchev, A; Dubbeldam, Johan L A; Rostiashvili, Vakhtang G; Vilgis, Thomas A

2009-04-01

We investigate the translocation dynamics of a polymer chain threaded through a membrane nanopore by a chemical potential gradient that acts on the chain segments inside the pore. By means of diverse methods (scaling theory, fractional calculus, and Monte Carlo and molecular dynamics simulations), we demonstrate that the relevant dynamic variable, the transported number of polymer segments, s(t), displays an anomalous diffusive behavior, both with and without an external driving force being present. We show that in the absence of drag force the time tau, needed for a macromolecule of length N to thread from the cis into the trans side of a cell membrane, scales as tauN(2/alpha) with the chain length. The anomalous dynamics of the translocation process is governed by a universal exponent alpha= 2/(2nu + 2 - gamma(1)), which contains the basic universal exponents of polymer physics, nu (the Flory exponent) and gamma(1) (the surface entropic exponent). A closed analytic expression for the probability to find s translocated segments at time t in terms of chain length N and applied drag force f is derived from the fractional Fokker-Planck equation, and shown to provide analytic results for the time variation of the statistical moments and . It turns out that the average translocation time scales as tau proportional, f(-1)N(2/alpha-1). These results are tested and found to be in perfect agreement with extensive Monte Carlo and molecular dynamics computer simulations.

Clustering Effects on Dynamics in Ionomer Solutions: A Neutron Spin Echo Insight

NASA Astrophysics Data System (ADS)

Perahia, Dvora; Wijesinghe, Sidath; Senanayake, Manjula; Wickramasinghe, Anuradhi; Mohottalalage, Supun S.; Ohl, Michael

Ionizable blocks in ionomers associate into aggregates serving as physical cross-links and concurrently form transport pathways. The dynamics of ionomers underline their functionality. Incorporating small numbers of ionic groups into polymers significantly constraint their dynamics. Recent computational studies demonstrated a direct correlation between ionic cluster morphology and polymer dynamics. Here using neutron spin echo, we probe the segmental dynamics of polystyrene sulfonate (PSS) as the degree of sulfonation of the PSS and the solution dielectrics are varied. Specifically, 20Wt% PSS of 11,000 g/mol with polydispersity of 1.02 with 3% and 9% sulfonation were studies in toluene (dielectric constant ɛ = 2.8), a good solvent for polystyrene, and with 5Wt% of ethanol (ɛ = 24.3l) added. The dynamic structure factor S(q,t) was analyzed with a single exponential except for a limited q range where two time constants associated with constraint and mobile segments were detected. S(q,t) exhibits several distinctive time and length scales for the dynamics with a crossover appearing at the length scale of the ionic clusters. NSF DMR 1611136.

Leo Szilard Lectureship Award Talk - Universal Scaling Laws from Cells to Cities; A Physicist's Search for Quantitative, Unified Theories of Biological and Social Structure and Dynamics

NASA Astrophysics Data System (ADS)

West, Geoffrey

2013-04-01

Many of the most challenging, exciting and profound questions facing science and society, from the origins of life to global sustainability, fall under the banner of ``complex adaptive systems.'' This talk explores how scaling can be used to begin to develop physics-inspired quantitative, predictive, coarse-grained theories for understanding their structure, dynamics and organization based on underlying mathematisable principles. Remarkably, most physiological, organisational and life history phenomena in biology and socio-economic systems scale in a simple and ``universal'' fashion: metabolic rate scales approximately as the 3/4-power of mass over 27 orders of magnitude from complex molecules to the largest organisms. Time-scales (such as lifespans and growth-rates) and sizes (such as genome lengths and RNA densities) scale with exponents which are typically simple multiples of 1/4, suggesting that fundamental constraints underlie much of the generic structure and dynamics of living systems. These scaling laws follow from dynamical and geometrical properties of space-filling, fractal-like, hierarchical branching networks, presumed optimised by natural selection. This leads to a general framework that potentially captures essential features of diverse systems including vasculature, ontogenetic growth, cancer, aging and mortality, sleep, cell size, and DNA nucleotide substitution rates. Cities and companies also scale: wages, profits, patents, crime, disease, pollution, road lengths scale similarly across the globe, reflecting underlying universal social network dynamics which point to general principles of organization transcending their individuality. These have dramatic implications for global sustainability: innovation and wealth creation that fuel social systems, left unchecked, potentially sow the seeds for their inevitable collapse.

On the physics of electron ejection from laser-irradiated overdense plasmas

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

Thévenet, M.; Vincenti, H.; Faure, J.

2016-06-15

Using 1D and 2D PIC simulations, we describe and model the backward ejection of electron bunches when a laser pulse reflects off an overdense plasma with a short density gradient on its front side. The dependence on the laser intensity and gradient scale length is studied. It is found that during each laser period, the incident laser pulse generates a large charge-separation field, or plasma capacitor, which accelerates an attosecond bunch of electrons toward vacuum. This process is maximized for short gradient scale lengths and collapses when the gradient scale length is comparable to the laser wavelength. We develop amore » model that reproduces the electron dynamics and the dependence on laser intensity and gradient scale length. This process is shown to be strongly linked with high harmonic generation via the Relativistic Oscillating Mirror mechanism.« less

Length scale effects of friction in particle compaction using atomistic simulations and a friction scaling model

NASA Astrophysics Data System (ADS)

Stone, T. W.; Horstemeyer, M. F.

2012-09-01

The objective of this study is to illustrate and quantify the length scale effects related to interparticle friction under compaction. Previous studies have shown as the length scale of a specimen decreases, the strength of a single crystal metal or ceramic increases. The question underlying this research effort continues the thought—If there is a length scale parameter related to the strength of a material, is there a length scale parameter related to friction? To explore the length scale effects of friction, molecular dynamics (MD) simulations using an embedded atom method potential were performed to analyze the compression of two spherical FCC nickel nanoparticles at different contact angles. In the MD model study, we applied a macroscopic plastic contact formulation to determine the normal plastic contact force at the particle interfaces and used the average shear stress from the MD simulations to determine the tangential contact forces. Combining this information with the Coulomb friction law, we quantified the MD interparticle coefficient of friction and showed good agreement with experimental studies and a Discrete Element Method prediction as a function of contact angle. Lastly, we compared our MD simulation friction values to the tribological predictions of Bhushan and Nosonovsky (BN), who developed a friction scaling model based on strain gradient plasticity and dislocation-assisted sliding that included a length scale parameter. The comparison revealed that the BN elastic friction scaling model did a much better job than the BN plastic scaling model of predicting the coefficient of friction values obtained from the MD simulations.

Hydrological Storage Length Scales Represented by Remote Sensing Estimates of Soil Moisture and Precipitation

NASA Astrophysics Data System (ADS)

Akbar, Ruzbeh; Short Gianotti, Daniel; McColl, Kaighin A.; Haghighi, Erfan; Salvucci, Guido D.; Entekhabi, Dara

2018-03-01

The soil water content profile is often well correlated with the soil moisture state near the surface. They share mutual information such that analysis of surface-only soil moisture is, at times and in conjunction with precipitation information, reflective of deeper soil fluxes and dynamics. This study examines the characteristic length scale, or effective depth Δz, of a simple active hydrological control volume. The volume is described only by precipitation inputs and soil water dynamics evident in surface-only soil moisture observations. To proceed, first an observation-based technique is presented to estimate the soil moisture loss function based on analysis of soil moisture dry-downs and its successive negative increments. Then, the length scale Δz is obtained via an optimization process wherein the root-mean-squared (RMS) differences between surface soil moisture observations and its predictions based on water balance are minimized. The process is entirely observation-driven. The surface soil moisture estimates are obtained from the NASA Soil Moisture Active Passive (SMAP) mission and precipitation from the gauge-corrected Climate Prediction Center daily global precipitation product. The length scale Δz exhibits a clear east-west gradient across the contiguous United States (CONUS), such that large Δz depths (>200 mm) are estimated in wetter regions with larger mean precipitation. The median Δz across CONUS is 135 mm. The spatial variance of Δz is predominantly explained and influenced by precipitation characteristics. Soil properties, especially texture in the form of sand fraction, as well as the mean soil moisture state have a lesser influence on the length scale.

Effects of random initial conditions on the dynamical scaling behaviors of a fixed-energy Manna sandpile model in one dimension

NASA Astrophysics Data System (ADS)

Kwon, Sungchul; Kim, Jin Min

2015-01-01

For a fixed-energy (FE) Manna sandpile model in one dimension, we investigate the effects of random initial conditions on the dynamical scaling behavior of an order parameter. In the FE Manna model, the density ρ of total particles is conserved, and an absorbing phase transition occurs at ρc as ρ varies. In this work, we show that, for a given ρ , random initial distributions of particles lead to the domain structure in which domains with particle densities higher and lower than ρc alternate with each other. In the domain structure, the dominant length scale is the average domain length, which increases via the coalescence of adjacent domains. At ρc, the domain structure slows down the decay of an order parameter and also causes anomalous finite-size effects, i.e., power-law decay followed by an exponential one before the quasisteady state. As a result, the interplay of particle conservation and random initial conditions causes the domain structure, which is the origin of the anomalous dynamical scaling behaviors for random initial conditions.

Configuration memory in patchwork dynamics for low-dimensional spin glasses

NASA Astrophysics Data System (ADS)

Yang, Jie; Middleton, A. Alan

2017-12-01

A patchwork method is used to study the dynamics of loss and recovery of an initial configuration in spin glass models in dimensions d =1 and d =2 . The patchwork heuristic is used to accelerate the dynamics to investigate how models might reproduce the remarkable memory effects seen in experiment. Starting from a ground-state configuration computed for one choice of nearest-neighbor spin couplings, the sample is aged up to a given scale under new random couplings, leading to the partial erasure of the original ground state. The couplings are then restored to the original choice and patchwork coarsening is again applied, in order to assess the recovery of the original state. Eventual recovery of the original ground state upon coarsening is seen in two-dimensional Ising spin glasses and one-dimensional clock models, while one-dimensional Ising spin systems neither lose nor gain overlap with the ground state during the recovery stage. The recovery for the two-dimensional Ising spin glasses suggests scaling relations that lead to a recovery length scale that grows as a power of the aging length scale.

Dynamics of F-actin prefigure the structure of butterfly wing scales.

PubMed

Dinwiddie, April; Null, Ryan; Pizzano, Maria; Chuong, Lisa; Leigh Krup, Alexis; Ee Tan, Hwei; Patel, Nipam H

2014-08-15

The wings of butterflies and moths consist of dorsal and ventral epidermal surfaces that give rise to overlapping layers of scales and hairs (Lepidoptera, "scale wing"). Wing scales (average length ~200 µm) are homologous to insect bristles (macrochaetes), and their colors create the patterns that characterize lepidopteran wings. The topology and surface sculpture of wing scales vary widely, and this architectural complexity arises from variations in the developmental program of the individual scale cells of the wing epithelium. One of the more striking features of lepidopteran wing scales are the longitudinal ridges that run the length of the mature (dead) cell, gathering the cuticularized scale cell surface into pleats on the sides of each scale. While also present around the periphery of other insect bristles and hairs, longitudinal ridges in lepidopteran wing scales gain new significance for their creation of iridescent color through microribs and lamellae. Here we show the dynamics of the highly organized F-actin filaments during scale cell development, and present experimental manipulations of actin polymerization that reveal the essential role of this cytoskeletal component in wing scale elongation and the positioning of longitudinal ribs. Copyright © 2014 Elsevier Inc. All rights reserved.

Multi-Scale Scattering Transform in Music Similarity Measuring

NASA Astrophysics Data System (ADS)

Wang, Ruobai

Scattering transform is a Mel-frequency spectrum based, time-deformation stable method, which can be used in evaluating music similarity. Compared with Dynamic time warping, it has better performance in detecting similar audio signals under local time-frequency deformation. Multi-scale scattering means to combine scattering transforms of different window lengths. This paper argues that, multi-scale scattering transform is a good alternative of dynamic time warping in music similarity measuring. We tested the performance of multi-scale scattering transform against other popular methods, with data designed to represent different conditions.

Inviscid criterion for decomposing scales

NASA Astrophysics Data System (ADS)

Zhao, Dongxiao; Aluie, Hussein

2018-05-01

The proper scale decomposition in flows with significant density variations is not as straightforward as in incompressible flows, with many possible ways to define a "length scale." A choice can be made according to the so-called inviscid criterion [Aluie, Physica D 24, 54 (2013), 10.1016/j.physd.2012.12.009]. It is a kinematic requirement that a scale decomposition yield negligible viscous effects at large enough length scales. It has been proved [Aluie, Physica D 24, 54 (2013), 10.1016/j.physd.2012.12.009] recently that a Favre decomposition satisfies the inviscid criterion, which is necessary to unravel inertial-range dynamics and the cascade. Here we present numerical demonstrations of those results. We also show that two other commonly used decompositions can violate the inviscid criterion and, therefore, are not suitable to study inertial-range dynamics in variable-density and compressible turbulence. Our results have practical modeling implication in showing that viscous terms in Large Eddy Simulations do not need to be modeled and can be neglected.

Synchronous dynamics of zooplankton competitors prevail in temperate lake ecosystems.

PubMed

Vasseur, David A; Fox, Jeremy W; Gonzalez, Andrew; Adrian, Rita; Beisner, Beatrix E; Helmus, Matthew R; Johnson, Catherine; Kratina, Pavel; Kremer, Colin; de Mazancourt, Claire; Miller, Elizabeth; Nelson, William A; Paterson, Michael; Rusak, James A; Shurin, Jonathan B; Steiner, Christopher F

2014-08-07

Although competing species are expected to exhibit compensatory dynamics (negative temporal covariation), empirical work has demonstrated that competitive communities often exhibit synchronous dynamics (positive temporal covariation). This has led to the suggestion that environmental forcing dominates species dynamics; however, synchronous and compensatory dynamics may appear at different length scales and/or at different times, making it challenging to identify their relative importance. We compiled 58 long-term datasets of zooplankton abundance in north-temperate and sub-tropical lakes and used wavelet analysis to quantify general patterns in the times and scales at which synchronous/compensatory dynamics dominated zooplankton communities in different regions and across the entire dataset. Synchronous dynamics were far more prevalent at all scales and times and were ubiquitous at the annual scale. Although we found compensatory dynamics in approximately 14% of all combinations of time period/scale/lake, there were no consistent scales or time periods during which compensatory dynamics were apparent across different regions. Our results suggest that the processes driving compensatory dynamics may be local in their extent, while those generating synchronous dynamics operate at much larger scales. This highlights an important gap in our understanding of the interaction between environmental and biotic forces that structure communities. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

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

Stershic, Andrew J.; Dolbow, John E.; Moës, Nicolas

The Thick Level-Set (TLS) model is implemented to simulate brittle media undergoing dynamic fragmentation. This non-local model is discretized by the finite element method with damage represented as a continuous field over the domain. A level-set function defines the extent and severity of damage, and a length scale is introduced to limit the damage gradient. Numerical studies in one dimension demonstrate that the proposed method reproduces the rate-dependent energy dissipation and fragment length observations from analytical, numerical, and experimental approaches. In conclusion, additional studies emphasize the importance of appropriate bulk constitutive models and sufficient spatial resolution of the length scale.

Multiscale Modeling of Multiphase Fluid Flow

DTIC Science & Technology

2016-08-01

the disparate time and length scales involved in modeling fluid flow and heat transfer. Molecular dynamics simulations were carried out to provide a...fluid dynamics methods were used to investigate the heat transfer process in open-cell micro-foam with phase change material; enhancement of natural...Computational fluid dynamics, Heat transfer, Phase change material in Micro-foam, Molecular Dynamics, Multiphase flow, Multiscale modeling, Natural

Role of medium heterogeneity and viscosity contrast in miscible flow regimes and mixing zone growth: A computational pore-scale approach

NASA Astrophysics Data System (ADS)

Afshari, Saied; Hejazi, S. Hossein; Kantzas, Apostolos

2018-05-01

Miscible displacement of fluids in porous media is often characterized by the scaling of the mixing zone length with displacement time. Depending on the viscosity contrast of fluids, the scaling law varies between the square root relationship, a sign for dispersive transport regime during stable displacement, and the linear relationship, which represents the viscous fingering regime during an unstable displacement. The presence of heterogeneities in a porous medium significantly affects the scaling behavior of the mixing length as it interacts with the viscosity contrast to control the mixing of fluids in the pore space. In this study, the dynamics of the flow and transport during both unit and adverse viscosity ratio miscible displacements are investigated in heterogeneous packings of circular grains using pore-scale numerical simulations. The pore-scale heterogeneity level is characterized by the variations of the grain diameter and velocity field. The growth of mixing length is employed to identify the nature of the miscible transport regime at different viscosity ratios and heterogeneity levels. It is shown that as the viscosity ratio increases to higher adverse values, the scaling law of mixing length gradually shifts from dispersive to fingering nature up to a certain viscosity ratio and remains almost the same afterwards. In heterogeneous media, the mixing length scaling law is observed to be generally governed by the variations of the velocity field rather than the grain size. Furthermore, the normalization of mixing length temporal plots with respect to the governing parameters of viscosity ratio, heterogeneity, medium length, and medium aspect ratio is performed. The results indicate that mixing length scales exponentially with log-viscosity ratio and grain size standard deviation while the impact of aspect ratio is insignificant. For stable flows, mixing length scales with the square root of medium length, whereas it changes linearly with length during unstable flows. This scaling procedure allows us to describe the temporal variation of mixing length using a generalized curve for various combinations of the flow conditions and porous medium properties.

A numerical investigation of the interplay between fireline length, geometry, and rate of spread

Treesearch

J. M. Canfield; R. R. Linn; J. A. Sauer; M. Finney; J. Forthofer

2014-01-01

The current study focuses on coupled dynamics and resultant geometry of fireline segments of various ignition lengths. As an example, for ignition lines of length scales typical for field experiments, fireline curvature is the result of a competition between the head fire and the flanks of the fire. A number of physical features (i.e. buoyancy and wind field divergence...

Structure and Dynamics of Interacting Nanoparticles in Semidilute Polymer Solutions

DOE PAGES

Pollng-Skutvik, Ryan; Mongcopa, Katrina Irene S.; Faraone, Antonio; ...

2016-08-17

We investigate the structure and dynamics of silica nanoparticles and polymer chains in semidilute solutions of high molecular weight polystyrene in 2-butanone to determine the effect of long-range interparticle interactions on the coupling between particle and polymer dynamics. Particles at concentrations of 1–10 wt % are well dispersed in the semidilute polymer solutions and exhibit long-range electrostatic repulsions between particles. Because the particles are comparably sized to the radius of gyration of the polymer, the particle dynamics is predicted to couple to that of the polymer. We verify that the polymer structure and dynamics are not significantly affected by themore » particles, indicating that the particle–polymer coupling does not change with increasing particle loading. We find that the coupling between the dynamics of comparably sized particles and polymer results in subdiffusive particle dynamics, as expected. Over the interparticle distance, however, the particle dynamics is hindered and not fully described by the relaxation of the surrounding polymer chains. Instead, the particle dynamics is inversely related to the structure factor, suggesting that physical particle–polymer coupling on short length scales and interparticle interactions on long length scales both present energetic barriers to particle motion that lead to subdiffusive dynamics and de Gennes narrowing, respectively.« less

Collective dynamics of cell migration and cell rearrangements

NASA Astrophysics Data System (ADS)

Kabla, Alexandre

Understanding multicellular processes such as embryo development or cancer metastasis requires to decipher the contributions of local cell autonomous behaviours and long range interactions with the tissue environment. A key question in this context concerns the emergence of large scale coordination in cell behaviours, a requirement for collective cell migration or convergent extension. I will present a few examples where physical and mechanical aspects play a significant role in driving tissue scale dynamics.

All-electrical detection of spin dynamics in magnetic antidot lattices by the inverse spin Hall effect

DOE PAGES

Jungfleisch, Matthias B.; Zhang, Wei; Ding, Junjia; ...

2016-02-03

The understanding of spin dynamics in laterally confined structures on sub-micron length scales has become a significant aspect of the development of novel magnetic storage technologies. Numerous ferromagnetic resonance measurements, optical characterization by Kerr microscopy and Brillouin light scattering spectroscopy and x-ray studies were carried out to detect the dynamics in patterned magnetic antidot lattices. Here, we investigate Oersted-field driven spin dynamics in rectangular Ni80Fe20/Pt antidot lattices with different lattice parameters by electrical means. When the system is driven to resonance, a dc voltage across the length of the sample is detected that changes its sign upon field reversal, whichmore » is in agreement with a rectification mechanism based on the inverse spin Hall effect. Furthermore, we show that the voltage output scales linearly with the applied microwave drive in the investigated range of powers. Lastly, our findings have direct implications on the development of engineered magnonics applications and devices.« less

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.

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.

Dynamics of Phenanthrenequinone on Carbon Nano-Onion Surfaces Probed by Quasielastic Neutron Scattering

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

Anjos, Daniela M; Mamontov, Eugene; Brown, Gilbert M

We used quasielastic neutron scattering (QENS) to study the dynamics of phenanthrenequinone (PQ) on the surface of onion-like carbon (OLC), or so called carbon onions, as a function of surface coverage and temperature. For both the high- and low-coverage samples, we observed two diffusion processes; a faster process and nearly an order of magnitude slower process. On the high-coverage surface, the slow diffusion process is of long-range translational character, whereas the fast diffusion process is spatially localized on the length scale of ~ 4.7 . On the low-coverage surface, both diffusion processes are spatially localized; on the same length scalemore » of ~ 4.7 for the fast diffusion and a somewhat larger length scale for the slow diffusion. Arrhenius temperature dependence is observed except for the long-range diffusion on the high-coverage surface. We attribute the fast diffusion process to the generic localized in-cage dynamics of PQ molecules, and the slow diffusion process to the long-range translational dynamics of PQ molecules, which, depending on the coverage, may be either spatially restricted, or long-range. On the low-coverage surface, uniform surface coverage is not attained, and the PQ molecules experience the effect of spatial constraints on their long-range translational dynamics. Unexpectedly, the dynamics of PQ molecules on OLC as a function of temperature and surface coverage bears qualitative resemblance to the dynamics of water molecules on oxide surfaces, including practically temperature-independent residence times for the low-coverage surface. The dynamics features that we observed may be universal across different classes of surface adsorbates.« less

Uncoupled poroelastic and intrinsic viscoelastic dissipation in cartilage.

PubMed

Han, Guebum; Hess, Cole; Eriten, Melih; Henak, Corinne R

2018-04-26

This paper studies uncoupled poroelastic (flow-dependent) and intrinsic viscoelastic (flow-independent) energy dissipation mechanisms via their dependence on characteristic lengths to understand the root of cartilage's broadband dissipation behavior. Phase shift and dynamic modulus were measured from dynamic microindentation tests conducted on hydrated cartilage at different contact radii, as well as on dehydrated cartilage. Cartilage weight and thickness were recorded during dehydration. Phase shifts revealed poroelastic- and viscoelastic-dominant dissipation regimes in hydrated cartilage. Specifically, phase shift at a relatively small radius was governed by poroviscoelasticity, while phase shift at a relatively large radius was dominantly governed by intrinsic viscoelasticity. The uncoupled dissipation mechanisms demonstrated that intrinsic viscoelastic dissipation provided sustained broadband dissipation for all length scales, and additional poroelastic dissipation increased total dissipation at small length scales. Dehydration decreased intrinsic viscoelastic dissipation of cartilage. The findings demonstrated a possibility to measure poroelastic and intrinsic viscoelastic properties of cartilage at similar microscale lengths. Also they encouraged development of broadband cartilage like-dampers and provided important design parameters to maximize their performance. Copyright © 2018 Elsevier Ltd. All rights reserved.

Dynamic Behavior of Engineered Lattice Materials

PubMed Central

Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.

2016-01-01

Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697

Scale effects in crystal plasticity

NASA Astrophysics Data System (ADS)

Padubidri Janardhanachar, Guruprasad

The goal of this research work is to further the understanding of crystal plasticity, particularly at reduced structural and material length scales. Fundamental understanding of plasticity is central to various challenges facing design and manufacturing of materials for structural and electronic device applications. The development of microstructurally tailored advanced metallic materials with enhanced mechanical properties that can withstand extremes in stress, strain, and temperature, will aid in increasing the efficiency of power generating systems by allowing them to work at higher temperatures and pressures. High specific strength materials can lead to low fuel consumption in transport vehicles. Experiments have shown that enhanced mechanical properties can be obtained in materials by constraining their size, microstructure (e.g. grain size), or both for various applications. For the successful design of these materials, it is necessary to have a thorough understanding of the influence of different length scales and evolving microstructure on the overall behavior. In this study, distinction is made between the effect of structural and material length scale on the mechanical behavior of materials. A length scale associated with an underlying physical mechanism influencing the mechanical behavior can overlap with either structural length scales or material length scales. If it overlaps with structural length scales, then the material is said to be dimensionally constrained. On the other hand, if it overlaps with material length scales, for example grain size, then the material is said to be microstructurally constrained. The objectives of this research work are: (1) to investigate scale and size effects due to dimensional constraints; (2) to investigate size effects due to microstructural constraints; and (3) to develop a size dependent hardening model through coarse graining of dislocation dynamics. A discrete dislocation dynamics (DDD) framework where the scale of analysis is intermediate between a fully discretized (e.g. atomistic) and fully continuum is used for this study. This mesoscale tool allows to address all the stated objectives of this study within a single framework. Within this framework, the effect of structural and the material length scales are naturally accounted for in the simulations and need not be specified in an ad hoc manner, as in some continuum models. It holds the promise of connecting the evolution of the defect microstructure to the effective response of the crystal. Further, it provides useful information to develop physically motivated continuum models to model size effects in materials. The contributions of this study are: (a) provides a new interpretation of mechanical size effect due to only dimensional constraint using DDD; (b) a development of an experimentally validated DDD simulation methodology to model Cu micropillars; (c) a coarse graining technique using DDD to develop a phenomenological model to capture size effect on strain hardening; and (d) a development of a DDD framework for polycrystals to investigate grain size effect on yield strength and strain hardening.

Relationships among age, gender, anthropometric characteristics, and dynamic balance in children 5 to 12 years old.

PubMed

Butz, Sarah M; Sweeney, Jane K; Roberts, Pamela L; Rauh, Mitchell J

2015-01-01

To examine relationships among age, gender, anthropometrics, and dynamic balance. Height, weight, and arm and foot length were measured in 160 children with typical development aged 5 to 12 years. Dynamic balance was assessed using the Timed Up and Go (TUG) test, Pediatric Reach Test (PRT), and Pediatric Balance Scale (PBS). Moderate to good positive relationships (r = 0.61 and r = 0.56) were found between increasing age and PRT and PBS scores. A fair negative relationship (r = -0.49) was observed between age and TUG test. No significant gender-by-age group difference was observed. Age had the strongest influence on TUG and PBS scores; arm length had the strongest influence on PRT scores. Dynamic balance ability is directly related to chronological age. Age and arm length have the strongest relationships with balance scores. These findings may assist pediatric therapists in selecting dynamic balance tests according to age rather than specific diagnosis.

Brownian dynamics simulation of amphiphilic block copolymers with different tail lengths, comparison with theory and comicelles.

PubMed

Hafezi, Mohammad-Javad; Sharif, Farhad

2015-11-01

Study on the effect of amphiphilic copolymers structure on their self assembly is an interesting subject, with important applications in the area of drug delivery and biological system treatments. Brownian dynamics simulations were performed to study self-assembly of the linear amphiphilic block copolymers with the same hydrophilic head, but hydrophobic tails of different lengths. Critical micelle concentration (CMC), gyration radius distribution, micelle size distribution, density profiles of micelles, shape anisotropy, and dynamics of micellization were investigated as a function of tail length. Simulation results were compared with predictions from theory and simulation for mixed systems of block copolymers with long and short hydrophobic tail, reported in our previous work. Interestingly, the equilibrium structural and dynamic parameters of pure and mixed block copolymers were similarly dependant on the intrinsic/apparent hydrophobic block length. Log (CMC) was, however; proportional to the tail length and had a different behavior compared to the mixed system. The power law scaling relation of equilibrium structural parameters for amphiphilic block copolymers predicts the same dependence for similar hydrophobic tail lengths, but the power law prediction of CMC is different, which is due to its simplifying assumptions as discussed here. Copyright © 2015 Elsevier Inc. All rights reserved.

Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

We perform molecular dynamics simulations to study the effect of charged surfaces on the intermediate and long time dynamics of water in nanoconfinements. Here, we use the transferable interaction potential with five points (TIP5P) model of a water molecule confined in both hydrophobic and charged surfaces. For a single molecular layer of water between the surfaces, we find that the temperature dependence of the lateral diffusion constant of water up to very high temperatures remains Arrhenius with a high activation energy. In case of charged surfaces, however, the dynamics of water in the intermediate time regime is drastically modified presumably due to the transient coupling of dipoles of water molecules with electric field fluctuations induced by charges on the confining surfaces. Specifically, the lateral mean square displacements display a distinct super-diffusive behavior at intermediate time scale, defined as the time scale between ballistic and diffusive regimes. This change in the intermediate time-scale dynamics in the charged confinement leads to the enhancement of long-time dynamics as reflected in increasing diffusion constant. We introduce a simple model for a possible explanation of the super-diffusive behavior and find it to be in good agreement with our simulation results. Furthermore, we find that confinement and the surface polarity enhance the low frequency vibration in confinement compared to bulk water. By introducing a new effective length scale of coupling between translational and orientational motions, we find that the length scale increases with the increasing strength of the surface polarity. Further, we calculate the correlation between the diffusion constant and the excess entropy and find a disordering effect of polar surfaces on the structure of water. Finally, we find that the empirical relation between the diffusion constant and the excess entropy holds for a monolayer of water in nanoconfinement.

Microtubule Dynamics Scale with Cell Size to Set Spindle Length and Assembly Timing.

PubMed

Lacroix, Benjamin; Letort, Gaëlle; Pitayu, Laras; Sallé, Jérémy; Stefanutti, Marine; Maton, Gilliane; Ladouceur, Anne-Marie; Canman, Julie C; Maddox, Paul S; Maddox, Amy S; Minc, Nicolas; Nédélec, François; Dumont, Julien

2018-05-21

Successive cell divisions during embryonic cleavage create increasingly smaller cells, so intracellular structures must adapt accordingly. Mitotic spindle size correlates with cell size, but the mechanisms for this scaling remain unclear. Using live cell imaging, we analyzed spindle scaling during embryo cleavage in the nematode Caenorhabditis elegans and sea urchin Paracentrotus lividus. We reveal a common scaling mechanism, where the growth rate of spindle microtubules scales with cell volume, which explains spindle shortening. Spindle assembly timing is, however, constant throughout successive divisions. Analyses in silico suggest that controlling the microtubule growth rate is sufficient to scale spindle length and maintain a constant assembly timing. We tested our in silico predictions to demonstrate that modulating cell volume or microtubule growth rate in vivo induces a proportional spindle size change. Our results suggest that scalability of the microtubule growth rate when cell size varies adapts spindle length to cell volume. Copyright © 2018 Elsevier Inc. All rights reserved.

Evolution over time of the Milky Way's disc shape

NASA Astrophysics Data System (ADS)

Amôres, E. B.; Robin, A. C.; Reylé, C.

2017-06-01

Context. Galactic structure studies can be used as a path to constrain the scenario of formation and evolution of our Galaxy. The dependence with the age of stellar population parameters would be linked with the history of star formation and dynamical evolution. Aims: We aim to investigate the structures of the outer Galaxy, such as the scale length, disc truncation, warp and flare of the thin disc and study their dependence with age by using 2MASS data and a population synthesis model (the so-called Besançon Galaxy Model). Methods: We have used a genetic algorithm to adjust the parameters on the observed colour-magnitude diagrams at longitudes 80° ≤ ℓ ≤ 280° for | b | ≤ 5.5°. We explored parameter degeneracies and uncertainties. Results: We identify a clear dependence of the thin disc scale length, warp and flare shapes with age. The scale length is found to vary between 3.8 kpc for the youngest to about 2 kpc for the oldest. The warp shows a complex structure, clearly asymmetrical with a node angle changing with age from approximately 165° for old stars to 195° for young stars. The outer disc is also flaring with a scale height that varies by a factor of two between the solar neighbourhood and a Galactocentric distance of 12 kpc. Conclusions: We conclude that the thin disc scale length is in good agreement with the inside-out formation scenario and that the outer disc is not in dynamical equilibrium. The warp deformation with time may provide some clues to its origin.

Effect of Glycerol Water Binary Mixtures on the Structure and Dynamics of Protein Solutions

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

Ghattyvenkatakrishna, Pavan K; Carri, Gustavo A.

We have performed 20ns of fully atomistic molecular dynamics simulations of Hen Egg-White Lysozyme in 0, 10, 20, 30 and 100% by weight of glycerol in water to better understand the microscopic physics behind the bioprotection offered by glycerol to naturally occuring biological systems. The sovlent exposure of protein surface residues changes when glycerol is introduced. The dynamic behavior of the protein, as quantified by the Incoherent Intermediate Scattering Function, shows a non-monotonic dependence on glycerol content. The fluctuations of the protein residues with respect to each other were found to be similar in all water containing solvents; but differentmore » from the pure glycerol case. The increase in the number of protein glycerol hydrogen bonds in glycerol water binary mixtures explains the slowing down of protein dynamics as the glycerol content increases. We also explored the dynamic behavior of the hydration layer. We show that the short-length scale dynamics of this layer are insenstive to glycerol concentration. However, the long-length scale behavior shows a significant dependence on glycerol content. We also provide insights into the behavior of bound and mobile water molecules.« less

Blob-Spring Model for the Dynamics of Ring Polymer in Obstacle Environment

NASA Astrophysics Data System (ADS)

Lele, Ashish K.; Iyer, Balaji V. S.; Juvekar, Vinay A.

2008-07-01

The dynamical behavior of cyclic macromolecules in a fixed obstacle (FO) environment is very different than the behavior of linear chains in the same topological environment; while the latter relax by a snake-like reptational motion from their chain ends the former can relax only by contour length fluctuations since they are endless. Duke, Obukhov and Rubinstein proposed a scaling model (the DOR model) to interpret the dynamical scaling exponents shown by Monte Carlo simulations of rings in a FO environment. We present a model (blob-spring model) to describe the dynamics of flexible and non-concatenated ring polymer in FO environment based on a theoretical formulation developed for the dynamics of an unentangled fractal polymer. We argue that the perpetual evolution of ring perimeter by the motion of contour segments results in an extra frictional load. Our model predicts self-similar dynamics with scaling exponents for the molecular weight dependence of diffusion coefficient and relaxation times that are in agreement with the scaling model proposed by Obukhov et al.

Dynamic screening in a two-species asymmetric exclusion process

NASA Astrophysics Data System (ADS)

Kim, Kyung Hyuk; den Nijs, Marcel

2007-08-01

The dynamic scaling properties of the one-dimensional Burgers equation are expected to change with the inclusion of additional conserved degrees of freedom. We study this by means of one-dimensional (1D) driven lattice gas models that conserve both mass and momentum. The most elementary version of this is the Arndt-Heinzel-Rittenberg (AHR) process, which is usually presented as a two-species diffusion process, with particles of opposite charge hopping in opposite directions and with a variable passing probability. From the hydrodynamics perspective this can be viewed as two coupled Burgers equations, with the number of positive and negative momentum quanta individually conserved. We determine the dynamic scaling dimension of the AHR process from the time evolution of the two-point correlation functions, and find numerically that the dynamic critical exponent is consistent with simple Kardar-Parisi-Zhang- (KPZ) type scaling. We establish that this is the result of perfect screening of fluctuations in the stationary state. The two-point correlations decay exponentially in our simulations and in such a manner that in terms of quasiparticles, fluctuations fully screen each other at coarse grained length scales. We prove this screening rigorously using the analytic matrix product structure of the stationary state. The proof suggests the existence of a topological invariant. The process remains in the KPZ universality class but only in the sense of a factorization, as (KPZ)2 . The two Burgers equations decouple at large length scales due to the perfect screening.

Buckling Causes Nonlinear Dynamics of Filamentous Viruses Driven through Nanopores.

PubMed

McMullen, Angus; de Haan, Hendrick W; Tang, Jay X; Stein, Derek

2018-02-16

Measurements and Langevin dynamics simulations of filamentous viruses driven through solid-state nanopores reveal a superlinear rise in the translocation velocity with driving force. The mobility also scales with the length of the virus in a nontrivial way that depends on the force. These dynamics are consequences of the buckling of the leading portion of a virus as it emerges from the nanopore and is put under compressive stress by the viscous forces it encounters. The leading tip of a buckled virus stalls and this reduces the total viscous drag force. We present a scaling theory that connects the solid mechanics to the nonlinear dynamics of polyelectrolytes translocating nanopores.

Buckling Causes Nonlinear Dynamics of Filamentous Viruses Driven through Nanopores

NASA Astrophysics Data System (ADS)

McMullen, Angus; de Haan, Hendrick W.; Tang, Jay X.; Stein, Derek

2018-02-01

Measurements and Langevin dynamics simulations of filamentous viruses driven through solid-state nanopores reveal a superlinear rise in the translocation velocity with driving force. The mobility also scales with the length of the virus in a nontrivial way that depends on the force. These dynamics are consequences of the buckling of the leading portion of a virus as it emerges from the nanopore and is put under compressive stress by the viscous forces it encounters. The leading tip of a buckled virus stalls and this reduces the total viscous drag force. We present a scaling theory that connects the solid mechanics to the nonlinear dynamics of polyelectrolytes translocating nanopores.

Benchmarking sheath subgrid boundary conditions for macroscopic-scale simulations

NASA Astrophysics Data System (ADS)

Jenkins, T. G.; Smithe, D. N.

2015-02-01

The formation of sheaths near metallic or dielectric-coated wall materials in contact with a plasma is ubiquitous, often giving rise to physical phenomena (sputtering, secondary electron emission, etc) which influence plasma properties and dynamics both near and far from the material interface. In this paper, we use first-principles PIC simulations of such interfaces to formulate a subgrid sheath boundary condition which encapsulates fundamental aspects of the sheath behavior at the interface. Such a boundary condition, based on the capacitive behavior of the sheath, is shown to be useful in fluid simulations wherein sheath scale lengths are substantially smaller than scale lengths for other relevant physical processes (e.g. radiofrequency wavelengths), in that it enables kinetic processes associated with the presence of the sheath to be numerically modeled without explicit resolution of spatial and temporal sheath scales such as electron Debye length or plasma frequency.

Effect of artificial length scales in large eddy simulation of a neutral atmospheric boundary layer flow: A simple solution to log-layer mismatch

NASA Astrophysics Data System (ADS)

Chatterjee, Tanmoy; Peet, Yulia T.

2017-07-01

A large eddy simulation (LES) methodology coupled with near-wall modeling has been implemented in the current study for high Re neutral atmospheric boundary layer flows using an exponentially accurate spectral element method in an open-source research code Nek 5000. The effect of artificial length scales due to subgrid scale (SGS) and near wall modeling (NWM) on the scaling laws and structure of the inner and outer layer eddies is studied using varying SGS and NWM parameters in the spectral element framework. The study provides an understanding of the various length scales and dynamics of the eddies affected by the LES model and also the fundamental physics behind the inner and outer layer eddies which are responsible for the correct behavior of the mean statistics in accordance with the definition of equilibrium layers by Townsend. An economical and accurate LES model based on capturing the near wall coherent eddies has been designed, which is successful in eliminating the artificial length scale effects like the log-layer mismatch or the secondary peak generation in the streamwise variance.

Scaling of avian bipedal locomotion reveals independent effects of body mass and leg posture on gait.

PubMed

Daley, Monica A; Birn-Jeffery, Aleksandra

2018-05-22

Birds provide an interesting opportunity to study the relationships between body size, limb morphology and bipedal locomotor function. Birds are ecologically diverse and span a large range of body size and limb proportions, yet all use their hindlimbs for bipedal terrestrial locomotion, for at least some part of their life history. Here, we review the scaling of avian striding bipedal gaits to explore how body mass and leg morphology influence walking and running. We collate literature data from 21 species, spanning a 2500× range in body mass from painted quail to ostriches. Using dynamic similarity theory to interpret scaling trends, we find evidence for independent effects of body mass, leg length and leg posture on gait. We find no evidence for scaling of duty factor with body size, suggesting that vertical forces scale with dynamic similarity. However, at dynamically similar speeds, large birds use relatively shorter stride lengths and higher stride frequencies compared with small birds. We also find that birds with long legs for their mass, such as the white stork and red-legged seriema, use longer strides and lower swing frequencies, consistent with the influence of high limb inertia on gait. We discuss the observed scaling of avian bipedal gait in relation to mechanical demands for force, work and power relative to muscle actuator capacity, muscle activation costs related to leg cycling frequency, and considerations of stability and agility. Many opportunities remain for future work to investigate how morphology influences gait dynamics among birds specialized for different habitats and locomotor behaviors. © 2018. Published by The Company of Biologists Ltd.

Direct comparison of elastic incoherent neutron scattering experiments with molecular dynamics simulations of DMPC phase transitions.

PubMed

Aoun, Bachir; Pellegrini, Eric; Trapp, Marcus; Natali, Francesca; Cantù, Laura; Brocca, Paola; Gerelli, Yuri; Demé, Bruno; Marek Koza, Michael; Johnson, Mark; Peters, Judith

2016-04-01

Neutron scattering techniques have been employed to investigate 1,2-dimyristoyl-sn -glycero-3-phosphocholine (DMPC) membranes in the form of multilamellar vesicles (MLVs) and deposited, stacked multilamellar-bilayers (MLBs), covering transitions from the gel to the liquid phase. Neutron diffraction was used to characterise the samples in terms of transition temperatures, whereas elastic incoherent neutron scattering (EINS) demonstrates that the dynamics on the sub-macromolecular length-scale and pico- to nano-second time-scale are correlated with the structural transitions through a discontinuity in the observed elastic intensities and the derived mean square displacements. Molecular dynamics simulations have been performed in parallel focussing on the length-, time- and temperature-scales of the neutron experiments. They correctly reproduce the structural features of the main gel-liquid phase transition. Particular emphasis is placed on the dynamical amplitudes derived from experiment and simulations. Two methods are used to analyse the experimental data and mean square displacements. They agree within a factor of 2 irrespective of the probed time-scale, i.e. the instrument utilized. Mean square displacements computed from simulations show a comparable level of agreement with the experimental values, albeit, the best match with the two methods varies for the two instruments. Consequently, experiments and simulations together give a consistent picture of the structural and dynamical aspects of the main lipid transition and provide a basis for future, theoretical modelling of dynamics and phase behaviour in membranes. The need for more detailed analytical models is pointed out by the remaining variation of the dynamical amplitudes derived in two different ways from experiments on the one hand and simulations on the other.

Broadband Structural Dynamics: Understanding the Impulse-Response of Structures Across Multiple Length and Time Scales

DTIC Science & Technology

2010-08-18

Spectral domain response calculated • Time domain response obtained through inverse transform Approach 4: WASABI Wavelet Analysis of Structural Anomalies...differences at unity scale! Time Function Transform Apply Spectral Domain Transfer Function Time Function Inverse Transform Transform Transform  mtP

Modeling and Simulation of Nanoindentation

NASA Astrophysics Data System (ADS)

Huang, Sixie; Zhou, Caizhi

2017-11-01

Nanoindentation is a hardness test method applied to small volumes of material which can provide some unique effects and spark many related research activities. To fully understand the phenomena observed during nanoindentation tests, modeling and simulation methods have been developed to predict the mechanical response of materials during nanoindentation. However, challenges remain with those computational approaches, because of their length scale, predictive capability, and accuracy. This article reviews recent progress and challenges for modeling and simulation of nanoindentation, including an overview of molecular dynamics, the quasicontinuum method, discrete dislocation dynamics, and the crystal plasticity finite element method, and discusses how to integrate multiscale modeling approaches seamlessly with experimental studies to understand the length-scale effects and microstructure evolution during nanoindentation tests, creating a unique opportunity to establish new calibration procedures for the nanoindentation technique.

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.

Compressing a confined DNA: from nano-channel to nano-cavity

NASA Astrophysics Data System (ADS)

Sakaue, Takahiro

2018-06-01

We analyze the behavior of a semiflexible polymer confined in nanochannel under compression in axial direction. Key to our discussion is the identification of two length scales; the correlation length ξ of concentration fluctuation and what we call the segregation length . These length scales, while degenerate in uncompressed state in nanochannel, generally split as upon compression, and the way they compete with the system size during the compression determines the crossover from quasi-1D nanochannel to quasi-0D nanocavity behaviors. For a flexible polymer, the story becomes very simple, which corresponds to a special limit of our description, but a much richer behavior is expected for a semiflexible polymer relevant to DNA in confined spaces. We also briefly discuss the dynamical properties of the compressed polymer.

Coarse-Grained Models for Protein-Cell Membrane Interactions

PubMed Central

Bradley, Ryan; Radhakrishnan, Ravi

2015-01-01

The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which proteins modulate membrane physics. Linking these models across time and length scales in a multiscale model explains how atomistic information propagates to larger scales. This paper reviews continuum modeling and coarse-grained molecular dynamics methods, which connect atomistic simulations and single-molecule experiments with the observed microscopic or mesoscale properties of soft-matter systems essential to our understanding of cells, particularly those involved in sculpting and remodeling cell membranes. PMID:26613047

Scaling of Directed Dynamical Small-World Networks with Random Responses

NASA Astrophysics Data System (ADS)

Zhu, Chen-Ping; Xiong, Shi-Jie; Tian, Ying-Jie; Li, Nan; Jiang, Ke-Sheng

2004-05-01

A dynamical model of small-world networks, with directed links which describe various correlations in social and natural phenomena, is presented. Random responses of sites to the input message are introduced to simulate real systems. The interplay of these ingredients results in the collective dynamical evolution of a spinlike variable S(t) of the whole network. The global average spreading length s and average spreading time s are found to scale as p-αln(N with different exponents. Meanwhile, S(t) behaves in a duple scaling form for N≫N*: S˜f(p-βqγt˜), where p and q are rewiring and external parameters, α, β, and γ are scaling exponents, and f(t˜) is a universal function. Possible applications of the model are discussed.

Stability and dewetting of metal nanoparticle filled thin polymer films: control of instability length scale and dynamics.

PubMed

Mukherjee, Rabibrata; Das, Soma; Das, Anindya; Sharma, Satinder K; Raychaudhuri, Arup K; Sharma, Ashutosh

2010-07-27

We investigate the influence of gold nanoparticle addition on the stability, dewetting, and pattern formation in ultrathin polymer-nanoparticle (NP) composite films by examining the length and time scales of instability, morphology, and dynamics of dewetting. For these 10-50 nm thick (h) polystyrene (PS) thin films containing uncapped gold nanoparticles (diameter approximately 3-4 nm), transitions from complete dewetting to arrested dewetting to absolute stability were observed depending on the concentration of the particles. Experiments show the existence of three distinct stability regimes: regime 1, complete dewetting leading to droplet formation for nanoparticle concentration of 2% (w/w) or below; regime 2, partial dewetting leading to formation of arrested holes for NP concentrations in the range of 3-6%; and regime 3, complete inhibition of dewetting for NP concentrations of 7% and above. Major results are (a) length scale of instability, where lambdaH approximately hn remains unchanged with NP concentration in regime 1 (n approximately 2) but increases in regime 2 with a change in the scaling relation (n approximately 3-3.5); (b) dynamics of instability and dewetting becomes progressively sluggish with an increase in the NP concentration; (c) there are distinct regimes of dewetting velocity at low NP concentrations; (d) force modulation AFM, as well as micro-Raman analysis, shows phase separation and aggregation of the gold nanoparticles within each dewetted polymer droplet leading to the formation of a metal core-polymer shell morphology. The polymer shell could be removed by washing in a selective solvent, thus exposing an array of bare gold nanoparticle aggregates.

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

The self-preservation of dissipation elements in homogeneous isotropic decaying turbulence

NASA Astrophysics Data System (ADS)

Gauding, Michael; Danaila, Luminita; Varea, Emilien

2017-11-01

The concept of self-preservation has played an important role in shaping the understanding of turbulent flows. The assumption of complete self-preservation imposes certain constrains on the dynamics of the flow, allowing to express statistics by choosing an appropriate unique length scale. Another approach in turbulence research is to study the dynamics of geometrical objects, like dissipation elements (DE). DE appear as coherent space-filling structures in turbulent scalar fields and can be parameterized by the linear length between their ending points. This distance is a natural length scale that provides information about the local structure of turbulence. In this work, the evolution of DE in decaying turbulence is investigated from a self-preservation perspective. The analysis is based on data obtained from direct numerical simulations (DNS). The temporal evolution of DE is governed by a complex process, involving cutting and reconnection events, which change the number and consequently also the length of DE. An analysis of the evolution equation for the probability density function of the length of DE is carried out and leads to specific constraints for the self-preservation of DE, which are justified from DNS. Financial support was provided by Labex EMC3 (under the Grant VAVIDEN), Normandy Region and FEDER.

Local dynamics and spatiotemporal chaos. The Kuramoto- Sivashinsky equation: A case study

NASA Astrophysics Data System (ADS)

Wittenberg, Ralf Werner

The nature of spatiotemporal chaos in extended continuous systems is not yet well-understood. In this thesis, a model partial differential equation, the Kuramoto- Sivashinsky (KS) equation ut+uxxxx+uxx+uux =0 on a large one-dimensional periodic domain, is studied analytically, numerically, and through modeling to obtain a more detailed understanding of the observed spatiotemporally complex dynamics. In particular, with the aid of a wavelet decomposition, the relevant dynamical interactions are shown to be localized in space and scale. Motivated by these results, and by the idea that the attractor on a large domain may be understood via attractors on smaller domains, a spatially localized low- dimensional model for a minimal chaotic box is proposed. A (de)stabilized extension of the KS equation has recently attracted increased interest; for this situation, dissipativity and analyticity areproven, and an explicit shock-like solution is constructed which sheds light on the difficulties in obtaining optimal bounds for the KS equation. For the usual KS equation, the spatiotemporally chaotic state is carefully characterized in real, Fourier and wavelet space. The wavelet decomposition provides good scale separation which isolates the three characteristic regions of the dynamics: large scales of slow Gaussian fluctuations, active scales containing localized interactions of coherent structures, and small scales. Space localization is shown through a comparison of various correlation lengths and a numerical experiment in which different modes are uncoupled to estimate a dynamic interaction length. A detailed picture of the contributions of different scales to the spatiotemporally complex dynamics is obtained via a Galerkin projection of the KS equation onto the wavelet basis, and an extensive series of numerical experiments in which different combinations of wavelet levels are eliminated or forced. These results, and a formalism to derive an effective equation for periodized subsystems externally forced from a larger system, motivate various models for spatially localized forced systems. There is convincing evidence that short periodized systems, internally forced at the largest scales, form a minimal model for the observed extensively chaotic dynamics in larger domains.

Dynamic ruptures on faults of complex geometry: insights from numerical simulations, from large-scale curvature to small-scale fractal roughness

NASA Astrophysics Data System (ADS)

Ulrich, T.; Gabriel, A. A.

2016-12-01

The geometry of faults is subject to a large degree of uncertainty. As buried structures being not directly observable, their complex shapes may only be inferred from surface traces, if available, or through geophysical methods, such as reflection seismology. As a consequence, most studies aiming at assessing the potential hazard of faults rely on idealized fault models, based on observable large-scale features. Yet, real faults are known to be wavy at all scales, their geometric features presenting similar statistical properties from the micro to the regional scale. The influence of roughness on the earthquake rupture process is currently a driving topic in the computational seismology community. From the numerical point of view, rough faults problems are challenging problems that require optimized codes able to run efficiently on high-performance computing infrastructure and simultaneously handle complex geometries. Physically, simulated ruptures hosted by rough faults appear to be much closer to source models inverted from observation in terms of complexity. Incorporating fault geometry on all scales may thus be crucial to model realistic earthquake source processes and to estimate more accurately seismic hazard. In this study, we use the software package SeisSol, based on an ADER-Discontinuous Galerkin scheme, to run our numerical simulations. SeisSol allows solving the spontaneous dynamic earthquake rupture problem and the wave propagation problem with high-order accuracy in space and time efficiently on large-scale machines. In this study, the influence of fault roughness on dynamic rupture style (e.g. onset of supershear transition, rupture front coherence, propagation of self-healing pulses, etc) at different length scales is investigated by analyzing ruptures on faults of varying roughness spectral content. In particular, we investigate the existence of a minimum roughness length scale in terms of rupture inherent length scales below which the rupture ceases to be sensible. Finally, the effect of fault geometry on ground-motions, in the near-field, is considered. Our simulations feature a classical linear slip weakening on the fault and a viscoplastic constitutive model off the fault. The benefits of using a more elaborate fast velocity-weakening friction law will also be considered.

Advances in modelling of biomimetic fluid flow at different scales

PubMed Central

2011-01-01

The biomimetic flow at different scales has been discussed at length. The need of looking into the biological surfaces and morphologies and both geometrical and physical similarities to imitate the technological products and processes has been emphasized. The complex fluid flow and heat transfer problems, the fluid-interface and the physics involved at multiscale and macro-, meso-, micro- and nano-scales have been discussed. The flow and heat transfer simulation is done by various CFD solvers including Navier-Stokes and energy equations, lattice Boltzmann method and molecular dynamics method. Combined continuum-molecular dynamics method is also reviewed. PMID:21711847

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

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

Flow field topology of transient mixing driven by buoyancy

NASA Technical Reports Server (NTRS)

Duval, Walter M B.

2004-01-01

Transient mixing driven by buoyancy occurs through the birth of a symmetric Rayleigh-Taylor morphology (RTM) structure for large length scales. Beyond its critical bifurcation the RTM structure exhibits self-similarity and occurs on smaller and smaller length scales. The dynamics of the RTM structure, its nonlinear growth and internal collision, show that its genesis occurs from an explosive bifurcation which leads to the overlap of resonance regions in phase space. This event shows the coexistence of regular and chaotic regions in phase space which is corroborated with the existence of horseshoe maps. A measure of local chaos given by the topological entropy indicates that as the system evolves there is growth of uncertainty. Breakdown of the dissipative RTM structure occurs during the transition from explosive to catastrophic bifurcation; this event gives rise to annihilation of the separatrices which drives overlap of resonance regions. The global bifurcation of explosive and catastrophic events in phase space for the large length scale of the RTM structure serves as a template for which mixing occurs on smaller and smaller length scales. Copyright 2004 American Institute of Physics.

Accurate atomistic potentials and training sets for boron-nitride nanostructures

NASA Astrophysics Data System (ADS)

Tamblyn, Isaac

Boron nitride nanotubes exhibit exceptional structural, mechanical, and thermal properties. They are optically transparent and have high thermal stability, suggesting a wide range of opportunities for structural reinforcement of materials. Modeling can play an important role in determining the optimal approach to integrating nanotubes into a supporting matrix. Developing accurate, atomistic scale models of such nanoscale interfaces embedded within composites is challenging, however, due to the mismatch of length scales involved. Typical nanotube diameters range from 5-50 nm, with a length as large as a micron (i.e. a relevant length-scale for structural reinforcement). Unlike their carbon-based counterparts, well tested and transferable interatomic force fields are not common for BNNT. In light of this, we have developed an extensive training database of BN rich materials, under conditions relevant for BNNT synthesis and composites based on extensive first principles molecular dynamics simulations. Using this data, we have produced an artificial neural network potential capable of reproducing the accuracy of first principles data at significantly reduced computational cost, allowing for accurate simulation at the much larger length scales needed for composite design.

Investigating lithium-ion battery materials during overcharge-induced thermal runaway: an operando and multi-scale X-ray CT study.

PubMed

Finegan, Donal P; Scheel, Mario; Robinson, James B; Tjaden, Bernhard; Di Michiel, Marco; Hinds, Gareth; Brett, Dan J L; Shearing, Paul R

2016-11-16

Catastrophic failure of lithium-ion batteries occurs across multiple length scales and over very short time periods. A combination of high-speed operando tomography, thermal imaging and electrochemical measurements is used to probe the degradation mechanisms leading up to overcharge-induced thermal runaway of a LiCoO 2 pouch cell, through its interrelated dynamic structural, thermal and electrical responses. Failure mechanisms across multiple length scales are explored using a post-mortem multi-scale tomography approach, revealing significant morphological and phase changes in the LiCoO 2 electrode microstructure and location dependent degradation. This combined operando and multi-scale X-ray computed tomography (CT) technique is demonstrated as a comprehensive approach to understanding battery degradation and failure.

Configurations and Dynamics of Semi-Flexible Polymers in Good and Poor Solvents

NASA Astrophysics Data System (ADS)

Larson, Ronald

We develop coarse-graining procedures for determining the conformational and dynamic behavior of semi-flexible chains with and without flow using Brownian dynamics (BD) simulations that are insensitive to the degree of coarse-graining. In the absence of flow, in a poor solvent, we find three main collapsed states: torus, bundle, and globule over a range of dimensionless ratios of the three energy parameters, namely solvent-polymer surface energy, energy of polymer folds, and polymer bending energy or persistence length. A theoretical phase diagram, confirmed by BD simulations, captures the general phase behavior of a single long chain (>10 Kuhn lengths) at moderately high (order unity) dimensionless temperature, which is the ratio of thermal energy to the attractive interaction between neighboring monomers. We also find converged results for polymer conformations in shear or extensional flow in solvents of various qualities and determine scaling laws for chain dimensions for low, moderate, and high Weissenberg numbers Wi. We also derive scaling laws to describe chains dimensions and tumbling rates in these regimes.

Search for Length Dependent Stable Structures of Polyglutamaine Proteins with Replica Exchange Molecular Dynamic

NASA Astrophysics Data System (ADS)

Kluber, Alexander; Hayre, Robert; Cox, Daniel

2012-02-01

Motivated by the need to find beta-structure aggregation nuclei for the polyQ diseases such as Huntington's, we have undertaken a search for length dependent structure in model polyglutamine proteins. We use the Onufriev-Bashford-Case (OBC) generalized Born implicit solvent GPU based AMBER11 molecular dynamics with the parm96 force field coupled with a replica exchange method to characterize monomeric strands of polyglutamine as a function of chain length and temperature. This force field and solvation method has been shown among other methods to accurately reproduce folded metastability in certain small peptides, and to yield accurately de novo folded structures in a millisecond time-scale protein. Using GPU molecular dynamics we can sample out into the microsecond range. Additionally, explicit solvent runs will be used to verify results from the implicit solvent runs. We will assess order using measures of secondary structure and hydrogen bond content.

Dynamic Forces Between Two Deformable Oil Droplets in Water

NASA Astrophysics Data System (ADS)

Dagastine, Raymond R.; Manica, Rogério; Carnie, Steven L.; Chan, D. Y. C.; Stevens, Geoffrey W.; Grieser, Franz

2006-07-01

The understanding of static interactions in colloidal suspensions is well established, whereas dynamic interactions more relevant to biological and other suspended soft-matter systems are less well understood. We present the direct force measurement and quantitative theoretical description for dynamic forces for liquid droplets in another immiscible fluid. Analysis of this system demonstrates the strong link between interfacial deformation, static surface forces, and hydrodynamic drainage, which govern dynamic droplet-droplet interactions over the length scale of nanometers and over the time scales of Brownian collisions. The results and analysis have direct bearing on the control and manipulation of suspended droplets in soft-matter systems ranging from the emulsions in shampoo to cellular interactions.

Trouble with diffusion: Reassessing hillslope erosion laws with a particle-based model

NASA Astrophysics Data System (ADS)

Tucker, Gregory E.; Bradley, D. Nathan

2010-03-01

Many geomorphic systems involve a broad distribution of grain motion length scales, ranging from a few particle diameters to the length of an entire hillslope or stream. Studies of analogous physical systems have revealed that such broad motion distributions can have a significant impact on macroscale dynamics and can violate the assumptions behind standard, local gradient flux laws. Here, a simple particle-based model of sediment transport on a hillslope is used to study the relationship between grain motion statistics and macroscopic landform evolution. Surface grains are dislodged by random disturbance events with probabilities and distances that depend on local microtopography. Despite its simplicity, the particle model reproduces a surprisingly broad range of slope forms, including asymmetric degrading scarps and cinder cone profiles. At low slope angles the dynamics are diffusion like, with a short-range, thin-tailed hop length distribution, a parabolic, convex upward equilibrium slope form, and a linear relationship between transport rate and gradient. As slope angle steepens, the characteristic grain motion length scale begins to approach the length of the slope, leading to planar equilibrium forms that show a strongly nonlinear correlation between transport rate and gradient. These high-probability, long-distance motions violate the locality assumption embedded in many common gradient-based geomorphic transport laws. The example of a degrading scarp illustrates the potential for grain motion dynamics to vary in space and time as topography evolves. This characteristic renders models based on independent, stationary statistics inapplicable. An accompanying analytical framework based on treating grain motion as a survival process is briefly outlined.

Exploring the dynamics of phase separation in colloid-polymer mixtures with long range attraction.

PubMed

Sabin, Juan; Bailey, Arthur E; Frisken, Barbara J

2016-06-28

We have studied the kinetics of phase separation and gel formation in a low-dispersity colloid - non-adsorbing polymer system with long range attraction using small-angle light scattering. This system exhibits two-phase and three-phase coexistence of gas, liquid and crystal phases when the strength of attraction is between 2 and 4kBT and gel phases when the strength of attraction is increased. For those samples that undergo macroscopic phase separation, whether to gas-crystal, gas-liquid or gas-liquid-crystal coexistence, we observe dynamic scaling of the structure factor and growth of a characteristic length scale that behaves as expected for phase separation in fluids. In samples that gel, the power law associated with the growth of the dominant length scale is not equal to 1/3, but appears to depend mainly on the strength of attraction, decreasing from 1/3 for samples near the coexistence region to 1/27 at 8kBT, over a wide range of colloid and polymer concentrations.

Ranges of Applicability for the Continuum-beam Model in the Constitutive Analysis of Carbon Nanotubes: Nanotubes or Nano-beams?

NASA Technical Reports Server (NTRS)

Harik, Vasyl Michael; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

Ranges of validity for the continuum-beam model, the length-scale effects and continuum assumptions are analyzed in the framework of scaling analysis of NT structure. Two coupled criteria for the applicability of the continuum model are presented. Scaling analysis of NT buckling and geometric parameters (e.g., diameter and length) is carried out to determine the key non-dimensional parameters that control the buckling strains and modes of NT buckling. A model applicability map, which represents two classes of NTs, is constructed in the space of non-dimensional parameters. In an analogy with continuum mechanics, a mechanical law of geometric similitude is presented for two classes of beam-like NTs having different geometries. Expressions for the critical buckling loads and strains are tailored for the distinct groups of NTs and compared with the data provided by the molecular dynamics simulations. Implications for molecular dynamics simulations and the NT-based scanning probes are discussed.

Characterization of Hydrophobic Interactions of Polymers with Water and Phospholipid Membranes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Drenscko, Mihaela

Polymers and lipid membranes are both essential soft materials. The structure and hydrophobicity/hydrophilicity of polymers, as well as the solvent they are embedded in, ultimately determines their size and shape. Understating the variation of shape of the polymer as well as its interactions with model biological membranes can assist in understanding the biocompatibility of the polymer itself. Computer simulations, in particular molecular dynamics, can aid in characterization of the interaction of polymers with solvent, as well as polymers with model membranes. In this thesis, molecular dynamics serve to describe polymer interactions with a solvent (water) and with a lipid membrane. To begin with, we characterize the hydrophobic collapse of single polystyrene chains in water using molecular dynamics simulations. Specifically, we calculate the potential of mean force for the collapse of a single polystyrene chain in water using metadynamics, comparing the results between all atomistic with coarse-grained molecular simulation. We next explore the scaling behavior of the collapsed globular shape at the minimum energy configuration, characterized by the radius of gyration, as a function of chain length. The exponent is close to one third, consistent with that predicted for a polymer chain in bad solvent. We also explore the scaling behavior of the Solvent Accessible Surface Area (SASA) as a function of chain length, finding a similar exponent for both all-atomistic and coarse-grained simulations. Furthermore, calculation of the local water density as a function of chain length near the minimum energy configuration suggests that intermediate chain lengths are more likely to form dewetted states, as compared to shorter or longer chain lengths. Next, in order to investigate the molecular interactions between single hydrophobic polymer chains and lipids in biological membranes and at lipid membrane/solvent interface, we perform a series of molecular dynamics simulations of small membranes using all atomistic and coarse-grained methods. The molecular interaction between common polymer chains used in biomedical applications and the cell membrane is unknown. This interaction may affect the biocompatibility of the polymer chains. Molecular dynamics simulations offer an emerging tool to characterize the interaction between common degradable polymer chains used in biomedical applications, such as polycaprolactone, and model cell membranes. We systematically characterize with long-time all-atomistic molecular dynamics simulations the interaction between single polycaprolactone chains of varying chain lengths with a model phospholipid membrane. We find that the length of polymer chain greatly affects the nature of interaction with the membrane, as well as the membrane properties. Furthermore, we next utilize advanced sampling techniques in molecular dynamics to characterize the two-dimensional free energy surface for the interaction of varying polymer chain lengths (short, intermediate, and long) with model cell membranes. We find that the free energy minimum shifts from the membrane-water interface to the hydrophobic core of the phospholipid membrane as a function of chain length. These results can be used to design polymer chain lengths and chemistries to optimize their interaction with cell membranes at the molecular level.

Rating disease progression of Friedreich’s ataxia by the International Cooperative Ataxia Rating Scale: analysis of a 603-patient database

PubMed Central

Coppard, Nicholas; Cooper, Jonathon M.; Delatycki, Martin B.; Dürr, Alexandra; Di Prospero, Nicholas A.; Giunti, Paola; Lynch, David R.; Schulz, J. B.; Rummey, Christian; Meier, Thomas

2013-01-01

The aim of this cross-sectional study was to analyse disease progression in Friedreich’s ataxia as measured by the International Cooperative Ataxia Rating Scale. Single ratings from 603 patients with Friedreich’s ataxia were analysed as a function of disease duration, age of onset and GAA repeat lengths. The relative contribution of items and subscales to the total score was studied as a function of disease progression. In addition, the scaling properties were assessed using standard statistical measures. Average total scale progression per year depends on the age of disease onset, the time since diagnosis and the GAA repeat length. The age of onset inversely correlates with increased GAA repeat length. For patients with an age of onset ≤14 years associated with a longer repeat length, the average yearly rate of decline was 2.5 ± 0.18 points in the total International Cooperative Ataxia Rating Scale for the first 20 years of disease duration, whereas patients with a later onset progress more slowly (1.8 ± 0.27 points/year). Ceiling effects in posture, gait and lower limb scale items lead to a reduced sensitivity of the scale in the severely affected population with a total score of >60 points. Psychometric scaling analysis shows generally favourable properties for the total scale, but the subscale grouping could be improved. This cross-sectional study provides a detailed characterization of the International Cooperative Ataxia Rating Scale. The analysis further provides rates of change separated for patients with early and late disease onset, which is driven by the GAA repeat length. Differences in the subscale dynamics merit consideration in the design of future clinical trials applying this scale as a neurological assessment instrument in Friedreich’s ataxia. PMID:23365101

Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

NASA Astrophysics Data System (ADS)

Plimpton, Steve

Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

Scale relativity: from quantum mechanics to chaotic dynamics.

NASA Astrophysics Data System (ADS)

Nottale, L.

Scale relativity is a new approach to the problem of the origin of fundamental scales and of scaling laws in physics, which consists in generalizing Einstein's principle of relativity to the case of scale transformations of resolutions. We recall here how it leads one to the concept of fractal space-time, and to introduce a new complex time derivative operator which allows to recover the Schrödinger equation, then to generalize it. In high energy quantum physics, it leads to the introduction of a Lorentzian renormalization group, in which the Planck length is reinterpreted as a lowest, unpassable scale, invariant under dilatations. These methods are successively applied to two problems: in quantum mechanics, that of the mass spectrum of elementary particles; in chaotic dynamics, that of the distribution of planets in the Solar System.

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.

Ameba-like diffusion in two-dimensional polymer melts: how critical exponents determine the structural relaxation

NASA Astrophysics Data System (ADS)

Kreer, Torsten; Meyer, Hendrik; Baschnagel, Joerg

2008-03-01

By means of numerical investigations we demonstrate that the structural relaxation of linear polymers in two dimensional (space-filling) melts is characterized by ameba-like diffusion, where the chains relax via frictional dissipation at their interfacial contact lines. The perimeter length of the contact line determines a new length scale, which does not exist in three dimensions. We show how this length scale follows from the critical exponents, which hence characterize not only the static but also the dynamic properties of the melt. Our data is in agreement with recent theoretical predictions, concerning the time-dependence of single-monomer mean-square displacements and the scaling of concomitant relaxation times with the degree of polymerization. For the latter we demonstrate a density crossover-scaling as an additional test for ameba-like relaxation. We compare our results to the conceptually different Rouse model, which predicts numerically close exponents. Our data can clearly rule out the classical picture as the relevant relaxation mechanism in two-dimensional polymer melts.

Competing mechanisms and scaling laws for carbon nanotube scission by ultrasonication.

PubMed

Pagani, Guido; Green, Micah J; Poulin, Philippe; Pasquali, Matteo

2012-07-17

Dispersion of carbon nanotubes (CNTs) into liquids typically requires ultrasonication to exfoliate individuals CNTs from bundles. Experiments show that CNT length drops with sonication time (or energy) as a power law t(-m). Yet the breakage mechanism is not well understood, and the experimentally reported power law exponent m ranges from approximately 0.2 to 0.5. Here we simulate the motion of CNTs around cavitating bubbles by coupling brownian dynamics with the Rayleigh-Plesset equation. We observe that, during bubble growth, CNTs align tangentially to the bubble surface. Surprisingly, we find two dynamical regimes during the collapse: shorter CNTs align radially, longer ones buckle. We compute the phase diagram for CNT collapse dynamics as a function of CNT length, stiffness, and initial distance from the bubble nuclei and determine the transition from aligning to buckling. We conclude that, depending on their length, CNTs can break due to either buckling or stretching. These two mechanisms yield different power laws for the length decay (0.25 and 0.5, respectively), reconciling the apparent discrepancy in the experimental data.

A sub-grid, mixture-fraction-based thermodynamic equilibrium model for gas phase combustion in FIRETEC: development and results

Treesearch

M. M. Clark; T. H. Fletcher; R. R. Linn

2010-01-01

The chemical processes of gas phase combustion in wildland fires are complex and occur at length-scales that are not resolved in computational fluid dynamics (CFD) models of landscape-scale wildland fire. A new approach for modelling fire chemistry in HIGRAD/FIRETEC (a landscape-scale CFD wildfire model) applies a mixture– fraction model relying on thermodynamic...

Dynamic cross-correlations between entangled biofilaments as they diffuse

PubMed Central

Tsang, Boyce; Dell, Zachary E.; Jiang, Lingxiang; Schweizer, Kenneth S.; Granick, Steve

2017-01-01

Entanglement in polymer and biological physics involves a state in which linear interthreaded macromolecules in isotropic liquids diffuse in a spatially anisotropic manner beyond a characteristic mesoscopic time and length scale (tube diameter). The physical reason is that linear macromolecules become transiently localized in directions transverse to their backbone but diffuse with relative ease parallel to it. Within the resulting broad spectrum of relaxation times there is an extended period before the longest relaxation time when filaments occupy a time-averaged cylindrical space of near-constant density. Here we show its implication with experiments based on fluorescence tracking of dilutely labeled macromolecules. The entangled pairs of aqueous F-actin biofilaments diffuse with separation-dependent dynamic cross-correlations that exceed those expected from continuum hydrodynamics up to strikingly large spatial distances of ≈15 µm, which is more than 104 times the size of the solvent water molecules in which they are dissolved, and is more than 50 times the dynamic tube diameter, but is almost equal to the filament length. Modeling this entangled system as a collection of rigid rods, we present a statistical mechanical theory that predicts these long-range dynamic correlations as an emergent consequence of an effective long-range interpolymer repulsion due to the de Gennes correlation hole, which is a combined consequence of chain connectivity and uncrossability. The key physical assumption needed to make theory and experiment agree is that solutions of entangled biofilaments localized in tubes that are effectively dynamically incompressible over the relevant intermediate time and length scales. PMID:28283664

Force encoding in muscle spindles during stretch of passive muscle

PubMed Central

Blum, Kyle P.; Zytnicki, Daniel

2017-01-01

Muscle spindle proprioceptive receptors play a primary role in encoding the effects of external mechanical perturbations to the body. During externally-imposed stretches of passive, i.e. electrically-quiescent, muscles, the instantaneous firing rates (IFRs) of muscle spindles are associated with characteristics of stretch such as length and velocity. However, even in passive muscle, there are history-dependent transients of muscle spindle firing that are not uniquely related to muscle length and velocity, nor reproduced by current muscle spindle models. These include acceleration-dependent initial bursts, increased dynamic response to stretch velocity if a muscle has been isometric, and rate relaxation, i.e., a decrease in tonic IFR when a muscle is held at a constant length after being stretched. We collected muscle spindle spike trains across a variety of muscle stretch kinematic conditions, including systematic changes in peak length, velocity, and acceleration. We demonstrate that muscle spindle primary afferents in passive muscle fire in direct relationship to muscle force-related variables, rather than length-related variables. Linear combinations of whole muscle-tendon force and the first time derivative of force (dF/dt) predict the entire time course of transient IFRs in muscle spindle Ia afferents during stretch (i.e., lengthening) of passive muscle, including the initial burst, the dynamic response to lengthening, and rate relaxation following lengthening. Similar to acceleration scaling found previously in postural responses to perturbations, initial burst amplitude scaled equally well to initial stretch acceleration or dF/dt, though later transients were only described by dF/dt. The transient increase in dF/dt at the onset of lengthening reflects muscle short-range stiffness due to cross-bridge dynamics. Our work demonstrates a critical role of muscle cross-bridge dynamics in history-dependent muscle spindle IFRs in passive muscle lengthening conditions relevant to the detection and sensorimotor response to mechanical perturbations to the body, and to previously-described history-dependence in perception of limb position. PMID:28945740

Force encoding in muscle spindles during stretch of passive muscle.

PubMed

Blum, Kyle P; Lamotte D'Incamps, Boris; Zytnicki, Daniel; Ting, Lena H

2017-09-01

Muscle spindle proprioceptive receptors play a primary role in encoding the effects of external mechanical perturbations to the body. During externally-imposed stretches of passive, i.e. electrically-quiescent, muscles, the instantaneous firing rates (IFRs) of muscle spindles are associated with characteristics of stretch such as length and velocity. However, even in passive muscle, there are history-dependent transients of muscle spindle firing that are not uniquely related to muscle length and velocity, nor reproduced by current muscle spindle models. These include acceleration-dependent initial bursts, increased dynamic response to stretch velocity if a muscle has been isometric, and rate relaxation, i.e., a decrease in tonic IFR when a muscle is held at a constant length after being stretched. We collected muscle spindle spike trains across a variety of muscle stretch kinematic conditions, including systematic changes in peak length, velocity, and acceleration. We demonstrate that muscle spindle primary afferents in passive muscle fire in direct relationship to muscle force-related variables, rather than length-related variables. Linear combinations of whole muscle-tendon force and the first time derivative of force (dF/dt) predict the entire time course of transient IFRs in muscle spindle Ia afferents during stretch (i.e., lengthening) of passive muscle, including the initial burst, the dynamic response to lengthening, and rate relaxation following lengthening. Similar to acceleration scaling found previously in postural responses to perturbations, initial burst amplitude scaled equally well to initial stretch acceleration or dF/dt, though later transients were only described by dF/dt. The transient increase in dF/dt at the onset of lengthening reflects muscle short-range stiffness due to cross-bridge dynamics. Our work demonstrates a critical role of muscle cross-bridge dynamics in history-dependent muscle spindle IFRs in passive muscle lengthening conditions relevant to the detection and sensorimotor response to mechanical perturbations to the body, and to previously-described history-dependence in perception of limb position.

Hydrodynamic optimization of membrane bioreactor by horizontal geometry modification using computational fluid dynamics.

PubMed

Yan, Xiaoxu; Wu, Qing; Sun, Jianyu; Liang, Peng; Zhang, Xiaoyuan; Xiao, Kang; Huang, Xia

2016-01-01

Geometry property would affect the hydrodynamics of membrane bioreactor (MBR), which was directly related to membrane fouling rate. The simulation of a bench-scale MBR by computational fluid dynamics (CFD) showed that the shear stress on membrane surface could be elevated by 74% if the membrane was sandwiched between two baffles (baffled MBR), compared with that without baffles (unbaffled MBR). The effects of horizontal geometry characteristics of a bench-scale membrane tank were discussed (riser length index Lr, downcomer length index Ld, tank width index Wt). Simulation results indicated that the average cross flow of the riser was negatively correlated to the ratio of riser and downcomer cross-sectional area. A relatively small tank width would also be preferable in promoting shear stress on membrane surface. The optimized MBR had a shear elevation of 21.3-91.4% compared with unbaffled MBR under same aeration intensity. Copyright © 2015 Elsevier Ltd. All rights reserved.

On the Da Vinci size effect in tensile strengths of nanowires: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Zhao, Ziyu; Liu, Jinxing; Soh, Ai Kah

2018-01-01

In recent decades, size effects caused by grain size, strain gradient, typical defects etc., have been widely investigated. Nevertheless, the dependence of tensile strength on the specimen length, addressed by Da Vinci around 500 hundred years ago, has received rather limited attention, even though it is one unavoidable question to answer if people attempt to bring materials' amazing nano-scale strengths up to macro-level. Therefore, we make efforts to study tensile behaviors of copper nanowires with a common cross-section and various lengths by employing the molecular dynamics simulations. Surprisingly, a strong size effect of Da Vinci type indeed arises. We have shown the influences of lattice orientation, temperature and prescribed notch on such a Da Vinci size effect. Two different theoretical explanations are briefly proposed for a qualitative understanding. Finally, a simple scaling rule is summarized to cover the tendencies observed.

Adiabatic Coupling Constant of Nitrobenzene- n-Alkane Critical Mixtures. Evidence from Ultrasonic Spectra and Thermodynamic Data

NASA Astrophysics Data System (ADS)

Mirzaev, Sirojiddin Z.; Kaatze, Udo

2016-09-01

Ultrasonic spectra of mixtures of nitrobenzene with n-alkanes, from n-hexane to n-nonane, are analyzed. They feature up to two Debye-type relaxation terms with discrete relaxation times and, near the critical point, an additional relaxation term due to the fluctuations in the local concentration. The latter can be well represented by the dynamic scaling theory. Its amplitude parameter reveals the adiabatic coupling constant of the mixtures of critical composition. The dependence of this thermodynamic parameter upon the length of the n-alkanes corresponds to that of the slope in the pressure dependence of the critical temperature and is thus taken another confirmation of the dynamic scaling model. The change in the variation of the coupling constant and of several other mixture parameters with alkane length probably reflects a structural change in the nitrobenzene- n-alkane mixtures when the number of carbon atoms per alkane exceeds eight.

Solute-defect interactions in Al-Mg alloys from diffusive variational Gaussian calculations

NASA Astrophysics Data System (ADS)

Dontsova, E.; Rottler, J.; Sinclair, C. W.

2014-11-01

Resolving atomic-scale defect topologies and energetics with accurate atomistic interaction models provides access to the nonlinear phenomena inherent at atomic length and time scales. Coarse graining the dynamics of such simulations to look at the migration of, e.g., solute atoms, while retaining the rich atomic-scale detail required to properly describe defects, is a particular challenge. In this paper, we present an adaptation of the recently developed "diffusive molecular dynamics" model to describe the energetics and kinetics of binary alloys on diffusive time scales. The potential of the technique is illustrated by applying it to the classic problems of solute segregation to a planar boundary (stacking fault) and edge dislocation in the Al-Mg system. Our approach provides fully dynamical solutions in situations with an evolving energy landscape in a computationally efficient way, where atomistic kinetic Monte Carlo simulations are difficult or impractical to perform.

Intelligent control of neurosurgical robot MM-3 using dynamic motion scaling.

PubMed

Ko, Sunho; Nakazawa, Atsushi; Kurose, Yusuke; Harada, Kanako; Mitsuishi, Mamoru; Sora, Shigeo; Shono, Naoyuki; Nakatomi, Hirofumi; Saito, Nobuhito; Morita, Akio

2017-05-01

OBJECTIVE Advanced and intelligent robotic control is necessary for neurosurgical robots, which require great accuracy and precision. In this article, the authors propose methods for dynamically and automatically controlling the motion-scaling ratio of a master-slave neurosurgical robotic system to reduce the task completion time. METHODS Three dynamic motion-scaling modes were proposed and compared with the conventional fixed motion-scaling mode. These 3 modes were defined as follows: 1) the distance between a target point and the tip of the slave manipulator, 2) the distance between the tips of the slave manipulators, and 3) the velocity of the master manipulator. Five test subjects, 2 of whom were neurosurgeons, sutured 0.3-mm artificial blood vessels using the MM-3 neurosurgical robot in each mode. RESULTS The task time, total path length, and helpfulness score were evaluated. Although no statistically significant differences were observed, the mode using the distance between the tips of the slave manipulators improves the suturing performance. CONCLUSIONS Dynamic motion scaling has great potential for the intelligent and accurate control of neurosurgical robots.

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.

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.

Contribution of large scale coherence to wind turbine power: A large eddy simulation study in periodic wind farms

NASA Astrophysics Data System (ADS)

Chatterjee, Tanmoy; Peet, Yulia T.

2018-03-01

Length scales of eddies involved in the power generation of infinite wind farms are studied by analyzing the spectra of the turbulent flux of mean kinetic energy (MKE) from large eddy simulations (LES). Large-scale structures with an order of magnitude bigger than the turbine rotor diameter (D ) are shown to have substantial contribution to wind power. Varying dynamics in the intermediate scales (D -10 D ) are also observed from a parametric study involving interturbine distances and hub height of the turbines. Further insight about the eddies responsible for the power generation have been provided from the scaling analysis of two-dimensional premultiplied spectra of MKE flux. The LES code is developed in a high Reynolds number near-wall modeling framework, using an open-source spectral element code Nek5000, and the wind turbines have been modelled using a state-of-the-art actuator line model. The LES of infinite wind farms have been validated against the statistical results from the previous literature. The study is expected to improve our understanding of the complex multiscale dynamics in the domain of large wind farms and identify the length scales that contribute to the power. This information can be useful for design of wind farm layout and turbine placement that take advantage of the large-scale structures contributing to wind turbine power.

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.

Communication: Polymer entanglement dynamics: Role of attractive interactions

DOE PAGES

Grest, Gary S.

2016-10-10

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect onmore » the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.« less

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.

Turbulent kinetic energy and a possible hierarchy of length scales in a generalization of the Navier-Stokes alpha theory.

PubMed

Fried, Eliot; Gurtin, Morton E

2007-05-01

We present a continuum-mechanical formulation and generalization of the Navier-Stokes alpha theory based on a general framework for fluid-dynamical theories with gradient dependencies. Our flow equation involves two additional problem-dependent length scales alpha and beta. The first of these scales enters the theory through the internal kinetic energy, per unit mass, alpha2|D|2, where D is the symmetric part of the gradient of the filtered velocity. The remaining scale is associated with a dissipative hyperstress which depends linearly on the gradient of the filtered vorticity. When alpha and beta are equal, our flow equation reduces to the Navier-Stokes alpha equation. In contrast to the original derivation of the Navier-Stokes alpha equation, which relies on Lagrangian averaging, our formulation delivers boundary conditions. For a confined flow, our boundary conditions involve an additional length scale l characteristic of the eddies found near walls. Based on a comparison with direct numerical simulations for fully developed turbulent flow in a rectangular channel of height 2h, we find that alphabeta approximately Re(0.470) and lh approximately Re(-0.772), where Re is the Reynolds number. The first result, which arises as a consequence of identifying the internal kinetic energy with the turbulent kinetic energy, indicates that the choice alpha=beta required to reduce our flow equation to the Navier-Stokes alpha equation is likely to be problematic. The second result evinces the classical scaling relation eta/L approximately Re(-3/4) for the ratio of the Kolmogorov microscale eta to the integral length scale L . The numerical data also suggests that l < or = beta . We are therefore led to conjecture a tentative hierarchy, l < or = beta < alpha , involving the three length scales entering our theory.

Microscopic theory for dynamics in entangled polymer nanocomposites

NASA Astrophysics Data System (ADS)

Yamamoto, Umi

New microscopic theories for describing dynamics in polymer nanocomposites are developed and applied. The problem is addressed from two distinct perspectives and using two different theoretical approaches. The first half of this dissertation studies the long-time and intermediate-time dynamics of nanoparticles in entangled and unentangled polymer melts for dilute particle concentrations. Using a combination of mode-coupling, Brownian motion, and polymer physics ideas, the nanoparticle long-time diffusion coefficients is formulated in terms of multiple length-scales, packing microstructures, and spatially-resolved polymer density fluctuation dynamics. The key motional mechanism is described via the parallel relaxation of the force exerted on the particle controlled by collective polymer constraint-release and the particle self-motion. A sharp but smooth crossover from the hydrodynamic to the non-hydrodynamic regime is predicted based on the Stokes-Einstein violation ratio as a function of all the system variables. Quantitative predictions are made for the recovery of the Stokes-Einstein law, and the diffusivity in the crossover regime agrees surprisingly well with large-scale molecular dynamics simulations for all particle sizes and chain lengths studied. The approach is also extended to address intermediate-time anomalous transport of a single nanoparticle and two-particle relative diffusion. The second half of this dissertation focuses on developing a novel dynamical theory for a liquid of infinitely-thin rods in the presence of hard spherical obstacles, aiming at a technical and conceptual extension of the existing paradigm for entangled polymer dynamics. As a fundamental theoretical development, the two-component generalization of a first-principles dynamic meanfield approach is presented. The theory enforces inter-needle topological uncrossability and needlesphere impenetrability in a unified manner, leading to a generalized theory of entanglements that includes the sphere excluded volume effect. Coupled self-consistent equations for the generalized diffusion tensors are constructed, and the expressions for the transverse localization lengths and the long-time diffusion coefficients are derived. In the static sphere limit, we find the effective tube diameter is generally reduced as a function of a single confinement parameter that quantifies the number of particles penetrating into the pure-polymer tube. A preliminary extension to treat flexible chain melts has also been achieved, and shown to agree reasonably well with simulations. The anisotropic needle diffusion constants are rich functions of the length-scale ratios, needle concentration and particle volume fraction. We show that the steric blocking of the longitudinal motion causes a literal and simultaneous localization of the two diffusion channels, and entangled needles can diffuse via a modified reptation dynamics over a window of polymer concentration but the compression of the tube and the blocking of the reptation motion must be accounted for. Generalization to treat mobile spheres is also possible and fully formulated.

Instrumentation on Multi-Scaled Scattering of Bio-Macromolecular Solutions

PubMed Central

Chu, Benjamin; Fang, Dufei; Mao, Yimin

2015-01-01

The design, construction and initial tests on a combined laser light scattering and synchrotron X-ray scattering instrument can cover studies of length scales from atomic sizes in Angstroms to microns and dynamics from microseconds to seconds are presented. In addition to static light scattering (SLS), dynamic light scattering (DLS), small angle X-ray scattering (SAXS) and wide angle X-ray diffraction (WAXD), the light scattering instrument is being developed to carry out studies in mildly turbid solutions, in the presence of multiple scattering. Three-dimensional photon cross correlation function (3D-PCCF) measurements have been introduced to couple with synchrotron X-ray scattering to study the structure, size and dynamics of macromolecules in solution. PMID:25946340

Double-exponential decay of orientational correlations in semiflexible polyelectrolytes.

PubMed

Bačová, P; Košovan, P; Uhlík, F; Kuldová, J; Limpouchová, Z; Procházka, K

2012-06-01

In this paper we revisited the problem of persistence length of polyelectrolytes. We performed a series of Molecular Dynamics simulations using the Debye-Hückel approximation for electrostatics to test several equations which go beyond the classical description of Odijk, Skolnick and Fixman (OSF). The data confirm earlier observations that in the limit of large contour separations the decay of orientational correlations can be described by a single-exponential function and the decay length can be described by the OSF relation. However, at short countour separations the behaviour is more complex. Recent equations which introduce more complicated expressions and an additional length scale could describe the results very well on both the short and the long length scale. The equation of Manghi and Netz when used without adjustable parameters could capture the qualitative trend but deviated in a quantitative comparison. Better quantitative agreement within the estimated error could be obtained using three equations with one adjustable parameter: 1) the equation of Manghi and Netz; 2) the equation proposed by us in this paper; 3) the equation proposed by Cannavacciuolo and Pedersen. Two characteristic length scales can be identified in the data: the intrinsic or bare persistence length and the electrostatic persistence length. All three equations use a single parameter to describe a smooth crossover from the short-range behaviour dominated by the intrinsic stiffness of the chain to the long-range OSF-like behaviour.

Turbulent Dynamics of Epithelial Cell Cultures

NASA Astrophysics Data System (ADS)

Blanch-Mercader, C.; Yashunsky, V.; Garcia, S.; Duclos, G.; Giomi, L.; Silberzan, P.

2018-05-01

We investigate the large length and long time scales collective flows and structural rearrangements within in vitro human bronchial epithelial cell (HBEC) cultures. Activity-driven collective flows result in ensembles of vortices randomly positioned in space. By analyzing a large population of vortices, we show that their area follows an exponential law with a constant mean value and their rotational frequency is size independent, both being characteristic features of the chaotic dynamics of active nematic suspensions. Indeed, we find that HBECs self-organize in nematic domains of several cell lengths. Nematic defects are found at the interface between domains with a total number that remains constant due to the dynamical balance of nucleation and annihilation events. The mean velocity fields in the vicinity of defects are well described by a hydrodynamic theory of extensile active nematics.

Scaling in Plateau-to-Plateau Transition: A Direct Connection of Quantum Hall Systems with the Anderson Localization Model

NASA Astrophysics Data System (ADS)

Li, Wanli; Vicente, C. L.; Xia, J. S.; Pan, W.; Tsui, D. C.; Pfeiffer, L. N.; West, K. W.

2009-05-01

The quantum Hall-plateau transition was studied at temperatures down to 1 mK in a random alloy disordered high mobility two-dimensional electron gas. A perfect power-law scaling with κ=0.42 was observed from 1.2 K down to 12 mK. This perfect scaling terminates sharply at a saturation temperature of Ts˜10mK. The saturation is identified as a finite-size effect when the quantum phase coherence length (Lϕ∝T-p/2) reaches the sample size (W) of millimeter scale. From a size dependent study, Ts∝W-1 was observed and p=2 was obtained. The exponent of the localization length, determined directly from the measured κ and p, is ν=2.38, and the dynamic critical exponent z=1.

Boson peak, heterogeneity and intermediate-range order in binary SiO2-Al2O3 glasses.

PubMed

Ando, Mariana F; Benzine, Omar; Pan, Zhiwen; Garden, Jean-Luc; Wondraczek, Katrin; Grimm, Stephan; Schuster, Kay; Wondraczek, Lothar

2018-03-29

In binary aluminosilicate liquids and glasses, heterogeneity on intermediate length scale is a crucial factor for optical fiber performance, determining the lower limit of optical attenuation and Rayleigh scattering, but also clustering and precipitation of optically active dopants, for example, in the fabrication of high-power laser gain media. Here, we consider the low-frequency vibrational modes of such materials for assessing structural heterogeneity on molecular scale. We determine the vibrational density of states VDoS g(ω) using low-temperature heat capacity data. From correlation with low-frequency Raman spectroscopy, we obtain the Raman coupling coefficient. Both experiments allow for the extraction of the average dynamic correlation length as a function of alumina content. We find that this value decreases from about 3.9 nm to 3.3 nm when mildly increasing the alumina content from zero (vitreous silica) to 7 mol%. At the same time, the average inter-particle distance increases slightly due to the presence of oxygen tricluster species. In accordance with Loewensteinian dynamics, this proves that mild alumina doping increases structural homogeneity on molecular scale.

Thermodynamic scaling of dynamics in polymer melts: predictions from the generalized entropy theory.

PubMed

Xu, Wen-Sheng; Freed, Karl F

2013-06-21

Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of a unique scaling function of the ratio ρ(γ)∕T, where ρ is the density, T is the temperature, and γ is a material dependent constant. Interest in the scaling is also heightened because the exponent γ enters prominently into considerations of the relative contributions to the dynamics from pressure effects (e.g., activation barriers) vs. volume effects (e.g., free volume). Although this scaling is clearly of great practical use, a molecular understanding of the scaling remains elusive. Providing this molecular understanding would greatly enhance the utility of the empirically observed scaling in assisting the rational design of materials by describing how controllable molecular factors, such as monomer structures, interactions, flexibility, etc., influence the scaling exponent γ and, hence, the dynamics. Given the successes of the generalized entropy theory in elucidating the influence of molecular details on the universal properties of glass-forming polymers, this theory is extended here to investigate the thermodynamic scaling in polymer melts. The predictions of theory are in accord with the appearance of thermodynamic scaling for pressures not in excess of ~50 MPa. (The failure at higher pressures arises due to inherent limitations of a lattice model.) In line with arguments relating the magnitude of γ to the steepness of the repulsive part of the intermolecular potential, the abrupt, square-well nature of the lattice model interactions lead, as expected, to much larger values of the scaling exponent. Nevertheless, the theory is employed to study how individual molecular parameters affect the scaling exponent in order to extract a molecular understanding of the information content contained in the exponent. The chain rigidity, cohesive energy, chain length, and the side group length are all found to significantly affect the magnitude of the scaling exponent, and the computed trends agree well with available experiments. The variations of γ with these molecular parameters are explained by establishing a correlation between the computed molecular dependence of the scaling exponent and the fragility. Thus, the efficiency of packing the polymers is established as the universal physical mechanism determining both the fragility and the scaling exponent γ.

Translocation of a polymer through a nanopore across a viscosity gradient.

PubMed

de Haan, Hendrick W; Slater, Gary W

2013-04-01

The translocation of a polymer through a pore in a membrane separating fluids of different viscosities is studied via several computational approaches. Starting with the polymer halfway, we find that as a viscosity difference across the pore is introduced, translocation will predominately occur towards one side of the membrane. These results suggest an intrinsic pumping mechanism for translocation across cell walls which could arise whenever the fluid across the membrane is inhomogeneous. Somewhat surprisingly, the sign of the preferred direction of translocation is found to be strongly dependent on the simulation algorithm: for Langevin dynamics (LD) simulations, a bias towards the low viscosity side is found while for Brownian dynamics (BD), a bias towards the high viscosity is found. Examining the translocation dynamics in detail across a wide range of viscosity gradients and developing a simple force model to estimate the magnitude of the bias, the LD results are demonstrated to be more physically realistic. The LD results are also compared to those generated from a simple, one-dimensional random walk model of translocation to investigate the role of the internal degrees of freedom of the polymer and the entropic barrier. To conclude, the scaling of the results across different polymer lengths demonstrates the saturation of the directional preference with polymer length and the nontrivial location of the maximum in the exponent corresponding to the scaling of the translocation time with polymer length.

Simple Kinematic Pathway Approach (KPA) to Catchment-scale Travel Time and Water Age Distributions

NASA Astrophysics Data System (ADS)

Soltani, S. S.; Cvetkovic, V.; Destouni, G.

2017-12-01

The distribution of catchment-scale water travel times is strongly influenced by morphological dispersion and is partitioned between hillslope and larger, regional scales. We explore whether hillslope travel times are predictable using a simple semi-analytical "kinematic pathway approach" (KPA) that accounts for dispersion on two levels of morphological and macro-dispersion. The study gives new insights to shallow (hillslope) and deep (regional) groundwater travel times by comparing numerical simulations of travel time distributions, referred to as "dynamic model", with corresponding KPA computations for three different real catchment case studies in Sweden. KPA uses basic structural and hydrological data to compute transient water travel time (forward mode) and age (backward mode) distributions at the catchment outlet. Longitudinal and morphological dispersion components are reflected in KPA computations by assuming an effective Peclet number and topographically driven pathway length distributions, respectively. Numerical simulations of advective travel times are obtained by means of particle tracking using the fully-integrated flow model MIKE SHE. The comparison of computed cumulative distribution functions of travel times shows significant influence of morphological dispersion and groundwater recharge rate on the compatibility of the "kinematic pathway" and "dynamic" models. Zones of high recharge rate in "dynamic" models are associated with topographically driven groundwater flow paths to adjacent discharge zones, e.g. rivers and lakes, through relatively shallow pathway compartments. These zones exhibit more compatible behavior between "dynamic" and "kinematic pathway" models than the zones of low recharge rate. Interestingly, the travel time distributions of hillslope compartments remain almost unchanged with increasing recharge rates in the "dynamic" models. This robust "dynamic" model behavior suggests that flow path lengths and travel times in shallow hillslope compartments are controlled by topography, and therefore application and further development of the simple "kinematic pathway" approach is promising for their modeling.

Multiscale Aspects of Modeling Gas-Phase Nanoparticle Synthesis

PubMed Central

Buesser, B.; Gröhn, A.J.

2013-01-01

Aerosol reactors are utilized to manufacture nanoparticles in industrially relevant quantities. The development, understanding and scale-up of aerosol reactors can be facilitated with models and computer simulations. This review aims to provide an overview of recent developments of models and simulations and discuss their interconnection in a multiscale approach. A short introduction of the various aerosol reactor types and gas-phase particle dynamics is presented as a background for the later discussion of the models and simulations. Models are presented with decreasing time and length scales in sections on continuum, mesoscale, molecular dynamics and quantum mechanics models. PMID:23729992

Examining a scaled dynamical system of telomere shortening

NASA Astrophysics Data System (ADS)

Cyrenne, Benoit M.; Gooding, Robert J.

2015-02-01

A model of telomere dynamics is proposed and examined. Our model, which extends a previously introduced model that incorporates stem cells as progenitors of new cells, imposes the Hayflick limit, the maximum number of cell divisions that are possible. This new model leads to cell populations for which the average telomere length is not necessarily a monotonically decreasing function of time, in contrast to previously published models. We provide a phase diagram indicating where such results would be expected via the introduction of scaled populations, rate constants and time. The application of this model to available leukocyte baboon data is discussed.

Inverse Transformation: Unleashing Spatially Heterogeneous Dynamics with an Alternative Approach to XPCS Data Analysis.

PubMed

Andrews, Ross N; Narayanan, Suresh; Zhang, Fan; Kuzmenko, Ivan; Ilavsky, Jan

2018-02-01

X-ray photon correlation spectroscopy (XPCS), an extension of dynamic light scattering (DLS) in the X-ray regime, detects temporal intensity fluctuations of coherent speckles and provides scattering vector-dependent sample dynamics at length scales smaller than DLS. The penetrating power of X-rays enables probing dynamics in a broad array of materials with XPCS, including polymers, glasses and metal alloys, where attempts to describe the dynamics with a simple exponential fit usually fails. In these cases, the prevailing XPCS data analysis approach employs stretched or compressed exponential decay functions (Kohlrausch functions), which implicitly assume homogeneous dynamics. In this paper, we propose an alternative analysis scheme based upon inverse Laplace or Gaussian transformation for elucidating heterogeneous distributions of dynamic time scales in XPCS, an approach analogous to the CONTIN algorithm widely accepted in the analysis of DLS from polydisperse and multimodal systems. Using XPCS data measured from colloidal gels, we demonstrate the inverse transform approach reveals hidden multimodal dynamics in materials, unleashing the full potential of XPCS.

Inverse Transformation: Unleashing Spatially Heterogeneous Dynamics with an Alternative Approach to XPCS Data Analysis

PubMed Central

Andrews, Ross N.; Narayanan, Suresh; Zhang, Fan; Kuzmenko, Ivan; Ilavsky, Jan

2018-01-01

X-ray photon correlation spectroscopy (XPCS), an extension of dynamic light scattering (DLS) in the X-ray regime, detects temporal intensity fluctuations of coherent speckles and provides scattering vector-dependent sample dynamics at length scales smaller than DLS. The penetrating power of X-rays enables probing dynamics in a broad array of materials with XPCS, including polymers, glasses and metal alloys, where attempts to describe the dynamics with a simple exponential fit usually fails. In these cases, the prevailing XPCS data analysis approach employs stretched or compressed exponential decay functions (Kohlrausch functions), which implicitly assume homogeneous dynamics. In this paper, we propose an alternative analysis scheme based upon inverse Laplace or Gaussian transformation for elucidating heterogeneous distributions of dynamic time scales in XPCS, an approach analogous to the CONTIN algorithm widely accepted in the analysis of DLS from polydisperse and multimodal systems. Using XPCS data measured from colloidal gels, we demonstrate the inverse transform approach reveals hidden multimodal dynamics in materials, unleashing the full potential of XPCS. PMID:29875506

Spectral characteristics of background error covariance and multiscale data assimilation

DOE PAGES

Li, Zhijin; Cheng, Xiaoping; Gustafson, Jr., William I.; ...

2016-05-17

The steady increase of the spatial resolutions of numerical atmospheric and oceanic circulation models has occurred over the past decades. Horizontal grid spacing down to the order of 1 km is now often used to resolve cloud systems in the atmosphere and sub-mesoscale circulation systems in the ocean. These fine resolution models encompass a wide range of temporal and spatial scales, across which dynamical and statistical properties vary. In particular, dynamic flow systems at small scales can be spatially localized and temporarily intermittent. Difficulties of current data assimilation algorithms for such fine resolution models are numerically and theoretically examined. Ourmore » analysis shows that the background error correlation length scale is larger than 75 km for streamfunctions and is larger than 25 km for water vapor mixing ratios, even for a 2-km resolution model. A theoretical analysis suggests that such correlation length scales prevent the currently used data assimilation schemes from constraining spatial scales smaller than 150 km for streamfunctions and 50 km for water vapor mixing ratios. Moreover, our results highlight the need to fundamentally modify currently used data assimilation algorithms for assimilating high-resolution observations into the aforementioned fine resolution models. Lastly, within the framework of four-dimensional variational data assimilation, a multiscale methodology based on scale decomposition is suggested and challenges are discussed.« less

Rupture dynamics along bimaterial interfaces: a parametric study of the coupling between interfacial sliding and normal traction perturbation

NASA Astrophysics Data System (ADS)

Scala, Antonio; Festa, Gaetano; Vilotte, Jean-Pierre

2017-04-01

Earthquake ruptures often develop along faults separating materials with dissimilar elastic properties. Due to the broken symmetry, the propagation of the rupture along the bimaterial interface is driven by the coupling between interfacial sliding and normal traction perturbations. We numerically investigate in-plane rupture growth along a planar interface, under slip weakening friction, separating two dissimilar isotropic linearly elastic half-spaces. We perform a parametric study of the classical Prakash-Clifton regularisation for different material contrasts. In particular mesh-dependence and regularisation-dependence of the numerical solutions are analysed in this parameter space. When regularisation involves a slip-rate dependent relaxation time, a characteristic sliding distance is identified below which numerical solutions no longer depend on the regularisation parameter, i.e. they are consistent solutions of the same physical problem. Such regularisation provides an adaptive high-frequency filter of the slip-induced normal traction perturbations, following the dynamic shrinking of the dissipation zone during the acceleration phase. In contrast, regularisation involving a constant relaxation time leads to numerical solutions that always depend on the regularisation parameter since it fails adapting to the shrinking of the process zone. Dynamic regularisation is further investigated using a non-local regularisation based on a relaxation time that depends on the dynamic length of the dissipation zone. Such reformulation is shown to provide similar results as the dynamic time scale regularisation proposed by Prakash-Clifton when slip rate is replaced by the maximum slip rate along the sliding interface. This leads to the identification of a dissipative length scale associated with the coupling between interfacial sliding and normal traction perturbations, together with a scaling law between the maximum slip rate and the dynamic size of the process zone during the rupture propagation. Dynamic time scale regularisation is show to provide mesh-independent and physically well-posed numerical solutions during the acceleration phase toward an asymptotic speed. When generalised Rayleigh wave does not exist, numerical solutions are shown to tend toward an asymptotic velocity higher than the slowest shear wave speed. When generalised Rayleigh wave speed exists, as numerical solutions tend toward this velocity, increasing spurious oscillations develop and solutions become unstable. In this regime regularisation dependent and unstable finite-size pulses may be generated. This instability is associated with the singular behaviour of the slip-induced normal traction perturbations, and of the slip rate at the rupture front, in relation with complete shrinking of the dissipation zone. This phase requires to be modelled either by more complex interface constitutive laws involving velocity-strengthening effects that may stabilize short wavelength interfacial propagating modes or by considering non-ideal interfaces that introduce a new length scale in the problem that may promote selection and stabilization of the slip pulses.

Insufficiency of the Young’s modulus for illustrating the mechanical behavior of GaN nanowires

NASA Astrophysics Data System (ADS)

Zamani Kouhpanji, Mohammad Reza; Behzadirad, Mahmoud; Feezell, Daniel; Busani, Tito

2018-05-01

We use a non-classical modified couple stress theory including the acceleration gradients (MCST-AG), to precisely demonstrate the size dependency of the mechanical properties of gallium nitride (GaN) nanowires (NWs). The fundamental elastic constants, Young’s modulus and length scales of the GaN NWs were estimated both experimentally, using a novel experimental technique applied to atomic force microscopy, and theoretically, using atomic simulations. The Young’s modulus, static and the dynamic length scales, calculated with the MCST-AG, were found to be 323 GPa, 13 and 14.5 nm, respectively, for GaN NWs from a few nanometers radii to bulk radii. Analyzing the experimental data using the classical continuum theory shows an improvement in the experimental results by introducing smaller error. Using the length scales determined in MCST-AG, we explain the inconsistency of the Young’s moduli reported in recent literature, and we prove the insufficiency of the Young’s modulus for predicting the mechanical behavior of GaN NWs.

Insufficiency of the Young's modulus for illustrating the mechanical behavior of GaN nanowires.

PubMed

Kouhpanji, Mohammad Reza Zamani; Behzadirad, Mahmoud; Feezell, Daniel; Busani, Tito

2018-05-18

We use a non-classical modified couple stress theory including the acceleration gradients (MCST-AG), to precisely demonstrate the size dependency of the mechanical properties of gallium nitride (GaN) nanowires (NWs). The fundamental elastic constants, Young's modulus and length scales of the GaN NWs were estimated both experimentally, using a novel experimental technique applied to atomic force microscopy, and theoretically, using atomic simulations. The Young's modulus, static and the dynamic length scales, calculated with the MCST-AG, were found to be 323 GPa, 13 and 14.5 nm, respectively, for GaN NWs from a few nanometers radii to bulk radii. Analyzing the experimental data using the classical continuum theory shows an improvement in the experimental results by introducing smaller error. Using the length scales determined in MCST-AG, we explain the inconsistency of the Young's moduli reported in recent literature, and we prove the insufficiency of the Young's modulus for predicting the mechanical behavior of GaN NWs.

Generalized extended Navier-Stokes theory: multiscale spin relaxation in molecular fluids.

PubMed

Hansen, J S

2013-09-01

This paper studies the relaxation of the molecular spin angular velocity in the framework of generalized extended Navier-Stokes theory. Using molecular dynamics simulations, it is shown that for uncharged diatomic molecules the relaxation time decreases with increasing molecular moment of inertia per unit mass. In the regime of large moment of inertia the fast relaxation is wave-vector independent and dominated by the coupling between spin and the fluid streaming velocity, whereas for small inertia the relaxation is slow and spin diffusion plays a significant role. The fast wave-vector-independent relaxation is also observed for highly packed systems. The transverse and longitudinal spin modes have, to a good approximation, identical relaxation, indicating that the longitudinal and transverse spin viscosities have same value. The relaxation is also shown to be isomorphic invariant. Finally, the effect of the coupling in the zero frequency and wave-vector limit is quantified by a characteristic length scale; if the system dimension is comparable to this length the coupling must be included into the fluid dynamical description. It is found that the length scale is independent of moment of inertia but dependent on the state point.

Low Mach number fluctuating hydrodynamics for electrolytes

NASA Astrophysics Data System (ADS)

Péraud, Jean-Philippe; Nonaka, Andy; Chaudhri, Anuj; Bell, John B.; Donev, Aleksandar; Garcia, Alejandro L.

2016-11-01

We formulate and study computationally the low Mach number fluctuating hydrodynamic equations for electrolyte solutions. We are interested in studying transport in mixtures of charged species at the mesoscale, down to scales below the Debye length, where thermal fluctuations have a significant impact on the dynamics. Continuing our previous work on fluctuating hydrodynamics of multicomponent mixtures of incompressible isothermal miscible liquids [A. Donev et al., Phys. Fluids 27, 037103 (2015), 10.1063/1.4913571], we now include the effect of charged species using a quasielectrostatic approximation. Localized charges create an electric field, which in turn provides additional forcing in the mass and momentum equations. Our low Mach number formulation eliminates sound waves from the fully compressible formulation and leads to a more computationally efficient quasi-incompressible formulation. We demonstrate our ability to model saltwater (NaCl) solutions in both equilibrium and nonequilibrium settings. We show that our algorithm is second order in the deterministic setting and for length scales much greater than the Debye length gives results consistent with an electroneutral approximation. In the stochastic setting, our model captures the predicted dynamics of equilibrium and nonequilibrium fluctuations. We also identify and model an instability that appears when diffusive mixing occurs in the presence of an applied electric field.

Reversible and Irreversible Behavior of Glass-forming Materials from the Standpoint of Hierarchical Dynamical Facilitation

NASA Astrophysics Data System (ADS)

Keys, Aaron

2013-03-01

Using molecular simulation and coarse-grained lattice models, we study the dynamics of glass-forming liquids above and below the glass transition temperature. In the supercooled regime, we study the structure, statistics, and dynamics of excitations responsible for structural relaxation for several atomistic models of glass-formers. Excitations (or soft spots) are detected in terms of persistent particle displacements. At supercooled conditions, we find that excitations are associated with correlated particle motions that are sparse and localized, and the statistics and dynamics of these excitations are facilitated and hierarchical. Excitations at one point in space facilitate the birth and death of excitations at neighboring locations, and space-time excitation structures are microcosms of heterogeneous dynamics at larger scales. Excitation-energy scales grow logarithmically with the characteristic size of the excitation, giving structural-relaxation times that can be predicted quantitatively from dynamics at short time scales. We demonstrate that these same physical principles govern the dynamics of glass-forming systems driven out-of-equilibrium by time-dependent protocols. For a system cooled and re-heated through the glass transition, non-equilibrium response functions, such as heat capacities, are notably asymmetric in time, and the response to melting a glass depends markedly on the cooling protocol by which the glass was formed. We introduce a quantitative description of this behavior based on the East model, with parameters determined from reversible transport data, that agrees well with irreversible differential scanning calorimetry. We find that the observed hysteresis and asymmetric response is a signature of an underlying dynamical transition between equilibrium melts with no trivial spatial correlations and non-equilibrium glasses with correlation lengths that are both large and dependent upon the rate at which the glass is prepared. The correlation length corresponds to the size of amorphous domains bounded by excitations that remain frozen on the observation time scale, thus forming stripes when viewed in space and time. We elucidate properties of the striped phase and show that glasses of this type, traditionally prepared through cooling, can be considered a finite-size realization of the inactive phase formed by the s-ensemble in the space-time thermodynamic limit.

Dynamics of Bottlebrush Networks

NASA Astrophysics Data System (ADS)

Cao, Zhen; Daniel, William; Vatankhah-Varnosfaderani, Mohammad; Sheiko, Sergei; Dobrynin, Andrey

The deformation dynamics of bottlebrush networks in a melt state is studied using a combination of theoretical, computational, and experimental techniques. Three main molecular relaxation processes are identified in these systems: (i) relaxation of the side chains, (ii) relaxation of the bottlebrush backbones on length scales shorter than the bottlebrush Kuhn length (bK) , and (iii) relaxation of the bottlebrush network strands between cross-links. The relaxation of side chains having a degree of polymerization (DP), nsc, dominates the network dynamics on the time scales τ0 < t <=τsc , where τ0 and τsc τ0 (nsc + 1)2 are the characteristic relaxation times of monomeric units and side chains, respectively. In this time interval, the shear modulus at small deformations decays with time as G0BB (t) t - 1 / 2. On time scales t >τsc, bottlebrush elastomers behave as networks of filaments with a shear modulus G0BB (t) (nsc + 1)- 1 / 4t - 1 / 2 . Finally, the response of the bottlebrush networks becomes time independent at times scales longer than the Rouse time of the bottlebrush network strands. In this time interval, the network shear modulus depends on the network molecular parameters as G0BB (t) (nsc + 1)-1N-1 . Analysis of the simulation data shows that the stress evolution in the bottlebrush networks during constant strain-rate deformation can be described by a universal function. NSF DMR-1409710, DMR-1407645, DMR-1624569, DMR-1436201.

Relationship between femtosecond-picosecond dynamics to enzyme catalyzed H-transfer

PubMed Central

Cheatum, Christopher M.; Kohen, Amnon

2015-01-01

At physiological temperatures, enzymes exhibit a broad spectrum of conformations, which interchange via thermally activated dynamics. These conformations are sampled differently in different complexes of the protein and its ligands, and the dynamics of exchange between these conformers depends on the mass of the group that is moving and the length scale of the motion, as well as restrictions imposed by the globular fold of the enzymatic complex. Many of these motions have been examined and their role in the enzyme function illuminated, yet most experimental tools applied so far have identified dynamics at time scales of seconds to nanoseconds, which are much slower than the time scale for H-transfer between two heavy atoms. This chemical conversion and other processes involving cleavage of covalent bonds occur on picosecond to femtosecond time scales, where slower processes mask both the kinetics and dynamics. Here we present a combination of kinetic and spectroscopic methods that may enable closer examination of the relationship between enzymatic C-H→C transfer and the dynamics of the active site environment at the chemically relevant time scale. These methods include kinetic isotope effects and their temperature dependence, which are used to study the kinetic nature of the H-transfer, and 2D IR spectroscopy, which is used to study the dynamics of transition-state- and ground-state-analog complexes. The combination of these tools is likely to provide a new approach to examine the protein dynamics that directly influence the chemical conversion catalyzed by enzymes. PMID:23539379

The cross-over to magnetostrophic convection in planetary dynamo systems

PubMed Central

King, E. M.

2017-01-01

Global scale magnetostrophic balance, in which Lorentz and Coriolis forces comprise the leading-order force balance, has long been thought to describe the natural state of planetary dynamo systems. This argument arises from consideration of the linear theory of rotating magnetoconvection. Here we test this long-held tenet by directly comparing linear predictions against dynamo modelling results. This comparison shows that dynamo modelling results are not typically in the global magnetostrophic state predicted by linear theory. Then, in order to estimate at what scale (if any) magnetostrophic balance will arise in nonlinear dynamo systems, we carry out a simple scaling analysis of the Elsasser number Λ, yielding an improved estimate of the ratio of Lorentz and Coriolis forces. From this, we deduce that there is a magnetostrophic cross-over length scale, LX≈(Λo2/Rmo)D, where Λo is the linear (or traditional) Elsasser number, Rmo is the system scale magnetic Reynolds number and D is the length scale of the system. On scales well above LX, magnetostrophic convection dynamics should not be possible. Only on scales smaller than LX should it be possible for the convective behaviours to follow the predictions for the magnetostrophic branch of convection. Because LX is significantly smaller than the system scale in most dynamo models, their large-scale flows should be quasi-geostrophic, as is confirmed in many dynamo simulations. Estimating Λo≃1 and Rmo≃103 in Earth’s core, the cross-over scale is approximately 1/1000 that of the system scale, suggesting that magnetostrophic convection dynamics exists in the core only on small scales below those that can be characterized by geomagnetic observations. PMID:28413338

The cross-over to magnetostrophic convection in planetary dynamo systems.

PubMed

Aurnou, J M; King, E M

2017-03-01

Global scale magnetostrophic balance, in which Lorentz and Coriolis forces comprise the leading-order force balance, has long been thought to describe the natural state of planetary dynamo systems. This argument arises from consideration of the linear theory of rotating magnetoconvection. Here we test this long-held tenet by directly comparing linear predictions against dynamo modelling results. This comparison shows that dynamo modelling results are not typically in the global magnetostrophic state predicted by linear theory. Then, in order to estimate at what scale (if any) magnetostrophic balance will arise in nonlinear dynamo systems, we carry out a simple scaling analysis of the Elsasser number Λ , yielding an improved estimate of the ratio of Lorentz and Coriolis forces. From this, we deduce that there is a magnetostrophic cross-over length scale, [Formula: see text], where Λ o is the linear (or traditional) Elsasser number, Rm o is the system scale magnetic Reynolds number and D is the length scale of the system. On scales well above [Formula: see text], magnetostrophic convection dynamics should not be possible. Only on scales smaller than [Formula: see text] should it be possible for the convective behaviours to follow the predictions for the magnetostrophic branch of convection. Because [Formula: see text] is significantly smaller than the system scale in most dynamo models, their large-scale flows should be quasi-geostrophic, as is confirmed in many dynamo simulations. Estimating Λ o ≃1 and Rm o ≃10 3 in Earth's core, the cross-over scale is approximately 1/1000 that of the system scale, suggesting that magnetostrophic convection dynamics exists in the core only on small scales below those that can be characterized by geomagnetic observations.

Seeing with the nano-eye: accessing structure, function, and dynamics of matter on its natural length and time scales

NASA Astrophysics Data System (ADS)

Raschke, Markus

2015-03-01

To understand and ultimately control the properties of most functional materials, from molecular soft-matter to quantum materials, requires access to the structure, coupling, and dynamics on the elementary time and length scales that define the microscopic interactions in these materials. To gain the desired nanometer spatial resolution with simultaneous spectroscopic specificity we combine scanning probe microscopy with different optical, including coherent, nonlinear, and ultrafast spectroscopies. The underlying near-field interaction mediated by the atomic-force or scanning tunneling microscope tip provides the desired deep-sub wavelength nano-focusing enabling few-nm spatial resolution. I will introduce our generalization of the approach in terms of the near-field impedance matching to a quantum system based on special optical antenna-tip designs. The resulting enhanced and qualitatively new forms of light-matter interaction enable measurements of quantum dynamics in an interacting environment or to image the electromagnetic local density of states of thermal radiation. Other applications include the inter-molecular coupling and dynamics in soft-matter hetero-structures, surface plasmon interferometry as a probe of electronic structure and dynamics in graphene, and quantum phase transitions in correlated electron materials. These examples highlight the general applicability of the new near-field microscopy approach, complementing emergent X-ray and electron imaging tools, aiming towards the ultimate goal of probing matter on its most elementary spatio-temporal level.

Shear-banding and superdiffusivity in entangled polymer solutions

NASA Astrophysics Data System (ADS)

Shin, Seunghwan; Dorfman, Kevin D.; Cheng, Xiang

2017-12-01

Using high-resolution confocal rheometry, we study the shear profiles of well-entangled DNA solutions under large-amplitude oscillatory shear in a rectilinear planar shear cell. With increasing Weissenberg number (Wi), we observe successive transitions from normal Newtonian linear shear profiles to wall-slip dominant shear profiles and, finally, to shear-banding profiles at high Wi. To investigate the microscopic origin of the observed shear banding, we study the dynamics of micron-sized tracers embedded in DNA solutions. Surprisingly, tracer particles in the shear frame exhibit transient superdiffusivity and strong dynamic heterogeneity. The probability distribution functions of particle displacements follow a power-law scaling at large displacements, indicating a Lévy-walk-type motion, reminiscent of tracer dynamics in entangled wormlike micelle solutions and sheared colloidal glasses. We further characterize the length and time scales associated with the abnormal dynamics of tracer particles. We hypothesize that the unusual particle dynamics arise from localized shear-induced chain disentanglement.

Mapping the nanoscale energetic landscape in conductive polymer films with spatially super-resolved exciton dynamics

NASA Astrophysics Data System (ADS)

Ginsberg, Naomi

2015-03-01

The migration of Frenkel excitons, tightly-bound electron-hole pairs, in polymeric organic semiconducting films is critical to the efficiency of bulk heterojunction solar cells. While these materials exhibit a high degree of structural heterogeneity on the nanoscale, traditional measurements of exciton diffusion lengths are performed on bulk samples. Since both the characteristic length scales of structural heterogeneity and the reported bulk diffusion lengths are smaller than the optical diffraction limit, we adapt far-field super-resolution fluorescence imaging to uncover the correlations between the structural and energetic landscapes that the excitons explore.

Model of the Dynamic Construction Process of Texts and Scaling Laws of Words Organization in Language Systems

PubMed Central

Li, Shan; Lin, Ruokuang; Bian, Chunhua; Ma, Qianli D. Y.

2016-01-01

Scaling laws characterize diverse complex systems in a broad range of fields, including physics, biology, finance, and social science. The human language is another example of a complex system of words organization. Studies on written texts have shown that scaling laws characterize the occurrence frequency of words, words rank, and the growth of distinct words with increasing text length. However, these studies have mainly concentrated on the western linguistic systems, and the laws that govern the lexical organization, structure and dynamics of the Chinese language remain not well understood. Here we study a database of Chinese and English language books. We report that three distinct scaling laws characterize words organization in the Chinese language. We find that these scaling laws have different exponents and crossover behaviors compared to English texts, indicating different words organization and dynamics of words in the process of text growth. We propose a stochastic feedback model of words organization and text growth, which successfully accounts for the empirically observed scaling laws with their corresponding scaling exponents and characteristic crossover regimes. Further, by varying key model parameters, we reproduce differences in the organization and scaling laws of words between the Chinese and English language. We also identify functional relationships between model parameters and the empirically observed scaling exponents, thus providing new insights into the words organization and growth dynamics in the Chinese and English language. PMID:28006026

Model of the Dynamic Construction Process of Texts and Scaling Laws of Words Organization in Language Systems.

PubMed

Li, Shan; Lin, Ruokuang; Bian, Chunhua; Ma, Qianli D Y; Ivanov, Plamen Ch

2016-01-01

Scaling laws characterize diverse complex systems in a broad range of fields, including physics, biology, finance, and social science. The human language is another example of a complex system of words organization. Studies on written texts have shown that scaling laws characterize the occurrence frequency of words, words rank, and the growth of distinct words with increasing text length. However, these studies have mainly concentrated on the western linguistic systems, and the laws that govern the lexical organization, structure and dynamics of the Chinese language remain not well understood. Here we study a database of Chinese and English language books. We report that three distinct scaling laws characterize words organization in the Chinese language. We find that these scaling laws have different exponents and crossover behaviors compared to English texts, indicating different words organization and dynamics of words in the process of text growth. We propose a stochastic feedback model of words organization and text growth, which successfully accounts for the empirically observed scaling laws with their corresponding scaling exponents and characteristic crossover regimes. Further, by varying key model parameters, we reproduce differences in the organization and scaling laws of words between the Chinese and English language. We also identify functional relationships between model parameters and the empirically observed scaling exponents, thus providing new insights into the words organization and growth dynamics in the Chinese and English language.

Dynamics of partially folded and unfolded proteins investigated with quasielastic neutron spectroscopy

NASA Astrophysics Data System (ADS)

Stadler, Andreas M.

2018-05-01

Molecular dynamics in proteins animate and play a vital role for biologically relevant processes of these biomacromolecules. Quasielastic incoherent neutron scattering (QENS) is a well-suited experimental method to study protein dynamics from the picosecond to several nanoseconds and in the Ångström length-scale. In QENS experiments of protein solutions hydrogens act as reporters for the motions of methyl groups or amino acids to which they are bound. Neutron Spin-Echo spectroscopy (NSE) offers the highest energy resolution in the field of neutron spectroscopy and allows the study of slow collective motions in proteins up to several hundred nanoseconds and in the nanometer length-scale. In the following manuscript I will review recent studies that stress the relevance of molecular dynamics for protein folding and for conformational transitions of intrinsically disordered proteins (IDPs). During the folding collapse the protein is exploring its accessible conformational space via molecular motions. A large flexibility of partially folded and unfolded proteins, therefore, is mandatory for rapid protein folding. IDPs are a special case as they are largely unstructured under physiological conditions. A large flexibility is a characteristic property of IDPs as it allows, for example, the interaction with various binding partners or the rapid response to different conditions.

Molecular Dynamics Modeling of Carbon Nanotube Composite Fracture Using ReaxFF

NASA Technical Reports Server (NTRS)

Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

2016-01-01

Carbon nanotube (CNT) fiber reinforced composites with specific tensile strengths and moduli approaching those of aerospace grade carbon fiber composites have recently been reported. This achievement was enabled by the emerging availability of high N/tex yarns in kilometer-scale quantities. While the production of this yarn is an impressive advance, its strength is still much lower than that of the individual CNTs comprising the yarn. Closing this gap requires understanding load transfer between CNTs at the nanometer dimensional scale. This work uses reactive molecular dynamics simulations to gain an understanding at the nanometer scale of the key factors that determine CNT nanocomposite mechanical performance, and to place more realistic upper bounds on the target properties. While molecular dynamics simulations using conventional force fields can predict elastic properties, the ReaxFF reactive forcefield can also model fracture behavior because of its ability to accurately describe bond breaking and formation during a simulation. The upper and lower bounds of CNT composite properties are investigated by comparing systems composed of CNTs continuously connected across the periodic boundary with systems composed of finite length CNTs. These lengths, effectively infinite for the continuous tubes and an aspect ratio of 13 for the finite length case, result from practical limitations on the number of atoms that can be included in a simulation. Experimentally measured aspect ratios are typically on the order of 100,000, so the calculated results should represent upper and lower limits on experimental mechanical properties. Finally, the effect of various degrees of covalent crosslinking between the CNTs and amorphous carbon matrix is considered to identify the amount of CNT-matrix covalent bonding that maximizes overall composite properties.

Graphene Statistical Mechanics

NASA Astrophysics Data System (ADS)

Bowick, Mark; Kosmrlj, Andrej; Nelson, David; Sknepnek, Rastko

2015-03-01

Graphene provides an ideal system to test the statistical mechanics of thermally fluctuating elastic membranes. The high Young's modulus of graphene means that thermal fluctuations over even small length scales significantly stiffen the renormalized bending rigidity. We study the effect of thermal fluctuations on graphene ribbons of width W and length L, pinned at one end, via coarse-grained Molecular Dynamics simulations and compare with analytic predictions of the scaling of width-averaged root-mean-squared height fluctuations as a function of distance along the ribbon. Scaling collapse as a function of W and L also allows us to extract the scaling exponent eta governing the long-wavelength stiffening of the bending rigidity. A full understanding of the geometry-dependent mechanical properties of graphene, including arrays of cuts, may allow the design of a variety of modular elements with desired mechanical properties starting from pure graphene alone. Supported by NSF grant DMR-1435794

Imaging high-speed friction at the nanometer scale

PubMed Central

Thorén, Per-Anders; de Wijn, Astrid S.; Borgani, Riccardo; Forchheimer, Daniel; Haviland, David B.

2016-01-01

Friction is a complicated phenomenon involving nonlinear dynamics at different length and time scales. Understanding its microscopic origin requires methods for measuring force on nanometer-scale asperities sliding at velocities reaching centimetres per second. Despite enormous advances in experimental technique, this combination of small length scale and high velocity remain elusive. We present a technique for rapidly measuring the frictional forces on a single asperity over a velocity range from zero to several centimetres per second. At each image pixel we obtain the velocity dependence of both conservative and dissipative forces, revealing the transition from stick-slip to smooth sliding friction. We explain measurements on graphite using a modified Prandtl–Tomlinson model, including the damped elastic deformation of the asperity. With its improved force sensitivity and small sliding amplitude, our method enables rapid and detailed surface mapping of the velocity dependence of frictional forces with less than 10 nm spatial resolution. PMID:27958267

A nonlocal strain gradient model for dynamic deformation of orthotropic viscoelastic graphene sheets under time harmonic thermal load

NASA Astrophysics Data System (ADS)

Radwan, Ahmed F.; Sobhy, Mohammed

2018-06-01

This work presents a nonlocal strain gradient theory for the dynamic deformation response of a single-layered graphene sheet (SLGS) on a viscoelastic foundation and subjected to a time harmonic thermal load for various boundary conditions. Material of graphene sheets is presumed to be orthotropic and viscoelastic. The viscoelastic foundation is modeled as Kelvin-Voigt's pattern. Based on the two-unknown plate theory, the motion equations are obtained from the dynamic version of the virtual work principle. The nonlocal strain gradient theory is established from Eringen nonlocal and strain gradient theories, therefore, it contains two material scale parameters, which are nonlocal parameter and gradient coefficient. These scale parameters have two different effects on the graphene sheets. The obtained deflection is compared with that predicted in the literature. Additional numerical examples are introduced to illustrate the influences of the two length scale coefficients and other parameters on the dynamic deformation of the viscoelastic graphene sheets.

Dynamic Patterns of Modern Epidemics

NASA Astrophysics Data System (ADS)

Brockmann, Dirk; Hufnagel, Lars; Geisel, Theo

2004-03-01

We investigate the effects of scale-free travelling of humans and their inhomogeneous geographic distribution on the dynamic patterns of spreading epidemics. Our approach combines the susceptible/infected/recovered paradigm for the infection dynamics with superdiffusive dispersion of individuals and their inhomogeneous spatial distribution. We show that scale-free motion of individuals and their variable spatial distribution leads to the absence of wavefronts in dynamic epidemic patterns which are typical for the limiting cases of ordinary diffusion and spatially homogeneous populations. Instead, patterns emerge with isolated hotspots on highly populated areas from which regional epidemic outbursts are triggered. Hotspot sizes are independent of the correlation length in the spatial distribution of individuals and occur on all scales. Our theory predicts that highly populated areas are reached by an epidemic in advance and must receive special attention in control measure strategies. Furthermore, our analysis predicts strong fluctuations in the time course of the total infection which cannot be accounted for by ordinary reaction-diffusion models for epidemics.

Dislocation dynamics simulations of plasticity at small scales

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

Zhou, Caizhi

2010-01-01

As metallic structures and devices are being created on a dimension comparable to the length scales of the underlying dislocation microstructures, the mechanical properties of them change drastically. Since such small structures are increasingly common in modern technologies, there is an emergent need to understand the critical roles of elasticity, plasticity, and fracture in small structures. Dislocation dynamics (DD) simulations, in which the dislocations are the simulated entities, offer a way to extend length scales beyond those of atomistic simulations and the results from DD simulations can be directly compared with the micromechanical tests. The primary objective of this researchmore » is to use 3-D DD simulations to study the plastic deformation of nano- and micro-scale materials and understand the correlation between dislocation motion, interactions and the mechanical response. Specifically, to identify what critical events (i.e., dislocation multiplication, cross-slip, storage, nucleation, junction and dipole formation, pinning etc.) determine the deformation response and how these change from bulk behavior as the system decreases in size and correlate and improve our current knowledge of bulk plasticity with the knowledge gained from the direct observations of small-scale plasticity. Our simulation results on single crystal micropillars and polycrystalline thin films can march the experiment results well and capture the essential features in small-scale plasticity. Furthermore, several simple and accurate models have been developed following our simulation results and can reasonably predict the plastic behavior of small scale materials.« less

Emergence of scaling in human-interest dynamics.

PubMed

Zhao, Zhi-Dan; Yang, Zimo; Zhang, Zike; Zhou, Tao; Huang, Zi-Gang; Lai, Ying-Cheng

2013-12-11

Human behaviors are often driven by human interests. Despite intense recent efforts in exploring the dynamics of human behaviors, little is known about human-interest dynamics, partly due to the extreme difficulty in accessing the human mind from observations. However, the availability of large-scale data, such as those from e-commerce and smart-phone communications, makes it possible to probe into and quantify the dynamics of human interest. Using three prototypical "Big Data" sets, we investigate the scaling behaviors associated with human-interest dynamics. In particular, from the data sets we uncover fat-tailed (possibly power-law) distributions associated with the three basic quantities: (1) the length of continuous interest, (2) the return time of visiting certain interest, and (3) interest ranking and transition. We argue that there are three basic ingredients underlying human-interest dynamics: preferential return to previously visited interests, inertial effect, and exploration of new interests. We develop a biased random-walk model, incorporating the three ingredients, to account for the observed fat-tailed distributions. Our study represents the first attempt to understand the dynamical processes underlying human interest, which has significant applications in science and engineering, commerce, as well as defense, in terms of specific tasks such as recommendation and human-behavior prediction.

Emergence of scaling in human-interest dynamics

NASA Astrophysics Data System (ADS)

Zhao, Zhi-Dan; Yang, Zimo; Zhang, Zike; Zhou, Tao; Huang, Zi-Gang; Lai, Ying-Cheng

2013-12-01

Human behaviors are often driven by human interests. Despite intense recent efforts in exploring the dynamics of human behaviors, little is known about human-interest dynamics, partly due to the extreme difficulty in accessing the human mind from observations. However, the availability of large-scale data, such as those from e-commerce and smart-phone communications, makes it possible to probe into and quantify the dynamics of human interest. Using three prototypical ``Big Data'' sets, we investigate the scaling behaviors associated with human-interest dynamics. In particular, from the data sets we uncover fat-tailed (possibly power-law) distributions associated with the three basic quantities: (1) the length of continuous interest, (2) the return time of visiting certain interest, and (3) interest ranking and transition. We argue that there are three basic ingredients underlying human-interest dynamics: preferential return to previously visited interests, inertial effect, and exploration of new interests. We develop a biased random-walk model, incorporating the three ingredients, to account for the observed fat-tailed distributions. Our study represents the first attempt to understand the dynamical processes underlying human interest, which has significant applications in science and engineering, commerce, as well as defense, in terms of specific tasks such as recommendation and human-behavior prediction.

Magnetized cosmological perturbations in the post-recombination era

NASA Astrophysics Data System (ADS)

Vasileiou, Hera; Tsagas, Christos G.

2016-01-01

We study inhomogeneous magnetized cosmologies through the post-recombination era in the framework of Newtonian gravity and the ideal-magnetohydrodynamic limit. The non-linear kinematic and dynamic equations are derived and linearized around the Newtonian counterpart of the Einstein-de Sitter universe. This allows for a direct comparison with the earlier relativistic treatments of the issue. Focusing on the evolution of linear density perturbations, we provide new analytic solutions which include the effects of the magnetic pressure as well as those of the field's tension. We confirm that the pressure of field inhibits the growth of density distortions and can induce a purely magnetic Jeans length. On scales larger than the aforementioned characteristic length the inhomogeneities grow, though slower than in non-magnetized universes. Wavelengths smaller than the magnetic Jeans length typically oscillate with decreasing amplitude. We also identify a narrow range of scales, just below the Jeans length, where the perturbations exhibit a slower power-law decay. In all cases, the effect of the field is proportional to its strength and increases as we move to progressively smaller lengths.

Cytoskeletal dynamics in fission yeast: a review of models for polarization and division

PubMed Central

Drake, Tyler; Vavylonis, Dimitrios

2010-01-01

We review modeling studies concerning cytoskeletal activity of fission yeast. Recent models vary in length and time scales, describing a range of phenomena from cellular morphogenesis to polymer assembly. The components of cytoskeleton act in concert to mediate cell-scale events and interactions such as polarization. The mathematical models reduce these events and interactions to their essential ingredients, describing the cytoskeleton by its bulk properties. On a smaller scale, models describe cytoskeletal subcomponents and how bulk properties emerge. PMID:21119765

Modeling Impact-induced Failure of Polysilicon MEMS: A Multi-scale Approach.

PubMed

Mariani, Stefano; Ghisi, Aldo; Corigliano, Alberto; Zerbini, Sarah

2009-01-01

Failure of packaged polysilicon micro-electro-mechanical systems (MEMS) subjected to impacts involves phenomena occurring at several length-scales. In this paper we present a multi-scale finite element approach to properly allow for: (i) the propagation of stress waves inside the package; (ii) the dynamics of the whole MEMS; (iii) the spreading of micro-cracking in the failing part(s) of the sensor. Through Monte Carlo simulations, some effects of polysilicon micro-structure on the failure mode are elucidated.

Intrinsic autocorrelation time of picoseconds for thermal noise in water.

PubMed

Zhu, Zhi; Sheng, Nan; Wan, Rongzheng; Fang, Haiping

2014-10-02

Whether thermal noise is colored or white is of fundamental importance. In conventional theory, thermal noise is usually treated as white noise so that there are no directional transportations in the asymmetrical systems without external inputs, since only the colored fluctuations with appropriate autocorrelation time length can lead to directional transportations in the asymmetrical systems. Here, on the basis of molecular dynamics simulations, we show that the autocorrelation time length of thermal noise in water is ~10 ps at room temperature, which indicates that thermal noise is not white in the molecular scale while thermal noise can be reasonably assumed as white in macro- and meso-scale systems. The autocorrelation time length of thermal noise is intrinsic, since the value is almost unchanged for different temperature coupling methods. Interestingly, the autocorrelation time of thermal noise is correlated with the lifetime of hydrogen bonds, suggesting that the finite autocorrelation time length of thermal noise mainly comes from the finite lifetime of the interactions between neighboring water molecules.

From crater functions to partial differential equations: a new approach to ion bombardment induced nonequilibrium pattern formation.

PubMed

Norris, Scott A; Brenner, Michael P; Aziz, Michael J

2009-06-03

We develop a methodology for deriving continuum partial differential equations for the evolution of large-scale surface morphology directly from molecular dynamics simulations of the craters formed from individual ion impacts. Our formalism relies on the separation between the length scale of ion impact and the characteristic scale of pattern formation, and expresses the surface evolution in terms of the moments of the crater function. We demonstrate that the formalism reproduces the classical Bradley-Harper results, as well as ballistic atomic drift, under the appropriate simplifying assumptions. Given an actual set of converged molecular dynamics moments and their derivatives with respect to the incidence angle, our approach can be applied directly to predict the presence and absence of surface morphological instabilities. This analysis represents the first work systematically connecting molecular dynamics simulations of ion bombardment to partial differential equations that govern topographic pattern-forming instabilities.

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments

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

Li, Tong; Gu, YuanTong, E-mail: yuantong.gu@qut.edu.au

As all-atom molecular dynamics method is limited by its enormous computational cost, various coarse-grained strategies have been developed to extend the length scale of soft matters in the modeling of mechanical behaviors. However, the classical thermostat algorithm in highly coarse-grained molecular dynamics method would underestimate the thermodynamic behaviors of soft matters (e.g. microfilaments in cells), which can weaken the ability of materials to overcome local energy traps in granular modeling. Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grainedmore » level. The accuracy of this stochastic thermostat algorithm is validated by all-atom MD simulation. This new stochastic thermostat algorithm provides an efficient way to investigate the thermomechanical properties of large-scale soft matters.« less

Internal Fluid Dynamics and Frequency Scaling of Sweeping Jet Fluidic Oscillators

NASA Astrophysics Data System (ADS)

Seo, Jung Hee; Salazar, Erik; Mittal, Rajat

2017-11-01

Sweeping jet fluidic oscillators (SJFOs) are devices that produce a spatially oscillating jet solely based on intrinsic flow instability mechanisms without any moving parts. Recently, SJFOs have emerged as effective actuators for flow control, but the internal fluid dynamics of the device that drives the oscillatory flow mechanism is not yet fully understood. In the current study, the internal fluid dynamics of the fluidic oscillator with feedback channels has been investigated by employing incompressible flow simulations. The study is focused on the oscillation mechanisms and scaling laws that underpin the jet oscillation. Based on the simulation results, simple phenomenological models that connect the jet deflection to the feedback flow are developed. Several geometric modifications are considered in order to explore the characteristic length scales and phase relationships associated with the jet oscillation and to assess the proposed phenomenological model. A scaling law for the jet oscillation frequency is proposed based on the detailed analysis. This research is supported by AFOSR Grant FA9550-14-1-0289 monitored by Dr. Douglas Smith.

Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale.

PubMed

Chavent, Matthieu; Duncan, Anna L; Sansom, Mark Sp

2016-10-01

Molecular dynamics simulations provide a computational tool to probe membrane proteins and systems at length scales ranging from nanometers to close to a micrometer, and on microsecond timescales. All atom and coarse-grained simulations may be used to explore in detail the interactions of membrane proteins and specific lipids, yielding predictions of lipid binding sites in good agreement with available structural data. Building on the success of protein-lipid interaction simulations, larger scale simulations reveal crowding and clustering of proteins, resulting in slow and anomalous diffusional dynamics, within realistic models of cell membranes. Current methods allow near atomic resolution simulations of small membrane organelles, and of enveloped viruses to be performed, revealing key aspects of their structure and functionally important dynamics. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Surface heterogeneity impacts on boundary layer dynamics via energy balance partitioning

USDA-ARS?s Scientific Manuscript database

The role of land-atmosphere interactions under heterogeneous surface conditions is investigated in order to identify mechanisms responsible for altering surface heat and moisture fluxes. Twelve coupled land surface – large eddy simulation scenarios with four different length scales of surface variab...

Distinct aggregation patterns and fluid porous phase in a 2D model for colloids with competitive interactions

NASA Astrophysics Data System (ADS)

Bordin, José Rafael

2018-04-01

In this paper we explore the self-assembly patterns in a two dimensional colloidal system using extensive Langevin Dynamics simulations. The pair potential proposed to model the competitive interaction have a short range length scale between first neighbors and a second characteristic length scale between third neighbors. We investigate how the temperature and colloidal density will affect the assembled morphologies. The potential shows aggregate patterns similar to observed in previous works, as clusters, stripes and porous phase. Nevertheless, we observe at high densities and temperatures a porous mesophase with a high mobility, which we name fluid porous phase, while at lower temperatures the porous structure is rigid. triangular packing was observed for the colloids and pores in both solid and fluid porous phases. Our results show that the porous structure is well defined for a large range of temperature and density, and that the fluid porous phase is a consequence of the competitive interaction and the random forces from the Langevin Dynamics.

Strategies for Multi-Modal Analysis

NASA Astrophysics Data System (ADS)

Hexemer, Alexander; Wang, Cheng; Pandolfi, Ronald; Kumar, Dinesh; Venkatakrishnan, Singanallur; Sethian, James; Camera Team

This section on soft materials will be dedicated to discuss the extraction of the chemical distribution and spatial arrangement of constituent elements and functional groups at multiple length scales and, thus, the examination of collective dynamics, transport, and electronic ordering phenomena. Traditional measures of structure in soft materials have relied heavily on scattering and imaging based techniques due to their capacity to measure nanoscale dimensions and their capacity to monitor structure under conditions of dynamic stress loading. Special attentions are planned to focus on the application of resonant x-ray scattering, contrast-varied neutron scattering, analytical transmission electron microscopy, and their combinations. This session aims to bring experts in both scattering and electron microscope fields to discuss recent advances in selectively characterizing structural architectures of complex soft materials, which have often multi-components with a wide range of length scales and multiple functionalities, and thus hopes to foster novel ideas to decipher a higher level of structural complexity in soft materials in future. CAMERA, Early Career Award.

Dynamic scaling in natural swarms

NASA Astrophysics Data System (ADS)

Cavagna, Andrea; Conti, Daniele; Creato, Chiara; Del Castello, Lorenzo; Giardina, Irene; Grigera, Tomas S.; Melillo, Stefania; Parisi, Leonardo; Viale, Massimiliano

2017-09-01

Collective behaviour in biological systems presents theoretical challenges beyond the borders of classical statistical physics. The lack of concepts such as scaling and renormalization is particularly problematic, as it forces us to negotiate details whose relevance is often hard to assess. In an attempt to improve this situation, we present here experimental evidence of the emergence of dynamic scaling laws in natural swarms of midges. We find that spatio-temporal correlation functions in different swarms can be rescaled by using a single characteristic time, which grows with the correlation length with a dynamical critical exponent z ~ 1, a value not found in any other standard statistical model. To check whether out-of-equilibrium effects may be responsible for this anomalous exponent, we run simulations of the simplest model of self-propelled particles and find z ~ 2, suggesting that natural swarms belong to a novel dynamic universality class. This conclusion is strengthened by experimental evidence of the presence of non-dissipative modes in the relaxation, indicating that previously overlooked inertial effects are needed to describe swarm dynamics. The absence of a purely dissipative regime suggests that natural swarms undergo a near-critical censorship of hydrodynamics.

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

Sun, Liang; Akgun, Bulent; Narayanan, Suresh

Swollen polymer brushes are found in many systems where the brush is intended to mediate interactions with the surroundings. The surface height fluctuations of planar polystyrene brushes (0.04 – 0.63 chains/nm2) highly swollen in toluene vapor are so strongly slowed by the tethering of the chains that they are unobservable in the current experimental window of length and time. This is the case despite the fact that the segmental dynamics of the brush chains should be very fast due to the substantial plasticization by the solvent. With respect to thermally stimulated fluctuations, the surfaces of these swollen brushes are solid-likemore » on time scales and length scales pertinent to many practical applications.« less

Self-assembly and structural relaxation in a model ionomer melt

DOE PAGES

Goswami, Monojoy; Borreguero, Jose M.; Sumpter, Bobby G.

2015-02-26

Molecular dynamics simulations are used to understand the self-assembly and structural relaxation in ionomer melts containing less than 10% degree of ionization on the backbone. We study the self-assembly of charged sites and counterions that show structural ordering and agglomeration with a range of structures that can be achieved by changing the dielectric constant of the medium. The intermediate scattering function shows a decoupling of charge and counterion relaxation at longer length scales for only high dielectric constant and at shorter length scales for all dielectric constants. Finally, the slow structural decay of counterions in the strongly correlated ionomer systemmore » closely resembles transport properties of semi-flexible polymers.« less

Ungulates rely less on visual cues, but more on adapting movement behaviour, when searching for forage.

PubMed

Venter, Jan A; Prins, Herbert H T; Mashanova, Alla; Slotow, Rob

2017-01-01

Finding suitable forage patches in a heterogeneous landscape, where patches change dynamically both spatially and temporally could be challenging to large herbivores, especially if they have no a priori knowledge of the location of the patches. We tested whether three large grazing herbivores with a variety of different traits improve their efficiency when foraging at a heterogeneous habitat patch scale by using visual cues to gain a priori knowledge about potential higher value foraging patches. For each species (zebra ( Equus burchelli ), red hartebeest ( Alcelaphus buselaphus subspecies camaa ) and eland ( Tragelaphus oryx )), we used step lengths and directionality of movement to infer whether they were using visual cues to find suitable forage patches at a habitat patch scale. Step lengths were significantly longer for all species when moving to non-visible patches than to visible patches, but all movements showed little directionality. Of the three species, zebra movements were the most directional. Red hartebeest had the shortest step lengths and zebra the longest. We conclude that these large grazing herbivores may not exclusively use visual cues when foraging at a habitat patch scale, but would rather adapt their movement behaviour, mainly step length, to the heterogeneity of the specific landscape.

How the propagation of heat-flux modulations triggers E × B flow pattern formation.

PubMed

Kosuga, Y; Diamond, P H; Gürcan, O D

2013-03-08

We propose a novel mechanism to describe E×B flow pattern formation based upon the dynamics of propagation of heat-flux modulations. The E × B flows of interest are staircases, which are quasiregular patterns of strong, localized shear layers and profile corrugations interspersed between regions of avalanching. An analogy of staircase formation to jam formation in traffic flow is used to develop an extended model of heat avalanche dynamics. The extension includes a flux response time, during which the instantaneous heat flux relaxes to the mean heat flux, determined by symmetry constraints. The response time introduced here is the counterpart of the drivers' response time in traffic, during which drivers adjust their speed to match the background traffic flow. The finite response time causes the growth of mesoscale temperature perturbations, which evolve to form profile corrugations. The length scale associated with the maximum growth rate scales as Δ(2) ~ (v(thi)/λT(i))ρ(i)sqrt[χ(neo)τ], where λT(i) is a typical heat pulse speed, χ(neo) is the neoclassical thermal diffusivity, and τ is the response time of the heat flux. The connection between the scale length Δ(2) and the staircase interstep scale is discussed.

An improved global dynamic routing strategy for scale-free network with tunable clustering

NASA Astrophysics Data System (ADS)

Sun, Lina; Huang, Ning; Zhang, Yue; Bai, Yannan

2016-08-01

An efficient routing strategy can deliver packets quickly to improve the network capacity. Node congestion and transmission path length are inevitable real-time factors for a good routing strategy. Existing dynamic global routing strategies only consider the congestion of neighbor nodes and the shortest path, which ignores other key nodes’ congestion on the path. With the development of detection methods and techniques, global traffic information is readily available and important for the routing choice. Reasonable use of this information can effectively improve the network routing. So, an improved global dynamic routing strategy is proposed, which considers the congestion of all nodes on the shortest path and incorporates the waiting time of the most congested node into the path. We investigate the effectiveness of the proposed routing for scale-free network with different clustering coefficients. The shortest path routing strategy and the traffic awareness routing strategy only considering the waiting time of neighbor node are analyzed comparatively. Simulation results show that network capacity is greatly enhanced compared with the shortest path; congestion state increase is relatively slow compared with the traffic awareness routing strategy. Clustering coefficient increase will not only reduce the network throughput, but also result in transmission average path length increase for scale-free network with tunable clustering. The proposed routing is favorable to ease network congestion and network routing strategy design.

Comparison of dislocation density tensor fields derived from discrete dislocation dynamics and crystal plasticity simulations of torsion

DOE PAGES

Jones, Reese E.; Zimmerman, Jonathan A.; Po, Giacomo; ...

2016-02-01

Accurate simulation of the plastic deformation of ductile metals is important to the design of structures and components to performance and failure criteria. Many techniques exist that address the length scales relevant to deformation processes, including dislocation dynamics (DD), which models the interaction and evolution of discrete dislocation line segments, and crystal plasticity (CP), which incorporates the crystalline nature and restricted motion of dislocations into a higher scale continuous field framework. While these two methods are conceptually related, there have been only nominal efforts focused at the global material response that use DD-generated information to enhance the fidelity of CPmore » models. To ascertain to what degree the predictions of CP are consistent with those of DD, we compare their global and microstructural response in a number of deformation modes. After using nominally homogeneous compression and shear deformation dislocation dynamics simulations to calibrate crystal plasticity ow rule parameters, we compare not only the system-level stress-strain response of prismatic wires in torsion but also the resulting geometrically necessary dislocation density fields. To establish a connection between explicit description of dislocations and the continuum assumed with crystal plasticity simulations we ascertain the minimum length-scale at which meaningful dislocation density fields appear. Furthermore, our results show that, for the case of torsion, that the two material models can produce comparable spatial dislocation density distributions.« less

A comparison of the solvation structure and dynamics of the lithium ion in linear organic carbonates with different alkyl chain lengths.

PubMed

Fulfer, K D; Kuroda, D G

2017-09-20

The structure and dynamics of electrolytes composed of lithium hexafluorophosphate (LiPF 6 ) in dimethyl carbonate, ethyl methyl carbonate, and diethyl carbonate were investigated using a combination of linear and two-dimensional infrared spectroscopies. The solutions studied here have a LiPF 6 concentration of X(LiPF 6 ) = 0.09, which is typically found in commercial lithium ion batteries. This study focuses on comparing the differences in the solvation shell structure and dynamics produced by linear organic carbonates of different alkyl chain lengths. The IR experiments show that either linear carbonate forms a tetrahedral solvation shell (coordination number of 4) around the lithium ion irrespective of whether the solvation shell has anions in close proximity to the carbonates. Moreover, analysis of the absorption cross sections via FTIR and DFT computations reveals a distortion in the angle formed by Li + -O[double bond, length as m-dash]C which decreases from the expected 180° when the alkyl chains of the carbonate are lengthened. In addition, our findings also reveal that, likely due to its asymmetric structure, ethyl methyl carbonate has a significantly more distorted tetrahedral lithium ion solvation shell than either of the other two investigated carbonates. IR photon echo studies further demonstrate that the motions of the solvation shell have a time scale of a few picoseconds for all three linear carbonates. Interestingly, a slowdown of the in place-motions of the first solvation shell is observed when the carbonate has a longer alkyl chain length irrespective of the symmetry. In addition, vibrational energy transfer with a time scale of tens of picoseconds is observed between strongly coupled modes arising from the solvation shell structure of the Li + which corroborates the modeling of these solvation shells in terms of highly coupled vibrational states. Results of this study provide new insights into the molecular structure and dynamics of the lithium ion electrolyte components as a function of solvent structure.

Drop impact on inclined superhydrophobic surfaces

NASA Astrophysics Data System (ADS)

Choi, Wonjae; Leclear, Sani; Leclear, Johnathon; Abhijeet, .; Park, Kyoo-Chul

We report an empirical study and dimensional analysis on the impact patterns of water drops on inclined superhydrophobic surfaces. While the classic Weber number determines the spreading and recoiling dynamics of a water drop on a horizontal / smooth surface, for a superhydrophobic surface, the dynamics depends on two distinct Weber numbers, each calculated using the length scale of the drop or of the pores on the surface. Impact on an inclined superhydrophobic surface is even more complicated, as the velocity that determines the Weber number is not necessarily the absolute speed of the drop but the velocity components normal and tangential to the surface. We define six different Weber numbers, using three different velocities (absolute, normal and tangential velocities) and two different length scales (size of the drop and of the texture). We investigate the impact patterns on inclined superhydrophobic surfaces with three different types of surface texture: (i) posts, (ii) ridges aligned with and (iii) ridges perpendicular to the impact direction. Results suggest that all six Weber numbers matter, but affect different parts of the impact dynamics, ranging from the Cassie-Wenzel transition, maximum spreading, to anisotropic deformation. We acknowledge financial support from the Office of Naval Research (ONR) through Contract 3002453812.

Dynamic phases of active matter systems with quenched disorder

DOE PAGES

Sandor, Csand; Libal, Andras; Reichhardt, Charles; ...

2017-03-16

Depinning and nonequilibrium transitions within sliding states in systems driven over quenched disorder arise across a wide spectrum of size scales ranging from atomic friction at the nanoscale, flux motion in type II superconductors at the mesoscale, colloidal motion in disordered media at the microscale, and plate tectonics at geological length scales. Here we show that active matter or self-propelled particles interacting with quenched disorder under an external drive represents a class of system that can also exhibit pinning-depinning phenomena, plastic flow phases, and nonequilibrium sliding transitions that are correlated with distinct morphologies and velocity-force curve signatures. When interactions withmore » the substrate are strong, a homogeneous pinned liquid phase forms that depins plastically into a uniform disordered phase and then dynamically transitions first into a moving stripe coexisting with a pinned liquid and then into a moving phase-separated state at higher drives. We numerically map the resulting dynamical phase diagrams as a function of external drive, substrate interaction strength, and self-propulsion correlation length. These phases can be observed for active matter moving through random disorder. Lastly, our results indicate that intrinsically nonequilibrium systems can exhibit additional nonequilibrium transitions when subjected to an external drive.« less

Dynamic phases of active matter systems with quenched disorder

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

Sandor, Csand; Libal, Andras; Reichhardt, Charles

Depinning and nonequilibrium transitions within sliding states in systems driven over quenched disorder arise across a wide spectrum of size scales ranging from atomic friction at the nanoscale, flux motion in type II superconductors at the mesoscale, colloidal motion in disordered media at the microscale, and plate tectonics at geological length scales. Here we show that active matter or self-propelled particles interacting with quenched disorder under an external drive represents a class of system that can also exhibit pinning-depinning phenomena, plastic flow phases, and nonequilibrium sliding transitions that are correlated with distinct morphologies and velocity-force curve signatures. When interactions withmore » the substrate are strong, a homogeneous pinned liquid phase forms that depins plastically into a uniform disordered phase and then dynamically transitions first into a moving stripe coexisting with a pinned liquid and then into a moving phase-separated state at higher drives. We numerically map the resulting dynamical phase diagrams as a function of external drive, substrate interaction strength, and self-propulsion correlation length. These phases can be observed for active matter moving through random disorder. Lastly, our results indicate that intrinsically nonequilibrium systems can exhibit additional nonequilibrium transitions when subjected to an external drive.« less

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 key relaxation modes, fast β and slow α processes, respectively. Because the two processes share a common structural origin, we can even predict a dynamic propensity pattern at long timescale from the fast β pattern. The presence of such intrinsic structure-dynamics correlation strongly indicates a thermodynamic nature of glass transition.

Description of Hydration Water in Protein (Green Fluorescent Protein) Solution

DOE PAGES

Perticaroli, Stefania; Ehlers, Georg; Stanley, Christopher B.; ...

2016-10-26

The structurally and dynamically perturbed hydration shells that surround proteins and biomolecules have a substantial influence upon their function and stability. This makes the extent and degree of water perturbation of practical interest for general biological study and industrial formulation. Here, we present an experimental description of the dynamical perturbation of hydration water around green fluorescent protein in solution. Less than two shells (~5.5 Å) were perturbed, with dynamics a factor of 2–10 times slower than bulk water, depending on their distance from the protein surface and the probe length of the measurement. Furthermore, this dependence on probe length demonstratesmore » that hydration water undergoes subdiffusive motions (τ ∝ q –2.5 for the first hydration shell, τ ∝ q –2.3 for perturbed water in the second shell), an important difference with neat water, which demonstrates diffusive behavior (τ ∝ q –2). Our results help clarify the seemingly conflicting range of values reported for hydration water retardation as a logical consequence of the different length scales probed by the analytical techniques used.« less

Theory of dynamic barriers, activated hopping, and the glass transition in polymer melts

NASA Astrophysics Data System (ADS)

Schweizer, Kenneth S.; Saltzman, Erica J.

2004-07-01

A statistical mechanical theory of collective dynamic barriers, slow segmental relaxation, and the glass transition of polymer melts is developed by combining, and in some aspects extending, methods of mode coupling, density functional, and activated hopping transport theories. A coarse-grained description of polymer chains is adopted and the melt is treated as a liquid of segments. The theory is built on the idea that collective density fluctuations on length scales considerably longer than the local cage scale are of primary importance in the deeply supercooled regime. The barrier hopping or segmental relaxation time is predicted to be a function primarily of a single parameter that is chemical structure, temperature, and pressure dependent. This parameter depends on the material-specific dimensionless amplitude of thermal density fluctuations (compressibility) and a reduced segmental density determined by the packing length and backbone characteristic ratio. Analytic results are derived for a crossover temperature Tc, collective barrier, and glass transition temperature Tg. The relation of these quantities to structural and thermodynamic properties of the polymer melt is established. A universal power-law scaling behavior of the relaxation time below Tc is predicted based on identification of a reduced temperature variable that quantifies the breadth of the supercooled regime. Connections between the ratio Tc/Tg, two measures of dynamic fragility, and the magnitude of the local relaxation time at Tg logically follow. Excellent agreement with experiment is found for these generic aspects, and the crucial importance of the experimentally observed near universality of the dynamic crossover time is established. Extensions of the theory to treat the full chain dynamics, heterogeneity, barrier fluctuations, and nonpolymeric thermal glass forming liquids are briefly discussed.

Dynamical implications of sample shape for avalanches in 2-dimensional random-field Ising model with saw-tooth domain wall

NASA Astrophysics Data System (ADS)

Tadić, Bosiljka

2018-03-01

We study dynamics of a built-in domain wall (DW) in 2-dimensional disordered ferromagnets with different sample shapes using random-field Ising model on a square lattice rotated by 45 degrees. The saw-tooth DW of the length Lx is created along one side and swept through the sample by slow ramping of the external field until the complete magnetisation reversal and the wall annihilation at the open top boundary at a distance Ly. By fixing the number of spins N =Lx ×Ly = 106 and the random-field distribution at a value above the critical disorder, we vary the ratio of the DW length to the annihilation distance in the range Lx /Ly ∈ [ 1 / 16 , 16 ] . The periodic boundary conditions are applied in the y-direction so that these ratios comprise different samples, i.e., surfaces of cylinders with the changing perimeter Lx and height Ly. We analyse the avalanches of the DW slips between following field updates, and the multifractal structure of the magnetisation fluctuation time series. Our main findings are that the domain-wall lengths materialised in different sample shapes have an impact on the dynamics at all scales. Moreover, the domain-wall motion at the beginning of the hysteresis loop (HLB) probes the disorder effects resulting in the fluctuations that are significantly different from the large avalanches in the central part of the loop (HLC), where the strong fields dominate. Specifically, the fluctuations in HLB exhibit a wide multi-fractal spectrum, which shifts towards higher values of the exponents when the DW length is reduced. The distributions of the avalanches in this segments of the loops obey power-law decay and the exponential cutoffs with the exponents firmly in the mean-field universality class for long DW. In contrast, the avalanches in the HLC obey Tsallis density distribution with the power-law tails which indicate the new categories of the scale invariant behaviour for different ratios Lx /Ly. The large fluctuations in the HLC, on the other hand, have a rather narrow spectrum which is less sensitive to the length of the wall. These findings shed light to the dynamical criticality of the random-field Ising model at its lower critical dimension; they can be relevant to applications of the dynamics of injected domain walls in two-dimensional nanowires and ferromagnetic films.

Numerical study of anomalous dynamic scaling behaviour of (1+1)-dimensional Das Sarma-Tamborenea model

NASA Astrophysics Data System (ADS)

Xun, Zhi-Peng; Tang, Gang; Han, Kui; Hao, Da-Peng; Xia, Hui; Zhou, Wei; Yang, Xi-Quan; Wen, Rong-Ji; Chen, Yu-Ling

2010-07-01

In order to discuss the finite-size effect and the anomalous dynamic scaling behaviour of Das Sarma-Tamborenea growth model, the (1+1)-dimensional Das Sarma-Tamborenea model is simulated on a large length scale by using the kinetic Monte-Carlo method. In the simulation, noise reduction technique is used in order to eliminate the crossover effect. Our results show that due to the existence of the finite-size effect, the effective global roughness exponent of the (1+1)-dimensional Das Sarma-Tamborenea model systematically decreases with system size L increasing when L > 256. This finding proves the conjecture by Aarao Reis[Aarao Reis F D A 2004 Phys. Rev. E 70 031607]. In addition, our simulation results also show that the Das Sarma-Tamborenea model in 1+1 dimensions indeed exhibits intrinsic anomalous scaling behaviour.

An evaluation of string theory for the prediction of dynamic tire properties using scale model aircraft tires

NASA Technical Reports Server (NTRS)

Clark, S. K.; Dodge, R. N.; Nybakken, G. H.

1972-01-01

The string theory was evaluated for predicting lateral tire dynamic properties as obtained from scaled model tests. The experimental data and string theory predictions are in generally good agreement using lateral stiffness and relaxation length values obtained from the static or slowly rolling tire. The results indicate that lateral forces and self-aligning torques are linearly proportional to tire lateral stiffness and to the amplitude of either steer or lateral displacement. In addition, the results show that the ratio of input excitation frequency to road speed is the proper independent variable by which frequency should be measured.

Multiscaling for systems with a broad continuum of characteristic lengths and times: Structural transitions in nanocomposites.

PubMed

Pankavich, S; Ortoleva, P

2010-06-01

The multiscale approach to N-body systems is generalized to address the broad continuum of long time and length scales associated with collective behaviors. A technique is developed based on the concept of an uncountable set of time variables and of order parameters (OPs) specifying major features of the system. We adopt this perspective as a natural extension of the commonly used discrete set of time scales and OPs which is practical when only a few, widely separated scales exist. The existence of a gap in the spectrum of time scales for such a system (under quasiequilibrium conditions) is used to introduce a continuous scaling and perform a multiscale analysis of the Liouville equation. A functional-differential Smoluchowski equation is derived for the stochastic dynamics of the continuum of Fourier component OPs. A continuum of spatially nonlocal Langevin equations for the OPs is also derived. The theory is demonstrated via the analysis of structural transitions in a composite material, as occurs for viral capsids and molecular circuits.

Analogies Between Colloidal Sedimentation and Turbulent Convection at High Prandtl Numbers

NASA Technical Reports Server (NTRS)

Tong, P.; Ackerson, B. J.

1999-01-01

A new set of coarse-grained equations of motion is proposed to describe concentration and velocity fluctuations in a dilute sedimenting suspension of non-Brownian particles. With these equations, colloidal sedimentation is found to be analogous to turbulent convection at high Prandtl numbers. Using Kraichnan's mixing-length theory, we obtain scaling relations for the diffusive dissipation length delta(sub theta), the velocity variance delta u, and the concentration variance delta phi. The obtained scaling laws over varying particle radius alpha and volume fraction phi(sub ) are in excellent agreement with the recent experiment by Segre, Herbolzheimer, and Chaikin. The analogy between colloidal sedimentation and turbulent convection gives a simple interpretation for the existence of a velocity cut-off length, which prevents hydrodynamic dispersion coefficients from being divergent. It also provides a coherent framework for the study of sedimentation dynamics in different colloidal systems.

Mesoscale Models of Fluid Dynamics

NASA Astrophysics Data System (ADS)

Boghosian, Bruce M.; Hadjiconstantinou, Nicolas G.

During the last half century, enormous progress has been made in the field of computational materials modeling, to the extent that in many cases computational approaches are used in a predictive fashion. Despite this progress, modeling of general hydrodynamic behavior remains a challenging task. One of the main challenges stems from the fact that hydrodynamics manifests itself over a very wide range of length and time scales. On one end of the spectrum, one finds the fluid's "internal" scale characteristic of its molecular structure (in the absence of quantum effects, which we omit in this chapter). On the other end, the "outer" scale is set by the characteristic sizes of the problem's domain. The resulting scale separation or lack thereof as well as the existence of intermediate scales are key to determining the optimal approach. Successful treatments require a judicious choice of the level of description which is a delicate balancing act between the conflicting requirements of fidelity and manageable computational cost: a coarse description typically requires models for underlying processes occuring at smaller length and time scales; on the other hand, a fine-scale model will incur a significantly larger computational cost.

Nucleon axial charge in (2+1)-flavor dynamical-lattice QCD with domain-wall fermions.

PubMed

Yamazaki, T; Aoki, Y; Blum, T; Lin, H W; Lin, M F; Ohta, S; Sasaki, S; Tweedie, R J; Zanotti, J M

2008-05-02

We present results for the nucleon axial charge g{A} at a fixed lattice spacing of 1/a=1.73(3) GeV using 2+1 flavors of domain wall fermions on size 16;{3} x 32 and 24;{3} x 64 lattices (L=1.8 and 2.7 fm) with length 16 in the fifth dimension. The length of the Monte Carlo trajectory at the lightest m_{pi} is 7360 units, including 900 for thermalization. We find finite volume effects are larger than the pion mass dependence at m{pi}=330 MeV. We also find a scaling with the single variable m{pi}L which can also be seen in previous two-flavor domain wall and Wilson fermion calculations. Using this scaling to eliminate the finite-volume effect, we obtain g{A}=1.20(6)(4) at the physical pion mass, m_{pi}=135 MeV, where the first and second errors are statistical and systematic. The observed finite-volume scaling also appears in similar quenched simulations, but disappear when V>or=(2.4 fm);{3}. We argue this is a dynamical quark effect.

Gait dynamics in Pisa syndrome and Camptocormia: The role of stride length and hip kinematics.

PubMed

Tramonti, C; Di Martino, S; Unti, E; Frosini, D; Bonuccelli, U; Rossi, B; Ceravolo, R; Chisari, C

2017-09-01

This is an observational cross-sectional study evaluating gait dynamics in patients with Parkinson's Disease (PD) and severe postural deformities, PD without axial deviations and healthy subjects. Ten PS individuals with Pisa syndrome (PS) and nine subjects with Camptocormia (CC) performed 3-D Gait Analysis and were evaluated with walking and balance scales. Correlations with clinical and functional scales were investigated. Spatio-temporal and kinematic data were compared to ten PD subjects without postural deformities (PP) and ten healthy matched individuals (CG). Data obtained showed decreased walking velocity, stride and step length in PP, PS and CC groups compared to controls. The correlation analysis showed that stride and step length were associated with reduced functional abilities and disease severity in PS and CC groups. Kinematic data revealed marked reduction in range of movements (ROMs) at all lower-extremity joints in PS group. While, in CC group the main differences were pronounced in hip and knee joints. PS and CC groups presented a more pronounced reduction in hip articular excursion compared to PP subjects, revealing an increased hip flexion pattern during gait cycle. Moreover, the increased hip and knee flexion pattern adversely affected functional performance during walking tests. Results obtained provide evidence that step length, along with stride length, can be proposed as simple and clear indicators of disease severity and reduced functional abilities. The reduction of ROMs at hip joint represented an important mechanism contributing to decreased walking velocity, balance impairment and reduced gait performance in PD patients with postural deformities. Copyright © 2017 Elsevier B.V. All rights reserved.

A semi-analytical model of disk evaporation by thermal conduction

NASA Astrophysics Data System (ADS)

Dullemond, C. P.

1999-01-01

The conditions for disk evaporation by electron thermal conduction are examined, using a simplified semi-analytical 1-D model. The model is based on the mechanism proposed by Meyer & Meyer-Hofmeister ( te{meyermeyhof:1994}) in which an advection dominated accretion flow evaporates the top layers from the underlying disk by thermal conduction. The evaporation rate is calculated as a function of the density of the advective flow, and an analysis is made of the time scales and length scales of the dynamics of the advective flow. It is shown that evaporation can only completely destroy the disk if the conductive length scale is of the order of the radius. This implies that radial conduction is an essential factor in the evaporation process. The heat required for evaporation is in fact produced at small radii and transported radially towards the evaporation region.

Molecular Origins of Mesoscale Ordering in a Metalloamphiphile Phase

PubMed Central

2015-01-01

Controlling the assembly of soft and deformable molecular aggregates into mesoscale structures is essential for understanding and developing a broad range of processes including rare earth extraction and cleaning of water, as well as for developing materials with unique properties. By combined synchrotron small- and wide-angle X-ray scattering with large-scale atomistic molecular dynamics simulations we analyze here a metalloamphiphile–oil solution that organizes on multiple length scales. The molecules associate into aggregates, and aggregates flocculate into meso-ordered phases. Our study demonstrates that dipolar interactions, centered on the amphiphile headgroup, bridge ionic aggregate cores and drive aggregate flocculation. By identifying specific intermolecular interactions that drive mesoscale ordering in solution, we bridge two different length scales that are classically addressed separately. Our results highlight the importance of individual intermolecular interactions in driving mesoscale ordering. PMID:27163014

Length scale hierarchy and spatiotemporal change of alluvial morphologies over the Selenga River delta, Russia

NASA Astrophysics Data System (ADS)

Dong, T. Y.; Nittrouer, J.; McElroy, B. J.; Ma, H.; Czapiga, M. J.; Il'icheva, E.; Pavlov, M.; Parker, G.

2017-12-01

The movement of water and sediment in natural channels creates various types of alluvial morphologies that span length scales from dunes to deltas. The behavior of these morphologies is controlled microscopically by hydrodynamic conditions and bed material size, and macroscopically by hydrologic and geological settings. Alluvial morphologies can be modeled as either diffusive or kinematic waves, in accordance with their respective boundary conditions. Recently, it has been shown that the difference between these two dynamic behaviors of alluvial morphologies can be characterized by the backwater number, which is a dimensionless value normalizing the length scale of a morphological feature to its local hydrodynamic condition. Application of the backwater number has proven useful for evaluating the size of morphologies, including deltas (e.g., by assessing the preferential avulsion location of a lobe), and for comparing bedform types across different fluvial systems. Yet two critical questions emerge when applying the backwater number: First, how do different types of alluvial morphologies compare within a single deltaic system, where there is a hydrodynamic transition from uniform to non-uniform flow? Second, how do different types of morphologies evolve temporally within a system as a function of changing water discharge? This study addresses these questions by compiling and analyzing field data from the Selenga River delta, Russia, which include measurements of flow velocity, channel geometry, bed material grain size, and channel slope, as well as length scales of various morphologies, including dunes, island bars, meanders, bifurcations, and delta lobes. Data analyses reveal that the length scale of morphologies decrease and the backwater number increases as flow transitions from uniform to non-uniform conditions progressing downstream. It is shown that the evaluated length scale hierarchy and planform distribution of different morphologies can be used to estimate slope, shear velocity and sediment flux within this depositional system. The findings from this research can be applied to evaluate spatially and temporally varying morphodynamic conditions, based on structures measured from both modern systems and ancient sedimentary records.

Diffusing-wave spectroscopy in a standard dynamic light scattering setup

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Scaling of rotational inertia of primate mandibles.

PubMed

Ross, Callum F; Iriarte-Diaz, Jose; Platts, Ellen; Walsh, Treva; Heins, Liam; Gerstner, Geoffrey E; Taylor, Andrea B

2017-05-01

The relative importance of pendulum mechanics and muscle mechanics in chewing dynamics has implications for understanding the optimality criteria driving the evolution of primate feeding systems. The Spring Model (Ross et al., 2009b), which modeled the primate chewing system as a forced mass-spring system, predicted that chew cycle time would increase faster than was actually observed. We hypothesized that if mandibular momentum plays an important role in chewing dynamics, more accurate estimates of the rotational inertia of the mandible would improve the accuracy with which the Spring Model predicts the scaling of primate chew cycle period. However, if mass-related momentum effects are of negligible importance in the scaling of primate chew cycle period, this hypothesis would be falsified. We also predicted that greater "robusticity" of anthropoid mandibles compared with prosimians would be associated with higher moments of inertia. From computed tomography scans, we estimated the scaling of the moment of inertia (I j ) of the mandibles of thirty-one species of primates, including 22 anthropoid and nine prosimian species, separating I j into the moment about a transverse axis through the center of mass (I xx ) and the moment of the center of mass about plausible axes of rotation. We found that across primates I j increases with positive allometry relative to jaw length, primarily due to positive allometry of jaw mass and I xx , and that anthropoid mandibles have greater rotational inertia compared with prosimian mandibles of similar length. Positive allometry of I j of primate mandibles actually lowers the predictive ability of the Spring Model, suggesting that scaling of primate chew cycle period, and chewing dynamics in general, are more strongly influenced by factors other than scaling of inertial properties of the mandible, such as the dynamic properties of the jaw muscles and neural control. Differences in cycle period scaling between chewing and locomotion systems reinforce the suggestion that displacement and force control are more important in the design of feeding systems than energetics and speed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Energy-Containing Length Scale at the Base of a Coronal Hole: New Observational Findings

NASA Astrophysics Data System (ADS)

Abramenko, V.; Dosch, A.; Zank, G. P.; Yurchyshyn, V.; Goode, P. R.

2012-12-01

Dynamics of the photospheric flux tubes is thought to be a key factor for generation and propagation of MHD waves and magnetic stress into the corona. Recently, New Solar Telescope (NST, Big Bear Solar Observatory) imaging observations in helium I 10830 Å revealed ultrafine, hot magnetic loops reaching from the photosphere to the corona and originating from intense, compact magnetic field elements. One of the essential input parameters to run the models of the fast solar wind is a characteristic energy-containing length scale, lambda, of the dynamical structures transverse to the mean magnetic field in a coronal hole (CH) in the base of the corona. We used NST time series of solar granulation motions to estimate the velocity fluctuations, as well as NST near-infrared magnetograms to derive the magnetic field fluctuations. The NST adaptive optics corrected speckle-reconstructed images of 10 seconds cadence were an input for the local correlation tracking (LCT) code to derive the squared transverse velocity patterns. We found that the characteristic length scale for the energy-carrying structures in the photosphere is about 300 km, which is two orders of magnitude lower than it was adopted in previous models. The influence of the result on the coronal heating and fast solar wind modeling will be discussed.; Correlation functions calculated from the squared velocities for the three data sets: a coronal hole, quiet sun and active region plage area.

Toward understanding dynamic annealing processes in irradiated ceramics

NASA Astrophysics Data System (ADS)

Myers, Michael Thomas

High energy particle irradiation inevitably generates defects in solids in the form of collision cascades. The ballistic formation and thermalization of cascades occur rapidly and are believed to be reasonably well understood. However, knowledge of the evolution of defects after damage cascade thermalization, referred to as dynamic annealing, is quite limited. Unraveling the mechanisms associated with dynamic an- nealing is crucial since such processes play an important role in the formation of stable post-irradiation disorder in ion-beam-processed semiconductors and determines the "radiation tolerance" of many nuclear materials. The purpose of this dissertation is to further our understanding of the processes involved in dynamic annealing. In order to achieve this, two main tasks are undertaken. First, the effects of dynamic annealing are investigated in ZnO, a technologically relevant material that exhibits very high dynamic defect annealing at room temper- ature. Such high dynamic annealing leads to unusual defect accumulation in heavy ion bombarded ZnO. Through this work, the puzzling features that were observed more than a decade ago in ion-channeling spectra have finally been explained. We show that the presence of a polar surface substantially alters damage accumulation. Non-polar surface terminations of ZnO are shown to exhibit enhanced dynamic an- nealing compared to polar surface terminated ZnO. Additionally, we demonstrate one method to reduce radiation damage in polar surface terminated ZnO by means of a surface modification. These results advance our efforts in the long-sought-after goal of understanding complex radiation damage processes in ceramics. Second, a pulsed-ion-beam method is developed and demonstrated in the case of Si as a prototypical non-metallic target. Such a method is shown to be a novel experimental technique for direct extraction of dynamic annealing parameters. The relaxation times and effective diffusion lengths of mobile defects during the dynamic annealing process play a vital role in damage accumulation. We demonstrate that these parameters dominate the formation of stable post-irradiation disorder. In Si, a defect lifetime of ˜ 6 ms and a characteristic defect diffusion length of ˜ 30 nm are measured. These results should nucleate future pulsed-beam studies of dynamic defect interaction processes in technologically relevant materials. In particular, un- derstanding length- and time-scales of defect interactions are essential for extending laboratory findings to nuclear material lifetimes and to the time-scales of geological storage of nuclear waste.

Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Usui, Kota; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore

2018-05-01

Room temperature ionic liquids (RTILs) have been shown to exhibit spatial heterogeneity or structural heterogeneity in the sense that they form hydrophobic and ionic domains. Yet studies of the relationship between this structural heterogeneity and the ˜picosecond motion of the molecular constituents remain limited. In order to obtain insight into the time scales relevant to this structural heterogeneity, we perform molecular dynamics simulations of a series of RTILs. To investigate the relationship between the structures, i.e., the presence of hydrophobic and ionic domains, and the dynamics, we gradually increase the size of the hydrophobic part of the cation from ethylammonium nitrate (EAN), via propylammonium nitrate (PAN), to butylammonium nitrate (BAN). The two ends of the organic cation, namely, the charged Nhead-H group and the hydrophobic Ctail-H group, exhibit rotational dynamics on different time scales, evidencing dynamical heterogeneity. The dynamics of the Nhead-H group is slower because of the strong coulombic interaction with the nitrate counter-ionic anions, while the dynamics of the Ctail-H group is faster because of the weaker van der Waals interaction with the surrounding atoms. In particular, the rotation of the Nhead-H group slows down with increasing cationic chain length, while the rotation of the Ctail-H group shows little dependence on the cationic chain length, manifesting that the dynamical heterogeneity is enhanced with a longer cationic chain. The slowdown of the Nhead-H group with increasing cationic chain length is associated with a lower number of nitrate anions near the Nhead-H group, which presumably results in the increase of the energy barrier for the rotation. The sensitivity of the Nhead-H rotation to the number of surrounding nitrate anions, in conjunction with the varying number of nitrate anions, gives rise to a broad distribution of Nhead-H reorientation times. Our results suggest that the asymmetry of the cations and the larger excluded volume for longer cationic chain are important for both the structural heterogeneity and the dynamical heterogeneities. The observed dynamical heterogeneities may affect the rates of chemical reactions depending on where the reactants are solvated in ionic liquids and provide an additional guideline for the design of RTILs as solvents.

Neutron diffraction study of aqueous Laponite suspensions at the NIMROD diffractometer.

PubMed

Tudisca, V; Bruni, F; Scoppola, E; Angelini, R; Ruzicka, B; Zulian, L; Soper, A K; Ricci, M A

2014-09-01

The process of dynamical arrest, leading to formation of different arrested states such as glasses and gels, along with the closely related process of aging, is central for both basic research and technology. Here we report on a study of the time-dependent structural evolution of two aqueous Laponite clay suspensions at different weight concentrations. Neutron diffraction experiments have been performed with the near and intermediate range order diffractometer (NIMROD) that allows studies of the structure of liquids and disordered materials over a continuous length scale ranging from 1 to 300 Å, i.e., from the atomistic to the mesoscopic scales. NIMROD is presently a unique diffractometer, bridging the length scales traditionally investigated by small angle neutron scattering or small angle x-ray scattering with that accessible by traditional diffractometers for liquids. Interestingly, we have unveiled a signature of aging of both suspensions in the length scale region of NIMROD. This phenomenon, ascribed to sporadic contacts between Laponite platelets at long times, has been observed with the sample arrested as gel or as repulsive glass. Moreover, water molecules within the layers closest to Laponite platelets surface show orientational and translational order, which maps into the crystalline structure of Laponite.

Coherent X-ray Scattering from Liquid-Air Interfaces

NASA Astrophysics Data System (ADS)

Shpyrko, Oleg

Advances in synchrotron x-ray scattering techniques allow studies of structure and dynamics of liquid surfaces with unprecedented resolution. I will review x-ray scattering measurements of thermally excited capillary fluctuations in liquids, thin polymer liquid films and polymer surfaces in confined geometry. X-ray Diffuse scattering profile due to Debye-Waller like roughening of the surface allows to probe the distribution of capillary fluctuations over a wide range of length scales, while using X-ray Photon Correlation Spectroscopy (XPCS) one is able to directly couple to nanoscale dynamics of these surface fluctuations, over a wide range of temporal and spacial scales. I will also discuss recent XPCS measurements of lateral diffusion dynamics in Langmuir monolayers assembled at the liquid-air interface. This research was supported by NSF CAREER Grant 0956131.

Inverse transformation: unleashing spatially heterogeneous dynamics with an alternative approach to XPCS data analysis

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

Andrews, Ross N.; Narayanan, Suresh; Zhang, Fan

X-ray photon correlation spectroscopy (XPCS), an extension of dynamic light scattering (DLS) in the X-ray regime, detects temporal intensity fluctuations of coherent speckles and provides scattering-vector-dependent sample dynamics at length scales smaller than DLS. The penetrating power of X-rays enables XPCS to probe the dynamics in a broad array of materials, including polymers, glasses and metal alloys, where attempts to describe the dynamics with a simple exponential fit usually fail. In these cases, the prevailing XPCS data analysis approach employs stretched or compressed exponential decay functions (Kohlrausch functions), which implicitly assume homogeneous dynamics. This paper proposes an alternative analysis schememore » based upon inverse Laplace or Gaussian transformation for elucidating heterogeneous distributions of dynamic time scales in XPCS, an approach analogous to the CONTIN algorithm widely accepted in the analysis of DLS from polydisperse and multimodal systems. In conclusion, using XPCS data measured from colloidal gels, it is demonstrated that the inverse transform approach reveals hidden multimodal dynamics in materials, unleashing the full potential of XPCS.« less

Inverse transformation: unleashing spatially heterogeneous dynamics with an alternative approach to XPCS data analysis

DOE PAGES

Andrews, Ross N.; Narayanan, Suresh; Zhang, Fan; ...

2018-02-01

X-ray photon correlation spectroscopy (XPCS), an extension of dynamic light scattering (DLS) in the X-ray regime, detects temporal intensity fluctuations of coherent speckles and provides scattering-vector-dependent sample dynamics at length scales smaller than DLS. The penetrating power of X-rays enables XPCS to probe the dynamics in a broad array of materials, including polymers, glasses and metal alloys, where attempts to describe the dynamics with a simple exponential fit usually fail. In these cases, the prevailing XPCS data analysis approach employs stretched or compressed exponential decay functions (Kohlrausch functions), which implicitly assume homogeneous dynamics. This paper proposes an alternative analysis schememore » based upon inverse Laplace or Gaussian transformation for elucidating heterogeneous distributions of dynamic time scales in XPCS, an approach analogous to the CONTIN algorithm widely accepted in the analysis of DLS from polydisperse and multimodal systems. In conclusion, using XPCS data measured from colloidal gels, it is demonstrated that the inverse transform approach reveals hidden multimodal dynamics in materials, unleashing the full potential of XPCS.« less

Fractional Brownian motion and the critical dynamics of zipping polymers.

PubMed

Walter, J-C; Ferrantini, A; Carlon, E; Vanderzande, C

2012-03-01

We consider two complementary polymer strands of length L attached by a common-end monomer. The two strands bind through complementary monomers and at low temperatures form a double-stranded conformation (zipping), while at high temperature they dissociate (unzipping). This is a simple model of DNA (or RNA) hairpin formation. Here we investigate the dynamics of the strands at the equilibrium critical temperature T=T(c) using Monte Carlo Rouse dynamics. We find that the dynamics is anomalous, with a characteristic time scaling as τ∼L(2.26(2)), exceeding the Rouse time ∼L(2.18). We investigate the probability distribution function, velocity autocorrelation function, survival probability, and boundary behavior of the underlying stochastic process. These quantities scale as expected from a fractional Brownian motion with a Hurst exponent H=0.44(1). We discuss similarities to and differences from unbiased polymer translocation.

Multiscale polar theory of microtubule and motor-protein assemblies

DOE PAGES

Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; ...

2015-01-27

Microtubules and motor proteins are building blocks of self-organized subcellular biological structures such as the mitotic spindle and the centrosomal microtubule array. These same ingredients can form new “bioactive” liquid-crystalline fluids that are intrinsically out of equilibrium and which display complex flows and defect dynamics. It is not yet well understood how microscopic activity, which involves polarity-dependent interactions between motor proteins and microtubules, yields such larger-scale dynamical structures. In our multiscale theory, Brownian dynamics simulations of polar microtubule ensembles driven by cross-linking motors allow us to study microscopic organization and stresses. Polarity sorting and cross-link relaxation emerge as two polar-specificmore » sources of active destabilizing stress. On larger length scales, our continuum Doi-Onsager theory captures the hydrodynamic flows generated by polarity-dependent active stresses. Finally, the results connect local polar structure to flow structures and defect dynamics.« less

Statistical evidence of anasymptotic geometric structure to the momentum transporting motions in turbulent boundary layers

NASA Astrophysics Data System (ADS)

Morrill-Winter, Caleb; Philip, Jimmy; Klewicki, Joseph

2017-03-01

The turbulence contribution to the mean flow is reflected by the motions producing the Reynolds shear stress (<-uv>) and its gradient. Recent analyses of the mean dynamical equation, along with data, evidence that these motions asymptotically exhibit self-similar geometric properties. This study discerns additional properties associated with the uv signal, with an emphasis on the magnitudes and length scales of its negative contributions. The signals analysed derive from high-resolution multi-wire hot-wire sensor data acquired in flat-plate turbulent boundary layers. Space-filling properties of the present signals are shown to reinforce previous observations, while the skewness of uv suggests a connection between the size and magnitude of the negative excursions on the inertial domain. Here, the size and length scales of the negative uv motions are shown to increase with distance from the wall, whereas their occurrences decrease. A joint analysis of the signal magnitudes and their corresponding lengths reveals that the length scales that contribute most to <-uv> are distinctly larger than the average geometric size of the negative uv motions. Co-spectra of the streamwise and wall-normal velocities, however, are shown to exhibit invariance across the inertial region when their wavelengths are normalized by the width distribution, W(y), of the scaling layer hierarchy, which renders the mean momentum equation invariant on the inertial domain.

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

Holm, Christian; Gompper, Gerhard; Dill, Ken A.

This special issue highlights new developments in theory and coarse-graining in biological and synthetic macromolecules and membranes. Such approaches give unique insights into the principles and design of the structures, dynamics, and assembly processes of these complex fluids and soft materials, where the length and time scales are often prohibitively long for fully atomistic modeling.

High speed direct imaging of thin metal film ablation by movie-mode dynamic transmission electron microscopy

PubMed Central

Hihath, Sahar; Santala, Melissa K.; Cen, Xi; Campbell, Geoffrey; van Benthem, Klaus

2016-01-01

Obliteration of matter by pulsed laser beams is not only prevalent in science fiction movies, but finds numerous technological applications ranging from additive manufacturing over machining of micro- and nanostructured features to health care. Pulse lengths ranging from femtoseconds to nanoseconds are utilized at varying laser beam energies and pulse lengths, and enable the removal of nanometric volumes of material. While the mechanisms for removal of material by laser irradiation, i.e., laser ablation, are well understood on the micrometer length scale, it was previously impossible to directly observe obliteration processes on smaller scales due to experimental limitations for the combination of nanometer spatial and nanosecond temporal resolution. Here, we report the direct observation of metal thin film ablation from a solid substrate through dynamic transmission electron microscopy. Quantitative analysis reveals liquid-phase dewetting of the thin-film, followed by hydrodynamic sputtering of nano- to submicron sized metal droplets. We discovered unexpected fracturing of the substrate due to evolving thermal stresses. This study confirms that hydrodynamic sputtering remains a valid mechanism for droplet expulsion on the nanoscale, while irradiation induced stress fields represent limit laser processing of nanostructured materials. Our results allow for improved safety during laser ablation in manufacturing and medical applications. PMID:26965073

High speed direct imaging of thin metal film ablation by movie-mode dynamic transmission electron microscopy

DOE PAGES

Hihath, Sahar; Santala, Melissa K.; Cen, Xi; ...

2016-03-11

Obliteration of matter by pulsed laser beams is not only prevalent in science fiction movies, but finds numerous technological applications ranging from additive manufacturing over machining of micro- and nanostructured features to health care. Pulse lengths ranging from femtoseconds to nanoseconds are utilized at varying laser beam energies and pulse lengths, and enable the removal of nanometric volumes of material. While the mechanisms for removal of material by laser irradiation, i.e., laser ablation, are well understood on the micrometer length scale, it was previously impossible to directly observe obliteration processes on smaller scales due to experimental limitations for the combinationmore » of nanometer spatial and nanosecond temporal resolution. Here, we report the direct observation of metal thin film ablation from a solid substrate through dynamic transmission electron microscopy. Quantitative analysis reveals liquid-phase dewetting of the thin-film, followed by hydrodynamic sputtering of nano- to submicron sized metal droplets. We discovered unexpected fracturing of the substrate due to evolving thermal stresses. This study confirms that hydrodynamic sputtering remains a valid mechanism for droplet expulsion on the nanoscale, while irradiation induced stress fields represent limit laser processing of nanostructured materials. Ultimately, our results allow for improved safety during laser ablation in manufacturing and medical applications.« less

Low Mach number fluctuating hydrodynamics for electrolytes

DOE PAGES

Péraud, Jean-Philippe; Nonaka, Andy; Chaudhri, Anuj; ...

2016-11-18

Here, we formulate and study computationally the low Mach number fluctuating hydrodynamic equations for electrolyte solutions. We are also interested in studying transport in mixtures of charged species at the mesoscale, down to scales below the Debye length, where thermal fluctuations have a significant impact on the dynamics. Continuing our previous work on fluctuating hydrodynamics of multicomponent mixtures of incompressible isothermal miscible liquids (A. Donev, et al., Physics of Fluids, 27, 3, 2015), we now include the effect of charged species using a quasielectrostatic approximation. Localized charges create an electric field, which in turn provides additional forcing in the massmore » and momentum equations. Our low Mach number formulation eliminates sound waves from the fully compressible formulation and leads to a more computationally efficient quasi-incompressible formulation. Furthermore, we demonstrate our ability to model saltwater (NaCl) solutions in both equilibrium and nonequilibrium settings. We show that our algorithm is second-order in the deterministic setting, and for length scales much greater than the Debye length gives results consistent with an electroneutral/ambipolar approximation. In the stochastic setting, our model captures the predicted dynamics of equilibrium and nonequilibrium fluctuations. We also identify and model an instability that appears when diffusive mixing occurs in the presence of an applied electric field.« less

High speed direct imaging of thin metal film ablation by movie-mode dynamic transmission electron microscopy

NASA Astrophysics Data System (ADS)

Hihath, Sahar; Santala, Melissa K.; Cen, Xi; Campbell, Geoffrey; van Benthem, Klaus

2016-03-01

Obliteration of matter by pulsed laser beams is not only prevalent in science fiction movies, but finds numerous technological applications ranging from additive manufacturing over machining of micro- and nanostructured features to health care. Pulse lengths ranging from femtoseconds to nanoseconds are utilized at varying laser beam energies and pulse lengths, and enable the removal of nanometric volumes of material. While the mechanisms for removal of material by laser irradiation, i.e., laser ablation, are well understood on the micrometer length scale, it was previously impossible to directly observe obliteration processes on smaller scales due to experimental limitations for the combination of nanometer spatial and nanosecond temporal resolution. Here, we report the direct observation of metal thin film ablation from a solid substrate through dynamic transmission electron microscopy. Quantitative analysis reveals liquid-phase dewetting of the thin-film, followed by hydrodynamic sputtering of nano- to submicron sized metal droplets. We discovered unexpected fracturing of the substrate due to evolving thermal stresses. This study confirms that hydrodynamic sputtering remains a valid mechanism for droplet expulsion on the nanoscale, while irradiation induced stress fields represent limit laser processing of nanostructured materials. Our results allow for improved safety during laser ablation in manufacturing and medical applications.

High speed direct imaging of thin metal film ablation by movie-mode dynamic transmission electron microscopy.

PubMed

Hihath, Sahar; Santala, Melissa K; Cen, Xi; Campbell, Geoffrey; van Benthem, Klaus

2016-03-11

Obliteration of matter by pulsed laser beams is not only prevalent in science fiction movies, but finds numerous technological applications ranging from additive manufacturing over machining of micro- and nanostructured features to health care. Pulse lengths ranging from femtoseconds to nanoseconds are utilized at varying laser beam energies and pulse lengths, and enable the removal of nanometric volumes of material. While the mechanisms for removal of material by laser irradiation, i.e., laser ablation, are well understood on the micrometer length scale, it was previously impossible to directly observe obliteration processes on smaller scales due to experimental limitations for the combination of nanometer spatial and nanosecond temporal resolution. Here, we report the direct observation of metal thin film ablation from a solid substrate through dynamic transmission electron microscopy. Quantitative analysis reveals liquid-phase dewetting of the thin-film, followed by hydrodynamic sputtering of nano- to submicron sized metal droplets. We discovered unexpected fracturing of the substrate due to evolving thermal stresses. This study confirms that hydrodynamic sputtering remains a valid mechanism for droplet expulsion on the nanoscale, while irradiation induced stress fields represent limit laser processing of nanostructured materials. Our results allow for improved safety during laser ablation in manufacturing and medical applications.

Gravo-Aeroelastic Scaling for Extreme-Scale Wind Turbines

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

Fingersh, Lee J; Loth, Eric; Kaminski, Meghan

2017-06-09

A scaling methodology is described in the present paper for extreme-scale wind turbines (rated at 10 MW or more) that allow their sub-scale turbines to capture their key blade dynamics and aeroelastic deflections. For extreme-scale turbines, such deflections and dynamics can be substantial and are primarily driven by centrifugal, thrust and gravity forces as well as the net torque. Each of these are in turn a function of various wind conditions, including turbulence levels that cause shear, veer, and gust loads. The 13.2 MW rated SNL100-03 rotor design, having a blade length of 100-meters, is herein scaled to the CART3more » wind turbine at NREL using 25% geometric scaling and blade mass and wind speed scaled by gravo-aeroelastic constraints. In order to mimic the ultralight structure on the advanced concept extreme-scale design the scaling results indicate that the gravo-aeroelastically scaled blades for the CART3 are be three times lighter and 25% longer than the current CART3 blades. A benefit of this scaling approach is that the scaled wind speeds needed for testing are reduced (in this case by a factor of two), allowing testing under extreme gust conditions to be much more easily achieved. Most importantly, this scaling approach can investigate extreme-scale concepts including dynamic behaviors and aeroelastic deflections (including flutter) at an extremely small fraction of the full-scale cost.« less

Winter NH low-frequency variability in a hierarchy of low-order stochastic dynamical models of earth-atmosphere system

NASA Astrophysics Data System (ADS)

Zhao, Nan

2018-02-01

The origin of winter Northern Hemispheric low-frequency variability (hereafter, LFV) is regarded to be related to the coupled earth-atmosphere system characterized by the interaction of the jet stream with mid-latitude mountain ranges. On the other hand, observed LFV usually appears as transitions among multiple planetary-scale flow regimes of Northern Hemisphere like NAO + , AO +, AO - and NAO - . Moreover, the interaction between synoptic-scale eddies and the planetary-scale disturbance is also inevitable in the origin of LFV. These raise a question regarding how to incorporate all these aspects into just one framework to demonstrate (1) a planetary-scale dynamics of interaction of the jet stream with mid-latitude mountain ranges can really produce LFV, (2) such a dynamics can be responsible for the existence of above multiple flow regimes, and (3) the role of interaction with eddy is also clarified. For this purpose, a hierarchy of low-order stochastic dynamical models of the coupled earth-atmosphere system derived empirically from different timescale ranges of indices of Arctic Oscillation (AO), North Atlantic Oscillation (NAO), Pacific/North American (PNA), and length of day (LOD) and related probability density function (PDF) analysis are employed in this study. The results seem to suggest that the origin of LFV cannot be understood completely within the planetary-scale dynamics of the interaction of the jet stream with mid-latitude mountain ranges, because (1) the existence of multiple flow regimes such as NAO+, AO+, AO- and NAO- resulted from processes with timescales much longer than LFV itself, which may have underlying dynamics other than topography-jet stream interaction, and (2) we find LFV seems not necessarily to come directly from the planetary-scale dynamics of the interaction of the jet stream with mid-latitude mountain, although it can produce similar oscillatory behavior. The feedback/forcing of synoptic-scale eddies on the planetary-scale dynamics seems to play a more essential role in its origin.

Continuous Mass Measurement on Conveyor Belt

NASA Astrophysics Data System (ADS)

Tomobe, Yuki; Tasaki, Ryosuke; Yamazaki, Takanori; Ohnishi, Hideo; Kobayashi, Masaaki; Kurosu, Shigeru

The continuous mass measurement of packages on a conveyor belt will become greatly important. In the mass measurement, the sequence of products is generally random. An interesting possibility of raising throughput of the conveyor line without increasing the conveyor belt speed is offered by the use of two or three conveyor belt scales (called a multi-stage conveyor belt scale). The multi-stage conveyor belt scale can be created which will adjust the conveyor belt length to the product length. The conveyor belt scale usually has maximum capacities of less than 80kg and 140cm, and achieves measuring rates of more than 150 packages per minute and more. The output signals from the conveyor belt scale are always contaminated with noises due to vibrations of the conveyor and the product to be measured in motion. In this paper an employed digital filter is of Finite Impulse Response (FIR) type designed under the consideration on the dynamics of the conveyor system. The experimental results on the conveyor belt scale suggest that the filtering algorithms are effective enough to practical applications to some extent.

Emergence of scaling in human-interest dynamics

PubMed Central

Zhao, Zhi-Dan; Yang, Zimo; Zhang, Zike; Zhou, Tao; Huang, Zi-Gang; Lai, Ying-Cheng

2013-01-01

Human behaviors are often driven by human interests. Despite intense recent efforts in exploring the dynamics of human behaviors, little is known about human-interest dynamics, partly due to the extreme difficulty in accessing the human mind from observations. However, the availability of large-scale data, such as those from e-commerce and smart-phone communications, makes it possible to probe into and quantify the dynamics of human interest. Using three prototypical “Big Data” sets, we investigate the scaling behaviors associated with human-interest dynamics. In particular, from the data sets we uncover fat-tailed (possibly power-law) distributions associated with the three basic quantities: (1) the length of continuous interest, (2) the return time of visiting certain interest, and (3) interest ranking and transition. We argue that there are three basic ingredients underlying human-interest dynamics: preferential return to previously visited interests, inertial effect, and exploration of new interests. We develop a biased random-walk model, incorporating the three ingredients, to account for the observed fat-tailed distributions. Our study represents the first attempt to understand the dynamical processes underlying human interest, which has significant applications in science and engineering, commerce, as well as defense, in terms of specific tasks such as recommendation and human-behavior prediction. PMID:24326949

Charged Particles on Surfaces: Coexistence of Dilute Phases and Periodic Structures at Interfaces

NASA Astrophysics Data System (ADS)

Loverde, Sharon M.; Solis, Francisco J.; Olvera de La Cruz, Monica

2007-06-01

We consider a mixture of two immiscible oppositely charged molecules strongly adsorbed to an interface, with a neutral nonselective molecular background. We determine the coexistence between a high density ionic periodic phase and a dilute isotropic ionic phase. We use a strong segregation approach for the periodic phase and determine the one-loop free energy for the dilute phase. Lamellar and hexagonal patterns are calculated for different charge stoichiometries of the mixture. Molecular dynamics simulations exhibit the predicted phase behavior. The periodic length scale of the solid phase is found to scale as ɛ/(lBψ3/2), where ψ is the effective charge density, lB is the Bjerrum length, and ɛ is the cohesive energy.

Finding the Missing Physics: Simulating Polydisperse Polymer Melts

NASA Astrophysics Data System (ADS)

Rorrer, Nichoals; Dorgan, John

2014-03-01

A Monte Carlo algorithm has been developed to model polydisperse polymer melts. For the first time, this enables the specification of a predetermined molecular weight distribution for lattice based simulations. It is demonstrated how to map an arbitrary probability distributions onto a discrete number of chains residing on an fcc lattice. The resulting algorithm is able to simulate a wide variety of behaviors for polydisperse systems including confinement effects, shear flow, and parabolic flow. The dynamic version of the algorithm accurately captures Rouse dynamics for short polymer chains, and reptation-like dynamics for longer chain lengths.1 When polydispersity is introduced, smaller Rouse times and broadened the transition between different scaling regimes are observed. Rouse times also decrease under confinement for both polydisperse and monodisperse systems and chain length dependent migration effects are observed. The steady-state version of the algorithm enables the simulation of flow and when polydisperse systems are subject to parabolic (Poiseulle) flow, a migration phenomenon based on chain length is again present. These and other phenomena highlight the importance of including polydispersity in obtaining physically realistic simulations of polymeric melts. 1. Dorgan, J.R.; Rorrer, N.A.; Maupin, C.M., Macromolecules 2012, 45(21), 8833-8840. Work funded by the Fluid Dynamics program of the National Science Foundation under grant CBET-1067707.

Ditching Tests of a 1/24-Scale Model of the Lockheed XR60-1 Airplane, TED No. NACA 235

NASA Technical Reports Server (NTRS)

Fisher, Lloyd J.; Cederborg, Gibson A.

1948-01-01

The ditching characteristics of the Lockheed XR60-1 airplane were determined by tests of a 1/24-scale dynamic model in calm water at the Langley tank no. 2 monorail. Various landing attitudes, flap settings, speeds, and conditions of damager were investigated. The ditching behavior was evaluated from recordings of decelerations, length of runs, and motions of the model. Scale-strength bottoms and simulated crumpled bottoms were used to reproduce probable damage to the fuselage. It was concluded that the airplane should be ditched at a landing attitude of about 5 deg with flaps full down. At this attitude, the maximum longitudinal deceleration should not exceed 2g and the landing run will be bout three fuselage lengths. Damage to the fuselage will not be excessive and will be greatest near the point of initial contact with the water.

Dynamics of oxygen ordering in YBa2CU3O6+x studied by neutron and high-energy synchrotron x-ray diffiaction.

NASA Astrophysics Data System (ADS)

Frello, T.; Andersen, N. H.; Madsen, J.; Ka¨ll, M.; von Zimmermann, M.; Schmidt, O.; Poulsen, H. F.; Schneider, J. R.; Wolf, Th.

1997-08-01

The dynamics of the ortho-II oxygen structure in a high purity YBa 2Cu 3O 6+ x single crystal with x=0.50 has been studied by neutron and by X-ray diffraction with a photon energy of 100 keV. Our data show that the oxygen order develops on two different time-scales, one of the order of seconds and a much slower of the order of weeks and months. The mechanism dominating the slow time-scale is related to oxygen diffusion, while the fast mechanism may result from a temperature-dependent change in the average oxygen chain length.

World-volume effective theory for higher-dimensional black holes.

PubMed

Emparan, Roberto; Harmark, Troels; Niarchos, Vasilis; Obers, Niels A

2009-05-15

We argue that the main feature behind novel properties of higher-dimensional black holes, compared to four-dimensional ones, is that their horizons can have two characteristic lengths of very different size. We develop a long-distance world-volume effective theory that captures the black hole dynamics at scales much larger than the short scale. In this limit the black hole is regarded as a blackfold: a black brane (possibly boosted locally) whose world volume spans a curved submanifold of the spacetime. This approach reveals black objects with novel horizon geometries and topologies more complex than the black ring, but more generally it provides a new organizing framework for the dynamics of higher-dimensional black holes.

Branching, Chain Scission, and Solution Stability of Worm-Like Micelles

NASA Astrophysics Data System (ADS)

Beaucage, Greg; Vogtt, Karsten; Jiang, Hanqui

As salt is added to a simple micelle solution such as SDS or SLES, the zero shear rate specific viscosity rises rapidly followed by a maximum and decay. The rapid rise in viscosity is associated with formation of elliptical and extended chain worm-like micelles, WLMs. Entanglement of these long chain micelles leads to the viscoelastic behavior we associate with shampoo and body wash. The plateau and drop in viscosity at high salt concentrations is caused by a special type of topological branching where the branch points have no energy penalty to motion along the chain according to Cates theory. These have some similarity to catenane crosslinks. Predictive dynamic theories for WLMs rely on structural details; the diameter, persistence length, contour length, branch length, segment length between branch points, and mesh size. Further, since the contour length and other large scale features are in kinetic equilibrium, with frequent chain breakage and formation, the thermodynamics of these long chain structures are of interest both in terms of chain scission as well as in terms of the stability of the colloidal solution as a whole. Recent structural studies of WLMs using static neutron scattering based on new scattering models will be presented demonstrating that these input parameters for dynamic models of complex topological systems are quantitatively and directly available. In this context it is important to consider a comparison between dynamic features, for instance entanglement, and their static analogs, chain overlap.

Rouse mode analysis of chain relaxation in homopolymer melts

DOE PAGES

Kalathi, Jagannathan T.; Kumar, Sanat K.; Rubinstein, Michael; ...

2014-09-15

We use molecular dynamics simulations of the Kremer–Grest (KG) bead–spring model of polymer chains of length between 10 and 500, and a closely related analogue that allows for chain crossing, to clearly delineate the effects of entanglements on the length-scale-dependent chain relaxation in polymer melts. We analyze the resulting trajectories using the Rouse modes of the chains and find that entanglements strongly affect these modes. The relaxation rates of the chains show two limiting effective monomeric frictions, with the local modes experiencing much lower effective friction than the longer modes. The monomeric relaxation rates of longer modes vary approximately inverselymore » with chain length due to kinetic confinement effects. The time-dependent relaxation of Rouse modes has a stretched exponential character with a minimum of stretching exponent in the vicinity of the entanglement chain length. None of these trends are found in models that allow for chain crossing. As a result, these facts, in combination, argue for the confined motion of chains for time scales between the entanglement time and their ultimate free diffusion.« less

Scalability of the muscular action in a parametric 3D model of the index finger.

PubMed

Sancho-Bru, Joaquín L; Vergara, Margarita; Rodríguez-Cervantes, Pablo-Jesús; Giurintano, David J; Pérez-González, Antonio

2008-01-01

A method for scaling the muscle action is proposed and used to achieve a 3D inverse dynamic model of the human finger with all its components scalable. This method is based on scaling the physiological cross-sectional area (PCSA) in a Hill muscle model. Different anthropometric parameters and maximal grip force data have been measured and their correlations have been analyzed and used for scaling the PCSA of each muscle. A linear relationship between the normalized PCSA and the product of the length and breadth of the hand has been finally used for scaling, with a slope of 0.01315 cm(-2), with the length and breadth of the hand expressed in centimeters. The parametric muscle model has been included in a parametric finger model previously developed by the authors, and it has been validated reproducing the results of an experiment in which subjects from different population groups exerted maximal voluntary forces with their index finger in a controlled posture.

Spatial correlations, clustering and percolation-like transitions in homicide crimes

NASA Astrophysics Data System (ADS)

Alves, L. G. A.; Lenzi, E. K.; Mendes, R. S.; Ribeiro, H. V.

2015-07-01

The spatial dynamics of criminal activities has been recently studied through statistical physics methods; however, models and results have been focusing on local scales (city level) and much less is known about these patterns at larger scales, e.g. at a country level. Here we report on a characterization of the spatial dynamics of the homicide crimes along the Brazilian territory using data from all cities (˜5000) in a period of more than thirty years. Our results show that the spatial correlation function in the per capita homicides decays exponentially with the distance between cities and that the characteristic correlation length displays an acute increasing trend in the latest years. We also investigate the formation of spatial clusters of cities via a percolation-like analysis, where clustering of cities and a phase-transition-like behavior describing the size of the largest cluster as a function of a homicide threshold are observed. This transition-like behavior presents evolutive features characterized by an increasing in the homicide threshold (where the transitions occur) and by a decreasing in the transition magnitudes (length of the jumps in the cluster size). We believe that our work sheds new light on the spatial patterns of criminal activities at large scales, which may contribute for better political decisions and resources allocation as well as opens new possibilities for modeling criminal activities by setting up fundamental empirical patterns at large scales.

Transport regimes spanning magnetization-coupling phase space

NASA Astrophysics Data System (ADS)

Baalrud, Scott D.; Daligault, Jérôme

2017-10-01

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Void collapse under distributed dynamic loading near material interfaces

NASA Astrophysics Data System (ADS)

Shpuntova, Galina; Austin, Joanna

2012-11-01

Collapsing voids cause significant damage in diverse applications from biomedicine to underwater propulsion to explosives. While shock-induced void collapse has been studied extensively, less attention has been devoted to stress wave loading, which will occur instead if there are mechanisms for wave attenuation or if the impact velocity is relatively low. A set of dynamic experiments was carried out in a model experimental setup to investigate the effect of acoustic heterogeneities in the surrounding medium on void collapse. Two tissue-surrogate polymer materials of varying acoustic properties were used to create flowfield geometries involving a boundary and a void. A stress wave, generated by projectile impact, triggered void collapse in the gelatinous polymer medium. When the length scales of features in the flow field were on the same order of magnitude as the stress wave length scale, the presence of the boundary was found to affect the void collapse process relative to collapse in the absence of a boundary. This effect was quantified for a range of geometries and impact conditions using a two-color, single-frame particle image velocimetry technique. Research supported by NSF Award #0954769, ``CAREER: Dynamics and damage of void collapse in biological materials under stress wave loading'' with Prof. Henning Winter as Program Manager.

Dynamics in entangled polyethylene melts using coarse-grained models

NASA Astrophysics Data System (ADS)

Peters, Brandon L.; Grest, Gary S.; Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion on multiple length scales. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using polyethylene (PE) as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion (iBi) with 2-6 methyl groups per CG bead from all fully atomistic melt simulations for short chains. While the iBi methods produces non-bonded potentials which give excellent agreement for the atomistic and CG pair correlation functions, the pressure P = 100-500MPa for the CG model. Correcting for potential so P 0 leads to non-bonded models with slightly smaller effective diameter and much deeper minimum. However, both the pressure and non-pressure corrected CG models give similar results for mean squared displacement (MSD) and the stress auto correlation function G(t) for PE melts above the melting point. The time rescaling factor between CG and atomistic models is found to be nearly the same for both CG models. Transferability of potential for different temperatures was tested by comparing the MSD and G(t) for potentials generated at different temperatures.

Derivation of a hydrodynamic theory for mesoscale dynamics in microswimmer suspensions

NASA Astrophysics Data System (ADS)

Reinken, Henning; Klapp, Sabine H. L.; Bär, Markus; Heidenreich, Sebastian

2018-02-01

In this paper, we systematically derive a fourth-order continuum theory capable of reproducing mesoscale turbulence in a three-dimensional suspension of microswimmers. We start from overdamped Langevin equations for a generic microscopic model (pushers or pullers), which include hydrodynamic interactions on both small length scales (polar alignment of neighboring swimmers) and large length scales, where the solvent flow interacts with the order parameter field. The flow field is determined via the Stokes equation supplemented by an ansatz for the stress tensor. In addition to hydrodynamic interactions, we allow for nematic pair interactions stemming from excluded-volume effects. The results here substantially extend and generalize earlier findings [S. Heidenreich et al., Phys. Rev. E 94, 020601 (2016), 10.1103/PhysRevE.94.020601], in which we derived a two-dimensional hydrodynamic theory. From the corresponding mean-field Fokker-Planck equation combined with a self-consistent closure scheme, we derive nonlinear field equations for the polar and the nematic order parameter, involving gradient terms of up to fourth order. We find that the effective microswimmer dynamics depends on the coupling between solvent flow and orientational order. For very weak coupling corresponding to a high viscosity of the suspension, the dynamics of mesoscale turbulence can be described by a simplified model containing only an effective microswimmer velocity.

Solution-Phase Conformation and Dynamics of Conjugated Isoindigo-Based Donor–Acceptor Polymer Single Chains

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

Lee, Franklin L.; Farimani, Amir Barati; Gu, Kevin L.

Conjugated polymers are the key material in thin-film organic optoelectronic devices due to the versatility of these molecules combined with their semiconducting properties. A molecular-scale understanding of conjugated polymers is important to the optimization of the thin-film morphology. We examine the solution-phase behavior of conjugated isoindigo-based donor–acceptor polymer single chains of various chain lengths using atomistic molecular dynamics simulations. Our simulations elucidate the transition from a rod-like to a coil-like conformation from an analysis of normal modes and persistence length. In addition, we find another transition based on the solvent environment, contrasting the coil-like conformation in a good solvent withmore » a globule-like conformation in a poor solvent. Altogether, our results provide valuable insights into the transition between conformational regimes for conjugated polymers as a function of both the chain length and the solvent environment, which will help to accurately parametrize higher level models.« less

Solution-Phase Conformation and Dynamics of Conjugated Isoindigo-Based Donor–Acceptor Polymer Single Chains

DOE PAGES

Lee, Franklin L.; Farimani, Amir Barati; Gu, Kevin L.; ...

2017-10-25

Conjugated polymers are the key material in thin-film organic optoelectronic devices due to the versatility of these molecules combined with their semiconducting properties. A molecular-scale understanding of conjugated polymers is important to the optimization of the thin-film morphology. We examine the solution-phase behavior of conjugated isoindigo-based donor–acceptor polymer single chains of various chain lengths using atomistic molecular dynamics simulations. Our simulations elucidate the transition from a rod-like to a coil-like conformation from an analysis of normal modes and persistence length. In addition, we find another transition based on the solvent environment, contrasting the coil-like conformation in a good solvent withmore » a globule-like conformation in a poor solvent. Altogether, our results provide valuable insights into the transition between conformational regimes for conjugated polymers as a function of both the chain length and the solvent environment, which will help to accurately parametrize higher level models.« less

Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study.

PubMed

Jiang, Xi Zhuo; Feng, Muye; Ventikos, Yiannis; Luo, Kai H

2018-04-10

Flow patterns on surfaces grafted with complex structures play a pivotal role in many engineering and biomedical applications. In this research, large-scale molecular dynamics (MD) simulations are conducted to study the flow over complex surface structures of an endothelial glycocalyx layer. A detailed structure of glycocalyx has been adopted and the flow/glycocalyx system comprises about 5,800,000 atoms. Four cases involving varying external forces and modified glycocalyx configurations are constructed to reveal intricate fluid behaviour. Flow profiles including temporal evolutions and spatial distributions of velocity are illustrated. Moreover, streamline length and vorticity distributions under the four scenarios are compared and discussed to elucidate the effects of external forces and glycocalyx configurations on flow patterns. Results show that sugar chain configurations affect streamline length distributions but their impact on vorticity distributions is statistically insignificant, whilst the influence of the external forces on both streamline length and vorticity distributions are trivial. Finally, a regime diagram for flow over complex surface structures is proposed to categorise flow patterns.

On the physically based modeling of surface tension and moving contact lines with dynamic contact angles on the continuum scale

NASA Astrophysics Data System (ADS)

Huber, M.; Keller, F.; Säckel, W.; Hirschler, M.; Kunz, P.; Hassanizadeh, S. M.; Nieken, U.

2016-04-01

The description of wetting phenomena is a challenging problem on every considerable length-scale. The behavior of interfaces and contact lines on the continuum scale is caused by intermolecular interactions like the Van der Waals forces. Therefore, to describe surface tension and the resulting dynamics of interfaces and contact lines on the continuum scale, appropriate formulations must be developed. While the Continuum Surface Force (CSF) model is well-engineered for the description of interfaces, there is still a lack of treatment of contact lines, which are defined by the intersection of an ending fluid interface and a solid boundary surface. In our approach we use a balance equation for the contact line and extend the Navier-Stokes equations in analogy to the extension of a two-phase interface in the CSF model. Since this model depicts a physically motivated approach on the continuum scale, no fitting parameters are introduced and the deterministic description leads to a dynamical evolution of the system. As verification of our theory, we show a Smoothed Particle Hydrodynamics (SPH) model and simulate the evolution of droplet shapes and their corresponding contact angles.

Microscopic theory of topologically entangled fluids of rigid macromolecules

NASA Astrophysics Data System (ADS)

Sussman, Daniel M.; Schweizer, Kenneth S.

2011-06-01

We present a first-principles theory for the slow dynamics of a fluid of entangling rigid crosses of zero excluded volume based on a generalization of the dynamic mean-field approach of Szamel for infinitely thin nonrotating rods. The latter theory exactly includes topological constraints at the two-body collision level and self-consistently renormalizes an effective diffusion tensor to account for many-body effects. Remarkably, it predicts scaling laws consistent with the phenomenological reptation-tube predictions of Doi and Edwards for the long-time diffusion and the localization length in the heavily entangled limit. We generalize this approach to a different macromolecular architecture, infinitely thin three-dimensional crosses, and also extend the range of densities over which a dynamic localization length can be calculated for rods. Ideal gases of nonrotating crosses have recently received attention in computer simulations and are relevant as a simple model of both a strong-glass former and entangling star-branched polymers. Comparisons of our theory with these simulations reveal reasonable agreement for the magnitude and reduced density dependence of the localization length and also the self-diffusion constant if the consequences of local density fluctuations are taken into account.

Scaling law analysis of paraffin thin films on different surfaces

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

Dotto, M. E. R.; Camargo, S. S. Jr.

2010-01-15

The dynamics of paraffin deposit formation on different surfaces was analyzed based on scaling laws. Carbon-based films were deposited onto silicon (Si) and stainless steel substrates from methane (CH{sub 4}) gas using radio frequency plasma enhanced chemical vapor deposition. The different substrates were characterized with respect to their surface energy by contact angle measurements, surface roughness, and morphology. Paraffin thin films were obtained by the casting technique and were subsequently characterized by an atomic force microscope in noncontact mode. The results indicate that the morphology of paraffin deposits is strongly influenced by substrates used. Scaling laws analysis for coated substratesmore » present two distinct dynamics: a local roughness exponent ({alpha}{sub local}) associated to short-range surface correlations and a global roughness exponent ({alpha}{sub global}) associated to long-range surface correlations. The local dynamics is described by the Wolf-Villain model, and a global dynamics is described by the Kardar-Parisi-Zhang model. A local correlation length (L{sub local}) defines the transition between the local and global dynamics with L{sub local} approximately 700 nm in accordance with the spacing of planes measured from atomic force micrographs. For uncoated substrates, the growth dynamics is related to Edwards-Wilkinson model.« less

On the advective Cahn-Hilliard Equation

NASA Astrophysics Data System (ADS)

O'Naraigh, Lennon; Thiffeault, Jean-Luc

2006-11-01

The advective Cahn-Hilliard equation describes the chef's problem of stirring olive oil and soy sauce. An efficient way of doing this is to choose a chaotic mixing protocol. Intuition suggests that bubbles of oil and soy will form on a certain scale, and previous studies of Cahn-Hilliard dynamics indicate the presence of one dominant length scale. See, for example, Berthier et al., 2001. The Cahn-Hilliard demixing mechanism however, contains a hyperdiffusion term and in this study we show how, by stirring the mixture at sufficiently large amplitude, we may excite the diffusion and overwhelm the demixing to create a homogeneous liquid. At intermediate amplitudes we see regions with oil and soy bubbles, and regions with hyperdiffusive filaments, implying that the problem in fact possesses two length scales. In this state, the system is in dynamical equilibrium and this is surprising, given that the homogenous state is unstable in the unstirred case. We compare our results with the case for a variable mobility, in which coarsening (growth of bubble size) is dominated by interfacial, rather than bulk, effects. The no-flow equivalent of this situation was considered by Zhu et al. (1999). We discuss the possibility that these results point in fact to the real-world limitations of the binary fluid model.

Influence of 2D electrostatic effects on the high-frequency noise behavior of sub-100-nm scaled MOSFETs

NASA Astrophysics Data System (ADS)

Rengel, Raul; Pardo, Daniel; Martin, Maria J.

2004-05-01

In this work, we have performed an investigation of the consequences of dowscaling the bulk MOSFET beyond the 100 nm range by means of a particle-based Monte Carlo simulator. Taking a 250 nm gate-length ideal structure as the starting point, the constant field scaling rules (also known as "classical" scaling) are considered and the high-frequency dynamic and noise performance of transistors with 130 nm, 90 nm and 60 nm gate-lengths are studied in depth. The analysis of internal quantities such as electric fields, velocity and energy of carriers or conduction band profiles shows the increasing importance of electrostatic two-dimensional effects due to the proximity of source and drain regions even when the most ideal bias conditions are imposed. As a consequence, a loss of the transistor action for the smallest MOSFET and the degradation of the most important high-frequency figures of merit is observed. Whereas the comparative values of intrinsic noise sources (SID, SIG) are improved when reducing the dimensions and the bias voltages, the poor dynamic performance yields an overall worse noise behaviour than expected (especially for Rn and Gass), limiting at the same time the useful bias ranges and conditions for a proper low-noise configuration.

Polymeric assembly of gluten proteins in an aqueous ethanol solvent.

PubMed

Dahesh, Mohsen; Banc, Amélie; Duri, Agnès; Morel, Marie-Hélène; Ramos, Laurence

2014-09-25

The supramolecular organization of wheat gluten proteins is largely unknown due to the intrinsic complexity of this family of proteins and their insolubility in water. We fractionate gluten in a water/ethanol mixture (50/50 v/v) and obtain a protein extract which is depleted in gliadin, the monomeric part of wheat gluten proteins, and enriched in glutenin, the polymeric part of wheat gluten proteins. We investigate the structure of the proteins in the solvent used for extraction over a wide range of concentration, by combining X-ray scattering and multiangle static and dynamic light scattering. Our data show that, in the ethanol/water mixture, the proteins display features characteristic of flexible polymer chains in a good solvent. In the dilute regime, the proteins form very loose structures of characteristic size 150 nm, with an internal dynamics which is quantitatively similar to that of branched polymer coils. In more concentrated regimes, data highlight a hierarchical structure with one characteristic length scale of the order of a few nm, which displays the scaling with concentration expected for a semidilute polymer in good solvent, and a fractal arrangement at a much larger length scale. This structure is strikingly similar to that of polymeric gels, thus providing some factual knowledge to rationalize the viscoelastic properties of wheat gluten proteins and their assemblies.

Fractal geometry in an expanding, one-dimensional, Newtonian universe.

PubMed

Miller, Bruce N; Rouet, Jean-Louis; Le Guirriec, Emmanuel

2007-09-01

Observations of galaxies over large distances reveal the possibility of a fractal distribution of their positions. The source of fractal behavior is the lack of a length scale in the two body gravitational interaction. However, even with new, larger, sample sizes from recent surveys, it is difficult to extract information concerning fractal properties with confidence. Similarly, three-dimensional N-body simulations with a billion particles only provide a thousand particles per dimension, far too small for accurate conclusions. With one-dimensional models these limitations can be overcome by carrying out simulations with on the order of a quarter of a million particles without compromising the computation of the gravitational force. Here the multifractal properties of two of these models that incorporate different features of the dynamical equations governing the evolution of a matter dominated universe are compared. For each model at least two scaling regions are identified. By employing criteria from dynamical systems theory it is shown that only one of them can be geometrically significant. The results share important similarities with galaxy observations, such as hierarchical clustering and apparent bifractal geometry. They also provide insights concerning possible constraints on length and time scales for fractal structure. They clearly demonstrate that fractal geometry evolves in the mu (position, velocity) space. The observed patterns are simply a shadow (projection) of higher-dimensional structure.

Forward and back diffusion through argillaceous formations

NASA Astrophysics Data System (ADS)

Yang, Minjune; Annable, Michael D.; Jawitz, James W.

2017-05-01

The exchange of solutes between aquifers and lower-permeability argillaceous formations is of considerable interest for solute and contaminant fate and transport. We present a synthesis of analytical solutions for solute diffusion between aquifers and single aquitard systems, validated in well-controlled experiments, and applied to several data sets from laboratory and field-scale problems with diffusion time and length scales ranging from 10-2 to 108 years and 10-2 to 102 m. One-dimensional diffusion models were applied using the method of images to consider the general cases of a finite aquitard bounded by two aquifers at the top and bottom, or a semiinfinite aquitard bounded by an aquifer. The simpler semiinfinite equations are appropriate for all domains with dimensionless relative diffusion length, ZD < 0.7. At dimensionless length scales above this threshold, application of semiinfinite equations to aquitards of finite thickness leads to increasing errors and solutions based on the method of images are required. Measured resident solute concentration profiles in aquitards and flux-averaged solute concentrations in surrounding aquifers were accurately modeled by appropriately accounting for generalized dynamic aquifer-aquitard boundary conditions, including concentration gradient reversals. Dimensionless diffusion length scales were used to illustrate the transferability of these relatively simple models to physical systems with dimensions that spanned 10 orders of magnitude. The results of this study offer guidance on the application of a simplified analytical approach to environmentally important layered problems with one or two diffusion interfaces.

Effect of the cosmological constant on halo size

NASA Astrophysics Data System (ADS)

Kulchoakrungsun, Ekapob; Lam, Adrian; Lowe, David A.

2018-04-01

In this work, we consider the effect of the cosmological constant on galactic halo size. As a model, we study the general relativistic derivation of orbits in the Schwarzschild-de Sitter metric. We find that there exists a length scale rΛ corresponding to a maximum size of a circular orbit of a test mass in a gravitationally bound system, which is the geometric mean of the cosmological horizon size squared and the Schwarzschild radius. This agrees well with the size of a galactic halo when the effects of dark matter are included. The size of larger structures such as galactic clusters and superclusters are also well-approximated by this scale. This model provides a simplified approach to computing the size of such structures without the usual detailed dynamical models. Some of the more detailed approaches that appear in the literature are reviewed, and we find the length scales agree to within a factor of order one. Finally, we note the length scale associated with the effects of MOND or Verlinde’s emergent gravity, which offer explanations of the flattening of galaxy rotation curves without invoking dark matter, may be expressed as the geometric mean of the cosmological horizon size and the Schwarzschild radius, which is typically 100 times smaller than rΛ.

Wormlike Chain Theory and Bending of Short DNA

NASA Astrophysics Data System (ADS)

Mazur, Alexey K.

2007-05-01

The probability distributions for bending angles in double helical DNA obtained in all-atom molecular dynamics simulations are compared with theoretical predictions. The computed distributions remarkably agree with the wormlike chain theory and qualitatively differ from predictions of the subelastic chain model. The computed data exhibit only small anomalies in the apparent flexibility of short DNA and cannot account for the recently reported AFM data. It is possible that the current atomistic DNA models miss some essential mechanisms of DNA bending on intermediate length scales. Analysis of bent DNA structures reveal, however, that the bending motion is structurally heterogeneous and directionally anisotropic on the length scales where the experimental anomalies were detected. These effects are essential for interpretation of the experimental data and they also can be responsible for the apparent discrepancy.

Rubber and gel origami: visco- and poro-elastic behavior of folded structures

NASA Astrophysics Data System (ADS)

Evans, Arthur; Bende, Nakul; Na, Junhee; Hayward, Ryan; Santangelo, Christian

2014-11-01

The Japanese art of origami is rapidly becoming a platform for material design, as researchers develop systematic methods to exploit the purely geometric rules that allow paper to folded without stretching. Since any thin sheet couples mechanics strongly to geometry, origami provides a natural template for generating length-scale independent structures from a variety of different materials. In this talk I discuss some of the implications of using polymeric sheets and shells over many length scales to create folded materials with tunable shapes and properties. These implications include visco-elastic snap-through transitions and poro-elastically driven micro origami. In each case, mechanical response, dynamics, and reversible folding is tuned through a combination of geometry and constitutive properties, demonstrating the efficacy of using origami principles for designing functional materials.

Discrimination of Single Base Pair Differences Among Individual DNA Molecules Using a Nanopore

NASA Technical Reports Server (NTRS)

Vercoutere, Wenonah; DeGuzman, Veronica

2003-01-01

The protein toxin alpha-hemolysin form nanometer scale channels across lipid membranes. Our lab uses a single channel in an artificial lipid bilayer in a patch clamp device to capture and examine individual DNA molecules. This nanopore detector used with a support vector machine (SVM) can analyze DNA hairpin molecules on the millisecond time scale. We distinguish duplex stem length, base pair mismatches, loop length, and single base pair differences. The residual current fluxes also reveal structural molecular dynamics elements. DNA end-fraying (terminal base pair dissociation) can be observed as near full blockades, or spikes, in current. This technique can be used to investigate other biological processes dependent on DNA end-fraying, such as the processing of HIV DNA by HIV integrase.

Observations of Hall Reconnection Physics Far Downstream of the X Line.

PubMed

Mistry, R; Eastwood, J P; Haggerty, C C; Shay, M A; Phan, T D; Hietala, H; Cassak, P A

2016-10-28

Observations made using the Wind spacecraft of Hall magnetic fields in solar wind reconnection exhausts are presented. These observations are consistent with the generation of Hall fields by a narrow ion inertial scale current layer near the separatrix, which is confirmed with an appropriately scaled particle-in-cell simulation that shows excellent agreement with observations. The Hall fields are observed thousands of ion inertial lengths downstream from the reconnection X line, indicating that narrow regions of kinetic dynamics can persist extremely far downstream.

Instability of confined water films between elastic surfaces.

PubMed

de Beer, Sissi; 't Mannetje, Dieter; Zantema, Sietske; Mugele, Frieder

2010-03-02

We investigated the dynamics of nanometer thin water films at controlled ambient humidity adsorbed onto two atomically smooth mica sheets upon rapidly bringing the surfaces into contact. Using a surface forces apparatus (SFA) in imaging mode, we found that the water films break up into a distribution of drops with a typical thickness of a few nanometers and a characteristic lateral size and spacing of several micrometers. Whereas the characteristic length is found to be independent of the ambient humidity, the characteristic time of the breakup decreases from approximately 1 to 0.01 s with increasing humidity. The existence of characteristic length and time scales shows that this breakup is controlled by an instability rather than a conventional nucleation and growth mechanism for SFA experiments. These findings cannot be explained by a dispersion-driven instability mechanism. In contrast, a model involving the elastic energies for the deformation of both the mica sheets and the underlying glue layer correctly reproduces the scaling of the characteristic length and time with humidity.

A spatial picture of the synthetic large-scale motion from dynamic roughness

NASA Astrophysics Data System (ADS)

Huynh, David; McKeon, Beverley

2017-11-01

Jacobi and McKeon (2011) set up a dynamic roughness apparatus to excite a synthetic, travelling wave-like disturbance in a wind tunnel, boundary layer study. In the present work, this dynamic roughness has been adapted for a flat-plate, turbulent boundary layer experiment in a water tunnel. A key advantage of operating in water as opposed to air is the longer flow timescales. This makes accessible higher non-dimensional actuation frequencies and correspondingly shorter synthetic length scales, and is thus more amenable to particle image velocimetry. As a result, this experiment provides a novel spatial picture of the synthetic mode, the coupled small scales, and their streamwise development. It is demonstrated that varying the roughness actuation frequency allows for significant tuning of the streamwise wavelength of the synthetic mode, with a range of 3 δ-13 δ being achieved. Employing a phase-locked decomposition, spatial snapshots are constructed of the synthetic large scale and used to analyze its streamwise behavior. Direct spatial filtering is used to separate the synthetic large scale and the related small scales, and the results are compared to those obtained by temporal filtering that invokes Taylor's hypothesis. The support of AFOSR (Grant # FA9550-16-1-0361) is gratefully acknowledged.

Length-dependent mechanical properties of gold nanowires

NASA Astrophysics Data System (ADS)

Han, Jing; Fang, Liang; Sun, Jiapeng; Han, Ying; Sun, Kun

2012-12-01

The well-known "size effect" is not only related to the diameter but also to the length of the small volume materials. It is unfortunate that the length effect on the mechanical behavior of nanowires is rarely explored in contrast to the intensive studies of the diameter effect. The present paper pays attention to the length-dependent mechanical properties of <111>-oriented single crystal gold nanowires employing the large-scale molecular dynamics simulation. It is discovered that the ultrashort Au nanowires exhibit a new deformation and failure regime-high elongation and high strength. The constrained dislocation nucleation and transient dislocation slipping are observed as the dominant mechanism for such unique combination of high strength and high elongation. A mechanical model based on image force theory is developed to provide an insight to dislocation nucleation and capture the yield strength and nucleation site of first partial dislocation indicated by simulation results. Increasing the length of the nanowires, the ductile-to-brittle transition is confirmed. And the new explanation is suggested in the predict model of this transition. Inspired by the superior properties, a new approach to strengthen and toughen nanowires-hard/soft/hard sandwich structured nanowires is suggested. A preliminary evidence from the molecular dynamics simulation corroborates the present opinion.

Dynamics of Poly(methyl methacrylate) and Polystyrene Thin Films on Hydrophobic and Hydrophilic Surfaces

NASA Astrophysics Data System (ADS)

Tsige, Mesfin

While an extensive literature dealing with the structure and dynamics of polymers at surfaces and interfaces exist, there has been a paucity of information regarding the length scale of the influence of the surface on polymer mobility and its dependence on polymer-surface interaction. To address this issue, we have investigated using molecular dynamics simulations the dynamics of PMMA and PS films of similar system sizes on two different surfaces as a function of film thickness, polymer molecular weight, and temperature. The dynamics of the polymer chains in the film on two different surfaces will be discussed in the context of a three-layer model. This work was supported by NSF Grant DMR1410290.

Propagating stress-pulses and wiggling transition revealed in string dynamics

NASA Astrophysics Data System (ADS)

Yao, Zhenwei

2018-02-01

Understanding string dynamics yields insights into the intricate dynamic behaviors of various filamentary thin structures in nature and industry covering multiple length scales. In this work, we investigate the planar dynamics of a flexible string where one end is free and the other end is subject to transverse and longitudinal motions. Under transverse harmonic motion, we reveal the propagating pulse structure in the stress profile over the string, and analyze its role in bringing the system into a chaotic state. For a string where one end is under longitudinal uniform acceleration, we identify the wiggling transition, derive the analytical wiggling solution from the string equations, and present the phase diagram.

The dynamics of magnetic flux rings

NASA Technical Reports Server (NTRS)

Deluca, E. E.; Fisher, G. H.; Patten, B. M.

1993-01-01

The evolution of magnetic fields in the presence of turbulent convection is examined using results of numerical simulations of closed magnetic flux tubes embedded in a steady 'ABC' flow field, which approximate some of the important characteristics of a turbulent convecting flow field. Three different evolutionary scenarios were found: expansion to a steady deformed ring; collapse to a compact fat flux ring, separated from the expansion type of behavior by a critical length scale; and, occasionally, evolution toward an advecting, oscillatory state. The work suggests that small-scale flows will not have a strong effect on large-scale, strong fields.

Grid-Independent Large-Eddy Simulation in Turbulent Channel Flow using Three-Dimensional Explicit Filtering

NASA Technical Reports Server (NTRS)

Gullbrand, Jessica

2003-01-01

In this paper, turbulence-closure models are evaluated using the 'true' LES approach in turbulent channel flow. The study is an extension of the work presented by Gullbrand (2001), where fourth-order commutative filter functions are applied in three dimensions in a fourth-order finite-difference code. The true LES solution is the grid-independent solution to the filtered governing equations. The solution is obtained by keeping the filter width constant while the computational grid is refined. As the grid is refined, the solution converges towards the true LES solution. The true LES solution will depend on the filter width used, but will be independent of the grid resolution. In traditional LES, because the filter is implicit and directly connected to the grid spacing, the solution converges towards a direct numerical simulation (DNS) as the grid is refined, and not towards the solution of the filtered Navier-Stokes equations. The effect of turbulence-closure models is therefore difficult to determine in traditional LES because, as the grid is refined, more turbulence length scales are resolved and less influence from the models is expected. In contrast, in the true LES formulation, the explicit filter eliminates all scales that are smaller than the filter cutoff, regardless of the grid resolution. This ensures that the resolved length-scales do not vary as the grid resolution is changed. In true LES, the cell size must be smaller than or equal to the cutoff length scale of the filter function. The turbulence-closure models investigated are the dynamic Smagorinsky model (DSM), the dynamic mixed model (DMM), and the dynamic reconstruction model (DRM). These turbulence models were previously studied using two-dimensional explicit filtering in turbulent channel flow by Gullbrand & Chow (2002). The DSM by Germano et al. (1991) is used as the USFS model in all the simulations. This enables evaluation of different reconstruction models for the RSFS stresses. The DMM consists of the scale-similarity model (SSM) by Bardina et al. (1983), which is an RSFS model, in linear combination with the DSM. In the DRM, the RSFS stresses are modeled by using an estimate of the unfiltered velocity in the unclosed term, while the USFS stresses are modeled by the DSM. The DSM and the DMM are two commonly used turbulence-closure models, while the DRM is a more recent model.

Myosin II Controls Junction Fluctuations to Guide Epithelial Tissue Ordering.

PubMed

Curran, Scott; Strandkvist, Charlotte; Bathmann, Jasper; de Gennes, Marc; Kabla, Alexandre; Salbreux, Guillaume; Baum, Buzz

2017-11-20

Under conditions of homeostasis, dynamic changes in the length of individual adherens junctions (AJs) provide epithelia with the fluidity required to maintain tissue integrity in the face of intrinsic and extrinsic forces. While the contribution of AJ remodeling to developmental morphogenesis has been intensively studied, less is known about AJ dynamics in other circumstances. Here, we study AJ dynamics in an epithelium that undergoes a gradual increase in packing order, without concomitant large-scale changes in tissue size or shape. We find that neighbor exchange events are driven by stochastic fluctuations in junction length, regulated in part by junctional actomyosin. In this context, the developmental increase of isotropic junctional actomyosin reduces the rate of neighbor exchange, contributing to tissue order. We propose a model in which the local variance in tension between junctions determines whether actomyosin-based forces will inhibit or drive the topological transitions that either refine or deform a tissue. Copyright © 2017. Published by Elsevier Inc.

Renormalization Analysis of a Composite Ultrasonic Transducer with a Fractal Architecture

NASA Astrophysics Data System (ADS)

Algehyne, Ebrahem A.; Mulholland, Anthony J.

To ensure the safe operation of many safety critical structures such as nuclear plants, aircraft and oil pipelines, non-destructive imaging is employed using piezoelectric ultrasonic transducers. These sensors typically operate at a single frequency due to the restrictions imposed on their resonant behavior by the use of a single length scale in the design. To allow these transducers to transmit and receive more complex signals it would seem logical to use a range of length scales in the design so that a wide range of resonating frequencies will result. In this paper, we derive a mathematical model to predict the dynamics of an ultrasound transducer that achieves this range of length scales by adopting a fractal architecture. In fact, the device is modeled as a graph where the nodes represent segments of the piezoelectric and polymer materials. The electrical and mechanical fields that are contained within this graph are then expressed in terms of a finite element basis. The structure of the resulting discretized equations yields to a renormalization methodology which is used to derive expressions for the non-dimensionalized electrical impedance and the transmission and reception sensitivities. A comparison with a standard design shows some benefits of these fractal designs.

Exact results for quench dynamics and defect production in a two-dimensional model.

PubMed

Sengupta, K; Sen, Diptiman; Mondal, Shreyoshi

2008-02-22

We show that for a d-dimensional model in which a quench with a rate tau(-1) takes the system across a (d-m)-dimensional critical surface, the defect density scales as n approximately 1/tau(mnu/(znu+1)), where nu and z are the correlation length and dynamical critical exponents characterizing the critical surface. We explicitly demonstrate that the Kitaev model provides an example of such a scaling with d = 2 and m = nu = z = 1. We also provide the first example of an exact calculation of some multispin correlation functions for a two-dimensional model that can be used to determine the correlation between the defects. We suggest possible experiments to test our theory.

Space and time renormalization in phase transition dynamics

DOE PAGES

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

2016-02-18

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

Inverse and Direct Energy Cascades in Three-Dimensional Magnetohydrodynamic Turbulence at Low Magnetic Reynolds Number

NASA Astrophysics Data System (ADS)

Baker, Nathaniel T.; Pothérat, Alban; Davoust, Laurent; Debray, François

2018-06-01

This experimental study analyzes the relationship between the dimensionality of turbulence and the upscale or downscale nature of its energy transfers. We do so by forcing low-R m magnetohydrodynamic turbulence in a confined channel, while precisely controlling its dimensionality by means of an externally applied magnetic field. We first identify a specific length scale l^⊥ c that separates smaller 3D structures from larger quasi-2D ones. We then show that an inverse energy cascade of horizontal kinetic energy along horizontal scales is always observable at large scales, and that it extends well into the region of 3D structures. At the same time, a direct energy cascade confined to the smallest and strongly 3D scales is observed. These dynamics therefore appear not to be simply determined by the dimensionality of individual scales, nor by the forcing scale, unlike in other studies. In fact, our findings suggest that the relationship between kinematics and dynamics is not universal and may strongly depend on the forcing and dissipating mechanisms at play.

Mesoscale magnetism

DOE PAGES

Hoffmann, Axel; Schultheiß, Helmut

2014-12-17

Magnetic interactions give rise to a surprising amount of complexity due to the fact that both static and dynamic magnetic properties are governed by competing short-range exchange interactions and long-range dipolar coupling. Even though the underlying dynamical equations are well established, the connection of magnetization dynamics to other degrees of freedom, such as optical excitations, charge and heat flow, or mechanical motion, make magnetism a mesoscale research problem that is still wide open for exploration. Synthesizing magnetic materials and heterostructures with tailored properties will allow to take advantage of magnetic interactions spanning many length-scales, which can be probed with advancedmore » spectroscopy and microscopy and modeled with multi-scale simulations. Finally, this paper highlights some of the current basic research topics in mesoscale magnetism, which beyond their fundamental science impact are also expected to influence applications ranging from information technologies to magnetism based energy conversion.« less

Towards the computation of time-periodic inertial range dynamics

NASA Astrophysics Data System (ADS)

van Veen, L.; Vela-Martín, A.; Kawahara, G.

2018-04-01

We explore the possibility of computing simple invariant solutions, like travelling waves or periodic orbits, in Large Eddy Simulation (LES) on a periodic domain with constant external forcing. The absence of material boundaries and the simple forcing mechanism make this system a comparatively simple target for the study of turbulent dynamics through invariant solutions. We show, that in spite of the application of eddy viscosity the computations are still rather challenging and must be performed on GPU cards rather than conventional coupled CPUs. We investigate the onset of turbulence in this system by means of bifurcation analysis, and present a long-period, large-amplitude unstable periodic orbit that is filtered from a turbulent time series. Although this orbit is computed on a coarse grid, with only a small separation between the integral scale and the LES filter length, the periodic dynamics seem to capture a regeneration process of the large-scale vortices.

Critical Fluctuations in Cortical Models Near Instability

PubMed Central

Aburn, Matthew J.; Holmes, C. A.; Roberts, James A.; Boonstra, Tjeerd W.; Breakspear, Michael

2012-01-01

Computational studies often proceed from the premise that cortical dynamics operate in a linearly stable domain, where fluctuations dissipate quickly and show only short memory. Studies of human electroencephalography (EEG), however, have shown significant autocorrelation at time lags on the scale of minutes, indicating the need to consider regimes where non-linearities influence the dynamics. Statistical properties such as increased autocorrelation length, increased variance, power law scaling, and bistable switching have been suggested as generic indicators of the approach to bifurcation in non-linear dynamical systems. We study temporal fluctuations in a widely-employed computational model (the Jansen–Rit model) of cortical activity, examining the statistical signatures that accompany bifurcations. Approaching supercritical Hopf bifurcations through tuning of the background excitatory input, we find a dramatic increase in the autocorrelation length that depends sensitively on the direction in phase space of the input fluctuations and hence on which neuronal subpopulation is stochastically perturbed. Similar dependence on the input direction is found in the distribution of fluctuation size and duration, which show power law scaling that extends over four orders of magnitude at the Hopf bifurcation. We conjecture that the alignment in phase space between the input noise vector and the center manifold of the Hopf bifurcation is directly linked to these changes. These results are consistent with the possibility of statistical indicators of linear instability being detectable in real EEG time series. However, even in a simple cortical model, we find that these indicators may not necessarily be visible even when bifurcations are present because their expression can depend sensitively on the neuronal pathway of incoming fluctuations. PMID:22952464

Studies of the relationship between environmental forcing and the structure and dynamics of tornado-like vortices

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

Nolan, David S.; Almgren, Ann S.; Bell, John B.

Axisymmetric numerical simulations continue to provide insight into how the structure, dynamics, and maximum wind speeds of tornadoes, and other convectively-maintained vortices, are influenced by the surrounding environment. This work is continued with a new numerical model of axisymmetric incompressible flow that incorporates adaptive mesh refinement. The model dynamically increases or decreases the resolution in regions of interest as determined by a specified refinement criterion. Here, the criterion used is based on the cell Reynolds number dx dv / nu, so that the flow is guaranteed to be laminar on the scale of the local grid spacing. The model ismore » used to investigate how the altitude and shape of the convective forcing, the size of the domain, and the effective Reynolds number (based on the choice of the eddy viscosity nu) influence the structure and dynamics of the vortex. Over a wide variety of domain and forcing geometries,the vortex Reynolds number Gamma / nu (the ratio of the far-field circulation to the eddy viscosity) is shown to be the most important parameter for determining vortex structure and behavior. Furthermore,it is found that the vertical scale of the convective forcing only affects the vortex inasmuch as this vertical scale contributes to the total strength of the convective forcing. The horizontal scale of the convective forcing, however, is found to be the fundamental length scale in the problem, in that it can determine both the circulation of the fluid that is drawn into the vortex core, and also influences the depth of the swirling boundary layer. Higher mean wind speeds are sustained as the eddy viscosity is decreased; however, it is observed that the highest wind speeds are found in the high-swirl, two-celled vortex regime rather than in the low-swirl, one-celled regime, which is in contrast with some previous results. The conclusions drawn from these results are applied to dimensional simulations with scales similar to the mesocyclone/thunderstorm environment. Tornado-like vortices are reproduced, using a constant eddy viscosity with such values as 40 m2s-1, which have maximum wind speeds, radii of maximum winds, and boundary layer depths which are quite similar to those recently observed with portable Doppler radar. Based on the results of both nondimensional and tornado-scale simulations, scaling laws are empirically derived for the internal length scales in tornado-like vortices, such as the depth of the boundary layer and the radius of maximum winds.« less

Coarse-grained incompressible magnetohydrodynamics: Analyzing the turbulent cascades

DOE PAGES

Aluie, Hussein

2017-02-21

Here, we formulate a coarse-graining approach to the dynamics of magnetohydrodynamic (MHD) fluids at a continuum of length-scales. In this methodology, effective equations are derived for the observable velocity and magnetic fields spatially-averaged at an arbitrary scale of resolution. The microscopic equations for the bare velocity and magnetic fields are renormalized by coarse-graining to yield macroscopic effective equations that contain both a subscale stress and a subscale electromotive force (EMF) generated by nonlinear interaction of eliminated fields and plasma motions. At large coarse-graining length-scales, the direct dissipation of invariants by microscopic mechanisms (such as molecular viscosity and Spitzer resistivity) ismore » shown to be negligible. The balance at large scales is dominated instead by the subscale nonlinear terms, which can transfer invariants across scales, and are interpreted in terms of work concepts for energy and in terms of topological flux-linkage for the two helicities. An important application of this approach is to MHD turbulence, where the coarse-graining length ℓ lies in the inertial cascade range. We show that in the case of sufficiently rough velocity and/or magnetic fields, the nonlinear inter-scale transfer need not vanish and can persist to arbitrarily small scales. Although closed expressions are not available for subscale stress and subscale EMF, we derive rigorous upper bounds on the effective dissipation they produce in terms of scaling exponents of the velocity and magnetic fields. These bounds provide exact constraints on phenomenological theories of MHD turbulence in order to allow the nonlinear cascade of energy and cross-helicity. On the other hand, we show that the forward cascade of magnetic helicity to asymptotically small scales is impossible unless 3rd-order moments of either velocity or magnetic field become infinite.« less

Intermittent Granular Dynamics at a Seismogenic Plate Boundary.

PubMed

Meroz, Yasmine; Meade, Brendan J

2017-09-29

Earthquakes at seismogenic plate boundaries are a response to the differential motions of tectonic blocks embedded within a geometrically complex network of branching and coalescing faults. Elastic strain is accumulated at a slow strain rate on the order of 10^{-15}  s^{-1}, and released intermittently at intervals >100  yr, in the form of rapid (seconds to minutes) coseismic ruptures. The development of macroscopic models of quasistatic planar tectonic dynamics at these plate boundaries has remained challenging due to uncertainty with regard to the spatial and kinematic complexity of fault system behaviors. The characteristic length scale of kinematically distinct tectonic structures is particularly poorly constrained. Here, we analyze fluctuations in Global Positioning System observations of interseismic motion from the southern California plate boundary, identifying heavy-tailed scaling behavior. Namely, we show that, consistent with findings for slowly sheared granular media, the distribution of velocity fluctuations deviates from a Gaussian, exhibiting broad tails, and the correlation function decays as a stretched exponential. This suggests that the plate boundary can be understood as a densely packed granular medium, predicting a characteristic tectonic length scale of 91±20  km, here representing the characteristic size of tectonic blocks in the southern California fault network, and relating the characteristic duration and recurrence interval of earthquakes, with the observed sheared strain rate, and the nanosecond value for the crack tip evolution time scale. Within a granular description, fault and blocks systems may rapidly rearrange the distribution of forces within them, driving a mixture of transient and intermittent fault slip behaviors over tectonic time scales.

Intermittent Granular Dynamics at a Seismogenic Plate Boundary

NASA Astrophysics Data System (ADS)

Meroz, Yasmine; Meade, Brendan J.

2017-09-01

Earthquakes at seismogenic plate boundaries are a response to the differential motions of tectonic blocks embedded within a geometrically complex network of branching and coalescing faults. Elastic strain is accumulated at a slow strain rate on the order of 10-15 s-1 , and released intermittently at intervals >100 yr , in the form of rapid (seconds to minutes) coseismic ruptures. The development of macroscopic models of quasistatic planar tectonic dynamics at these plate boundaries has remained challenging due to uncertainty with regard to the spatial and kinematic complexity of fault system behaviors. The characteristic length scale of kinematically distinct tectonic structures is particularly poorly constrained. Here, we analyze fluctuations in Global Positioning System observations of interseismic motion from the southern California plate boundary, identifying heavy-tailed scaling behavior. Namely, we show that, consistent with findings for slowly sheared granular media, the distribution of velocity fluctuations deviates from a Gaussian, exhibiting broad tails, and the correlation function decays as a stretched exponential. This suggests that the plate boundary can be understood as a densely packed granular medium, predicting a characteristic tectonic length scale of 91 ±20 km , here representing the characteristic size of tectonic blocks in the southern California fault network, and relating the characteristic duration and recurrence interval of earthquakes, with the observed sheared strain rate, and the nanosecond value for the crack tip evolution time scale. Within a granular description, fault and blocks systems may rapidly rearrange the distribution of forces within them, driving a mixture of transient and intermittent fault slip behaviors over tectonic time scales.

Competing Thermodynamic and Dynamic Factors Select Molecular Assemblies on a Gold Surface

NASA Astrophysics Data System (ADS)

Haxton, Thomas K.; Zhou, Hui; Tamblyn, Isaac; Eom, Daejin; Hu, Zonghai; Neaton, Jeffrey B.; Heinz, Tony F.; Whitelam, Stephen

2013-12-01

Controlling the self-assembly of surface-adsorbed molecules into nanostructures requires understanding physical mechanisms that act across multiple length and time scales. By combining scanning tunneling microscopy with hierarchical ab initio and statistical mechanical modeling of 1,4-substituted benzenediamine (BDA) molecules adsorbed on a gold (111) surface, we demonstrate that apparently simple nanostructures are selected by a subtle competition of thermodynamics and dynamics. Of the collection of possible BDA nanostructures mechanically stabilized by hydrogen bonding, the interplay of intermolecular forces, surface modulation, and assembly dynamics select at low temperature a particular subset: low free energy oriented linear chains of monomers and high free energy branched chains.

The Relationship of Dynamical Heterogeneity to the Adam-Gibbs and Random First-Order Transition Theories of Glass Formation

NASA Astrophysics Data System (ADS)

Starr, Francis; Douglas, Jack; Sastry, Srikanth

2013-03-01

We examine measures of dynamical heterogeneity for a bead-spring polymer melt and test how these scales compare with the scales hypothesized by the Adam and Gibbs (AG) and random first-order transition (RFOT) theories. We show that the time scale of the high-mobility clusters and strings is associated with a diffusive time scale, while the low-mobility particles' time scale relates to a structural relaxation time. The difference of the characteristic times naturally explains the decoupling of diffusion and structural relaxation time scales. We examine the appropriateness of identifying the size scales of mobile particle clusters or strings with the size of cooperatively rearranging regions (CRR) in the AG and RFOT theories. We find that the string size appears to be the most consistent measure of CRR for both the AG and RFOT models. Identifying strings or clusters with the``mosaic'' length of the RFOT model relaxes the conventional assumption that the``entropic droplet'' are compact. We also confirm the validity of the entropy formulation of the AG theory, constraining the exponent values of the RFOT theory. This constraint, together with the analysis of size scales, enables us to estimate the characteristic exponents of RFOT.

Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

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

Makwana, K. D., E-mail: kirit.makwana@gmx.com; Cattaneo, F.; Zhdankin, V.

Simulations of decaying magnetohydrodynamic (MHD) turbulence are performed with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfvén waves, which interact and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation, whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of k{sub ⊥}{sup −1.3}. The kinetic code shows a spectral slope of k{submore » ⊥}{sup −1.5} for smaller simulation domain, and k{sub ⊥}{sup −1.3} for larger domain. We estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. The length scales linearly with the driving scale of the turbulence. In the fluid code, their thickness is determined by the grid resolution as there is no explicit diffusivity. In the kinetic code, their thickness is very close to the skin-depth, irrespective of the grid resolution. This work shows that kinetic codes can reproduce the MHD inertial range dynamics at large scales, while at the same time capturing important kinetic physics at small scales.« less

Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics

PubMed Central

Hunter, A.

2016-01-01

In this paper, we discuss the formulation, recent developments and findings obtained from a mesoscale mechanics technique called phase field dislocation dynamics (PFDD). We begin by presenting recent advancements made in modelling face-centred cubic materials, such as integration with atomic-scale simulations to account for partial dislocations. We discuss calculations that help in understanding grain size effects on transitions from full to partial dislocation-mediated slip behaviour and deformation twinning. Finally, we present recent extensions of the PFDD framework to alternative crystal structures, such as body-centred cubic metals, and two-phase materials, including free surfaces, voids and bi-metallic crystals. With several examples we demonstrate that the PFDD model is a powerful and versatile method that can bridge the length and time scales between atomistic and continuum-scale methods, providing a much needed understanding of deformation mechanisms in the mesoscale regime. PMID:27002063

Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

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

Monet, Giath; Bacon, David J; Osetskiy, Yury N

2010-01-01

Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The resultsmore » confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.« less

Miniaturized integration of a fluorescence microscope

PubMed Central

Ghosh, Kunal K.; Burns, Laurie D.; Cocker, Eric D.; Nimmerjahn, Axel; Ziv, Yaniv; Gamal, Abbas El; Schnitzer, Mark J.

2013-01-01

The light microscope is traditionally an instrument of substantial size and expense. Its miniaturized integration would enable many new applications based on mass-producible, tiny microscopes. Key prospective usages include brain imaging in behaving animals towards relating cellular dynamics to animal behavior. Here we introduce a miniature (1.9 g) integrated fluorescence microscope made from mass-producible parts, including semiconductor light source and sensor. This device enables high-speed cellular-level imaging across ∼0.5 mm2 areas in active mice. This capability allowed concurrent tracking of Ca2+ spiking in >200 Purkinje neurons across nine cerebellar microzones. During mouse locomotion, individual microzones exhibited large-scale, synchronized Ca2+ spiking. This is a mesoscopic neural dynamic missed by prior techniques for studying the brain at other length scales. Overall, the integrated microscope is a potentially transformative technology that permits distribution to many animals and enables diverse usages, such as portable diagnostics or microscope arrays for large-scale screens. PMID:21909102

Universal rescaling of flow curves for yield-stress fluids close to jamming

NASA Astrophysics Data System (ADS)

Dinkgreve, M.; Paredes, J.; Michels, M. A. J.; Bonn, D.

2015-07-01

The experimental flow curves of four different yield-stress fluids with different interparticle interactions are studied near the jamming concentration. By appropriate scaling with the distance to jamming all rheology data can be collapsed onto master curves below and above jamming that meet in the shear-thinning regime and satisfy the Herschel-Bulkley and Cross equations, respectively. In spite of differing interactions in the different systems, master curves characterized by universal scaling exponents are found for the four systems. A two-state microscopic theory of heterogeneous dynamics is presented to rationalize the observed transition from Herschel-Bulkley to Cross behavior and to connect the rheological exponents to microscopic exponents for the divergence of the length and time scales of the heterogeneous dynamics. The experimental data and the microscopic theory are compared with much of the available literature data for yield-stress systems.

Miniaturized integration of a fluorescence microscope.

PubMed

Ghosh, Kunal K; Burns, Laurie D; Cocker, Eric D; Nimmerjahn, Axel; Ziv, Yaniv; Gamal, Abbas El; Schnitzer, Mark J

2011-09-11

The light microscope is traditionally an instrument of substantial size and expense. Its miniaturized integration would enable many new applications based on mass-producible, tiny microscopes. Key prospective usages include brain imaging in behaving animals for relating cellular dynamics to animal behavior. Here we introduce a miniature (1.9 g) integrated fluorescence microscope made from mass-producible parts, including a semiconductor light source and sensor. This device enables high-speed cellular imaging across ∼0.5 mm2 areas in active mice. This capability allowed concurrent tracking of Ca2+ spiking in >200 Purkinje neurons across nine cerebellar microzones. During mouse locomotion, individual microzones exhibited large-scale, synchronized Ca2+ spiking. This is a mesoscopic neural dynamic missed by prior techniques for studying the brain at other length scales. Overall, the integrated microscope is a potentially transformative technology that permits distribution to many animals and enables diverse usages, such as portable diagnostics or microscope arrays for large-scale screens.

Soft x-ray speckle from rough surfaces

NASA Astrophysics Data System (ADS)

Porter, Matthew Stanton

Dynamic light scattering has been of great use in determining diffusion times for polymer solutions. At the same time, polymer thin films are becoming of increasing importance, especially in the semiconductor industry where they are used as photoresists and interlevel dielectrics. As the dimensions of these devices decrease we will reach a point where lasers will no longer be able to probe the length scales of interest. Current laser wavelengths limit the size of observable diffusion lengths to 180-700 nm. This dissertation will discuss attempts at pushing dynamic fight scattering experiments into the soft x-ray region so that we can examine fluctuations in polymer thin films on the molecular length scale. The dissertation explores the possibility of carrying out a dynamic light scattering experiment in the soft x-ray regime. A detailed account of how to meet the basic requirements for a coherent scattering experiment in the soft x-ray regime win be given. In addition, a complete description of the chamber design will be discussed. We used our custom designed scattering chamber to collect reproducible coherent soft x-ray scattering data from etched silicon wafers and from polystyrene coated silicon wafers. The data from the silicon wafers followed the statistics for a well-developed speckle pattern while the data from the polystyrene films exhibited Poisson statistics. We used the data from both the etched wafers and the polystyrene coated wafers to place a lower limit of ~20 Å on the RMS surface roughness of samples which will produce well defined speckle patterns for the current detector setup. Future experiments which use the criteria set forth in this dissertation have the opportunity to be even more successful than this dissertation project.

Transport regimes spanning magnetization-coupling phase space

DOE PAGES

Baalrud, Scott D.; Daligault, Jérôme

2017-10-06

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored in this paper. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Finally, comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Transport regimes spanning magnetization-coupling phase space

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

Baalrud, Scott D.; Daligault, Jérôme

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored in this paper. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Finally, comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Numerical Simulation of Selecting Model Scale of Cable in Wind Tunnel Test

NASA Astrophysics Data System (ADS)

Huang, Yifeng; Yang, Jixin

The numerical simulation method based on computational Fluid Dynamics (CFD) provides a possible alternative means of physical wind tunnel test. Firstly, the correctness of the numerical simulation method is validated by one certain example. In order to select the minimum length of the cable as to a certain diameter in the numerical wind tunnel tests, the numerical wind tunnel tests based on CFD are carried out on the cables with several different length-diameter ratios (L/D). The results show that, when the L/D reaches to 18, the drag coefficient is stable essentially.

Dynamic interpretation of geoid anomalies

NASA Technical Reports Server (NTRS)

Hager, Bradford H.

1988-01-01

The NASA Geodynamics program has as two of its missions precise determination of spatial variations in earth's geopotential (or geoid) and highly accurate monitoring of polar motion, including changes in the length of day (LOD). For the past several years, data sets provided by NASA, along with data and models from other areas of geophysic were used to place fundamental contraints on the large scale dynamics of earth and her sister planet Venus. The main approach was using fluid mechanical models of mantle flow to predict the long-wavelength variations in the geoid.

Length-scale and strain rate-dependent mechanism of defect formation and fracture in carbon nanotubes under tensile loading

NASA Astrophysics Data System (ADS)

Javvaji, Brahmanandam; Raha, S.; Mahapatra, D. Roy

2017-02-01

Electromagnetic and thermo-mechanical forces play a major role in nanotube-based materials and devices. Under high-energy electron transport or high current densities, carbon nanotubes fail via sequential fracture. The failure sequence is governed by certain length scale and flow of current. We report a unified phenomenological model derived from molecular dynamic simulation data, which successfully captures the important physics of the complex failure process. Length-scale and strain rate-dependent defect nucleation, growth, and fracture in single-walled carbon nanotubes with diameters in the range of 0.47 to 2.03 nm and length which is about 6.17 to 26.45 nm are simulated. Nanotubes with long length and small diameter show brittle fracture, while those with short length and large diameter show transition from ductile to brittle fracture. In short nanotubes with small diameters, we observe several structural transitions like Stone-Wales defect initiation, its propagation to larger void nucleation, formation of multiple chains of atoms, conversion to monatomic chain of atoms, and finally complete fracture of the carbon nanotube. Hybridization state of carbon-carbon bonds near the end cap evolves, leading to the formation of monatomic chain in short nanotubes with small diameter. Transition from ductile to brittle fracture is also observed when strain rate exceeds a critical value. A generalized analytical model of failure is established, which correlates the defect energy during the formation of atomic chain with aspect ratio of the nanotube and strain rate. Variation in the mechanical properties such as elastic modulus, tensile strength, and fracture strain with the size and strain rate shows important implications in mitigating force fields and ways to enhance the life of electronic devices and nanomaterial conversion via fracture in manufacturing.

Plastic deformation and failure mechanisms in nano-scale notched metallic glass specimens under tensile loading

NASA Astrophysics Data System (ADS)

Dutta, Tanmay; Chauniyal, Ashish; Singh, I.; Narasimhan, R.; Thamburaja, P.; Ramamurty, U.

2018-02-01

In this work, numerical simulations using molecular dynamics and non-local plasticity based finite element analysis are carried out on tensile loading of nano-scale double edge notched metallic glass specimens. The effect of acuteness of notches as well as the metallic glass chemical composition or internal material length scale on the plastic deformation response of the specimens are studied. Both MD and FE simulations, in spite of the fundamental differences in their nature, indicate near-identical deformation features. Results show two distinct transitions in the notch tip deformation behavior as the acuity is increased, first from single shear band dominant plastic flow localization to ligament necking, and then to double shear banding in notches that are very sharp. Specimens with moderately blunt notches and composition showing wider shear bands or higher material length scale characterizing the interaction stress associated with flow defects display profuse plastic deformation and failure by ligament necking. These results are rationalized from the role of the interaction stress and development of the notch root plastic zones.

Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales

PubMed Central

Ayton, Gary S.; Lyman, Edward

2014-01-01

An overall multiscale simulation strategy for large scale coarse-grain simulations of membrane protein systems is presented. The protein is modeled as a heterogeneous elastic network, while the lipids are modeled using the hybrid analytic-systematic (HAS) methodology, where in both cases atomistic level information obtained from molecular dynamics simulation is used to parameterize the model. A feature of this approach is that from the outset liposome length scales are employed in the simulation (i.e., on the order of ½ a million lipids plus protein). A route to develop highly coarse-grained models from molecular-scale information is proposed and results for N-BAR domain protein remodeling of a liposome are presented. PMID:20158037

Turbulence and entrainment length scales in large wind farms.

PubMed

Andersen, Søren J; Sørensen, Jens N; Mikkelsen, Robert F

2017-04-13

A number of large wind farms are modelled using large eddy simulations to elucidate the entrainment process. A reference simulation without turbines and three farm simulations with different degrees of imposed atmospheric turbulence are presented. The entrainment process is assessed using proper orthogonal decomposition, which is employed to detect the largest and most energetic coherent turbulent structures. The dominant length scales responsible for the entrainment process are shown to grow further into the wind farm, but to be limited in extent by the streamwise turbine spacing, which could be taken into account when developing farm layouts. The self-organized motion or large coherent structures also yield high correlations between the power productions of consecutive turbines, which can be exploited through dynamic farm control.This article is part of the themed issue 'Wind energy in complex terrains'. © 2017 The Author(s).

Turbulence and entrainment length scales in large wind farms

PubMed Central

2017-01-01

A number of large wind farms are modelled using large eddy simulations to elucidate the entrainment process. A reference simulation without turbines and three farm simulations with different degrees of imposed atmospheric turbulence are presented. The entrainment process is assessed using proper orthogonal decomposition, which is employed to detect the largest and most energetic coherent turbulent structures. The dominant length scales responsible for the entrainment process are shown to grow further into the wind farm, but to be limited in extent by the streamwise turbine spacing, which could be taken into account when developing farm layouts. The self-organized motion or large coherent structures also yield high correlations between the power productions of consecutive turbines, which can be exploited through dynamic farm control. This article is part of the themed issue ‘Wind energy in complex terrains’. PMID:28265028

The Development of Directional Decohesion Finite Elements for Multiscale Failure Analysis of Metallic Polycrystals

NASA Technical Reports Server (NTRS)

Saether, Erik; Glaessgen, Edward H.

2009-01-01

Atomistic simulations of intergranular fracture have indicated that grain-scale crack growth in polycrystalline metals can be direction dependent. At these material length scales, the atomic environment greatly influences the nature of intergranular crack propagation, through either brittle or ductile mechanisms, that are a function of adjacent grain orientation and direction of crack propagation. Methods have been developed to obtain cohesive zone models (CZM) directly from molecular dynamics simulations. These CZMs may be incorporated into decohesion finite element formulations to simulate fracture at larger length scales. A new directional decohesion element is presented that calculates the direction of Mode I opening and incorporates a material criterion for dislocation emission based on the local crystallographic environment to automatically select the CZM that best represents crack growth. The simulation of fracture in 2-D and 3-D aluminum polycrystals is used to illustrate the effect of parameterized CZMs and the effectiveness of directional decohesion finite elements.

Higgsploding universe

NASA Astrophysics Data System (ADS)

Khoze, Valentin V.; Spannowsky, Michael

2017-10-01

Higgsplosion is a dynamical mechanism that introduces an exponential suppression of quantum fluctuations beyond the Higgsplosion energy scale E* and further guarantees perturbative unitarity in multi-Higgs production processes. By calculating the Higgsplosion scale for spin 0, 1 /2 , 1 and 2 particles at leading order, we argue that Higgsplosion regulates all n-point functions, thereby embedding the standard model of particle physics and its extensions into an asymptotically safe theory. There are no Landau poles and the Higgs self-coupling stays positive. Asymptotic safety is of particular interest for theories of particle physics that include quantum gravity. We argue that in a Hippsloding theory one cannot probe shorter and shorter length scales by increasing the energy of the collision beyond the Higgsplosion energy and there is a minimal length set by r*˜1 /E* that can be probed. We further show that Higgsplosion is consistent and not in conflict with models of inflation and the existence of axions. There is also a possibility of testing Higgsplosion experimentally at future high energy experiments.

Multifractality of stock markets based on cumulative distribution function and multiscale multifractal analysis

NASA Astrophysics Data System (ADS)

Lin, Aijing; Shang, Pengjian

2016-04-01

Considering the diverse application of multifractal techniques in natural scientific disciplines, this work underscores the versatility of multiscale multifractal detrended fluctuation analysis (MMA) method to investigate artificial and real-world data sets. The modified MMA method based on cumulative distribution function is proposed with the objective of quantifying the scaling exponent and multifractality of nonstationary time series. It is demonstrated that our approach can provide a more stable and faithful description of multifractal properties in comprehensive range rather than fixing the window length and slide length. Our analyzes based on CDF-MMA method reveal significant differences in the multifractal characteristics in the temporal dynamics between US and Chinese stock markets, suggesting that these two stock markets might be regulated by very different mechanism. The CDF-MMA method is important for evidencing the stable and fine structure of multiscale and multifractal scaling behaviors and can be useful to deepen and broaden our understanding of scaling exponents and multifractal characteristics.

[Geographic variation of seed morphological traits of Picea schrenkiana var. tianschanica in Tianshan Mountains, Xinjiang of Northwest China].

PubMed

Liu, Gui-Feng; Zang, Run-Guo; Liu, Hua; Bai, Zhi-Qiang; Guo, Zhong-Jun; Ding, Yi

2012-06-01

Taking the Picea schrenkiana var. tianschanica forests at three sites with different longitudes (Zhaosu, Tianchi, and Qitai) in Tianshan Mountains as the objects, the cones were collected along an altitudinal gradient to analyze the variation of their seed morphological traits (seed scale length and width, seed scale length/width ratio, seed wing length and width, seed wing length/ width ratio, seed length and width, and seed length/width ratio). All the seed traits except seed width tended to decrease with increasing altitude. The seed traits except seed wing width, seed width, and seed length/width ratio all had significant negative correlations with altitude. Seed scale length and width and seed scale length/width ratio had significant positive correlations with longitude. Seed scale length, seed scale length/width ratio, and seed wing length/width ratio had significant negative correlations with slope degree. No significant correlations were observed between the seed traits except seed wing width and the slope aspect. Altitude was the main factor affecting the seed scale length, seed scale length/width ratio, and seed wing length/width ratio.

Chain Dynamics in a Dilute Magnetorheological Fluid

NASA Technical Reports Server (NTRS)

Liu, Jing; Hagenbuchle, Martin

1996-01-01

The structure, formation, and dynamics of dilute, mono-dispersive ferrofluid emulsions in an external magnetic field have been investigated using dynamic light scattering techniques. In the absence of the magnetic field, the emulsion particles are randomly distributed and behave like hard spheres in Brownian motion. An applied magnetic field induces a magnetic dipole moment in each particle. Dipolar interactions between particles align them into chains where correlation functions show two decay processes. The short-time decay shows the motion of straight chains as a whole where the apparent chain length increases with the applied magnetic field and the particle volume fraction. Good scaling results are obtained showing that the apparent chain length grows with time following a power law with exponent of 0.6 and depends on the applied field, particle volume fraction, and diffusion constant of the particles. The long-time decay in the correlation function shows oscillation when the chains reach a certain length with time and stiffness with threshold field This result shows that chains not only fluctuate, but move in a periodic motion with a frequency of 364 Hz at lambda = 15. It may suggest the existence of phonons. This work is the first step in the understanding of the structure formation, especially chain coarsening mechanism, of magnetorheological (MR) fluids at higher volume fractions.

Dynamic Communicability Predicts Infectiousness

NASA Astrophysics Data System (ADS)

Mantzaris, Alexander V.; Higham, Desmond J.

Using real, time-dependent social interaction data, we look at correlations between some recently proposed dynamic centrality measures and summaries from large-scale epidemic simulations. The evolving network arises from email exchanges. The centrality measures, which are relatively inexpensive to compute, assign rankings to individual nodes based on their ability to broadcast information over the dynamic topology. We compare these with node rankings based on infectiousness that arise when a full stochastic SI simulation is performed over the dynamic network. More precisely, we look at the proportion of the network that a node is able to infect over a fixed time period, and the length of time that it takes for a node to infect half the network. We find that the dynamic centrality measures are an excellent, and inexpensive, proxy for the full simulation-based measures.

State-Resolved Metal Nanoparticle Dynamics Viewed through the Combined Lenses of Ultrafast and Magneto-optical Spectroscopies.

PubMed

Zhao, Tian; Herbert, Patrick J; Zheng, Hongjun; Knappenberger, Kenneth L

2018-06-19

Electronic carrier dynamics play pivotal roles in the functional properties of nanomaterials. For colloidal metals, the mechanisms and influences of these dynamics are structure dependent. The coherent carrier dynamics of collective plasmon modes for nanoparticles (approximately 2 nm and larger) determine optical amplification factors that are important to applied spectroscopy techniques. In the nanocluster domain (sub-2 nm), carrier coupling to vibrational modes affects photoluminescence yields. The performance of photocatalytic materials featuring both nanoparticles and nanoclusters also depends on the relaxation dynamics of nonequilibrium charge carriers. The challenges for developing comprehensive descriptions of carrier dynamics spanning both domains are multifold. Plasmon coherences are short-lived, persisting for only tens of femtoseconds. Nanoclusters exhibit discrete carrier dynamics that can persist for microseconds in some cases. On this time scale, many state-dependent processes, including vibrational relaxation, charge transfer, and spin conversion, affect carrier dynamics in ways that are nonscalable but, rather, structure specific. Hence, state-resolved spectroscopy methods are needed for understanding carrier dynamics in the nanocluster domain. Based on these considerations, a detailed understanding of structure-dependent carrier dynamics across length scales requires an appropriate combination of spectroscopic methods. Plasmon mode-specific dynamics can be obtained through ultrafast correlated light and electron microscopy (UCLEM), which pairs interferometric nonlinear optical (INLO) with electron imaging methods. INLO yields nanostructure spectral resonance responses, which capture the system's homogeneous line width and coherence dynamics. State-resolved nanocluster dynamics can be obtained by pairing ultrafast with magnetic-optical spectroscopy methods. In particular, variable-temperature variable-field (VTVH) spectroscopies allow quantification of transient, excited states, providing quantification of important parameters such as spin and orbital angular momenta as well as the energy gaps that separate electronic fine structure states. Ultrafast two-dimensional electronic spectroscopy (2DES) can be used to understand how these details influence state-to-state carrier dynamics. In combination, VTVH and 2DES methods can provide chemists with detailed information regarding the structure-dependent and state-specific flow of energy through metal nanoclusters. In this Account, we highlight recent advances toward understanding structure-dependent carrier dynamics for metals spanning the sub-nanometer to tens of nanometers length scale. We demonstrate the use of UCLEM methods for arresting interband scattering effects. For sub-nanometer thiol-protected nanoclusters, we discuss the effectiveness of VTVH for distinguishing state-specific radiative recombination originating from a gold core versus organometallic protecting layers. This state specificity is refined further using femtosecond 2DES and two-color methods to isolate so-called superatom state dynamics and vibrationally mediated spin-conversion and emission processes. Finally, we discuss prospects for merging VTVH and 2DES methods into a single platform.

Salinity effects on the dynamics and patterns of desiccation cracks

NASA Astrophysics Data System (ADS)

Shokri, N.; Zhou, P.

2012-12-01

Cracking arising from desiccation is a ubiquitous phenomenon encountered in various industrial and geo-environmental applications including drying of clayey soil, cement, ceramics, gels, and many more colloidal suspensions. Presence of cracks in muddy sediments modifies the characteristics of the medium such as pore structure, porosity, and permeability which in turn influence various flow and transport processes. Thus it remains a topic of great interest in many disciplines to describe the dynamics of desiccation cracking under various boundary conditions. To this end, we conducted a comprehensive study to investigate effects of NaCl concentrations on cracking dynamics and patterns during desiccation of Bentonite. Mixtures of Bentonite and NaCl solutions were prepared with NaCl concentration varying from 2 to 10 percent in 0.5 percent increment (totally 17 configurations). The slurry was placed in a Petri dish mounted on a digital balance to record the evaporation dynamics. The atmospheric conditions were kept constant using an environmental chamber. An automatic camera was used to record the dynamics of macro-cracks (mm scale) at the surface of desiccating clay each minute. The obtained results illustrate the significant effects of salt concentration on the initiation, propagation, morphology and general dynamics of macro-cracks. We found that higher salt concentrations results in larger macro cracks' lengths attributed to the effects of NaCl on compressing the electric double layer of particles at increasing electrolyte concentrations which reduce considerably the repulsive forces among the particles and causing instability of the slurry and flocculation of the colloidal particles. Rheological measurements by means of a stress controlled rheometer revealed that the yield stress of the slurry decreases as NaCl concentration increases which may indicate aggregation of larger units in the slurry as a result of flocculation causing larger cracks' lengths due to drying. At the end of each round of the experiment, a detailed visualization was conducted using Scanning Electron Microscopy to investigate the patterns and morphology of cracks at micro-scale as influenced by the salt concentration. Our results provide new insights and finding about the effects of salt concentrations on desiccation cracks at different scales ranging from a few mm to few microns.

A size dependent dynamic model for piezoelectric nanogenerators: effects of geometry, structural and environmental parameters

NASA Astrophysics Data System (ADS)

Sadeghzadeh, Sadegh; Farshad Mir Saeed Ghazi, Seyyed

2018-03-01

Piezoelectric Nanogenerator (PENG) is one of the novel energy harvester systems that recently, has been a subject of interest for researchers. By the use of nanogenerators, it’s possible to harvest different forms of energy in the environment like mechanical vibrations and generate electricity. The structure of a PENG consists of vertical arrays of nanowires between two electrodes. In this paper, dynamic analysis of a PENG is studied numerically. The modified couple stress theory which includes one length scale material parameter is used to study the size-dependent behavior of PENGs. Then, by application of a complete form of linear hybrid piezoelectric—pyroelectric equations, and using the Euler-Bernoulli beam model, the equations of motion has been derived. Generalized Differential Quadrature (GDQ) method was employed to solve the equations of motion. The effect of damping ratio, temperature rise, excitation frequency and length scale parameter was studied. It was found that the PENG voltage maximizes at the resonant frequency of nanowire. The temperature rise has a significant effect on PENG’s efficiency. When temperature increases about 10 {{K}}, the maximum voltage increases about 26%. Increasing the damping ratio, the maximum voltage decreases gradually.

Droplet breakup dynamics of weakly viscoelastic fluids

NASA Astrophysics Data System (ADS)

Marshall, Kristin; Walker, Travis

2016-11-01

The addition of macromolecules to solvent, even in dilute quantities, can alter a fluid's response in an extensional flow. For low-viscosity fluids, the presence of elasticity may not be apparent when measured using a standard rotational rheometer, yet it may still alter the response of a fluid when undergoing an extensional deformation, especially at small length scales where elastic effects are enhanced. Applications such as microfluidics necessitate investigating the dynamics of fluids with elastic properties that are not pronounced at large length scales. In the present work, a microfluidic cross-slot configuration is used to study the effects of elasticity on droplet breakup. Droplet breakup and the subsequent iterated-stretching - where beads form along a filament connecting two primary droplets - were observed for a variety of material and flow conditions. We present a relationship on the modes of bead formation and how and when these modes will form based on key parameters such as the properties of the outer continuous-phase fluid. The results are vital not only for simulating the droplet breakup of weakly viscoelastic fluids but also for understanding how the droplet breakup event can be used for characterizing the extensional properties of weakly-viscoelastic fluids.

Structural Dynamics and Activity of Nanocatalysts Inside Fuel Cells by in-operando Atomic Pair Distribution Studies

NASA Astrophysics Data System (ADS)

Prasai, Binay

We present the results from a study aimed at clarifying the relationship between the atomic structure and activity of nanocatalysts for chemical reactions driving fuel cells, such as the oxygen reduction reaction (ORR). Using in-operando high-energy X-ray diffraction we tracked the evolution of the atomic structure and activity of noble metal-transition metal(NM-TM) nanocatalysts for ORR as they function at the cathode of a fully operational proton exchange membrane fuel cell (PEMFC). Data were analyzed in terms of atomic pair distribution functions and compared to the current output of the PEMFC, which was also recorded during the experiments. The comparison revealed that under actual operating conditions, NM-TM nanocatalysts can undergo structural changes that differ significantly in both length-scale and dynamics and so can suffer losses in their ORR activity that differ significantly in both character and magnitude. Therefore, we argue that strategies for reducing ORR activity losses should implement steps for achieving control not only over the length but also over the time-scale of the structural changes of NM-TM NPs that indeed occur during PEMFC operation.

Coarse graining atomistic simulations of plastically deforming amorphous solids

NASA Astrophysics Data System (ADS)

Hinkle, Adam R.; Rycroft, Chris H.; Shields, Michael D.; Falk, Michael L.

2017-05-01

The primary mode of failure in disordered solids results from the formation and persistence of highly localized regions of large plastic strains known as shear bands. Continuum-level field theories capable of predicting this mechanical response rely upon an accurate representation of the initial and evolving states of the amorphous structure. We perform molecular dynamics simulations of a metallic glass and propose a methodology for coarse graining discrete, atomistic quantities, such as the potential energies of the elemental constituents. A strain criterion is established and used to distinguish the coarse-grained degrees-of-freedom inside the emerging shear band from those of the surrounding material. A signal-to-noise ratio provides a means of evaluating the strength of the signal of the shear band as a function of the coarse graining. Finally, we investigate the effect of different coarse graining length scales by comparing a two-dimensional, numerical implementation of the effective-temperature description in the shear transformation zone (STZ) theory with direct molecular dynamics simulations. These comparisons indicate the coarse graining length scale has a lower bound, above which there is a high level of agreement between the atomistics and the STZ theory, and below which the concept of effective temperature breaks down.

Direct Visualization of Aggregate Morphology and Dynamics in a Model Soil Organic–Mineral System

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

Hufschmid, Ryan; Newcomb, Christina J.; Grate, Jay W.

Interactions between mineral surfaces and organic matter are ubiquitous in soils and the environment. Through both physical and chemical mechanisms, organic-mineral assemblages prevent decomposition of soil organic matter by limiting accessibility or reducing efficacy of enzymes and microbes. To understand the mechanisms underlying organic-mineral interactions, researchers have begun to interrogate these systems at smaller length scales. Current techniques that maintain a hydrated state and allow researchers to characterize nanometer length scales are limited. Here we chose a model organic-mineral system and performed complementary imaging techniques that enable direct nanoscale observations in environmentally relevant conditions: cryogenic TEM and in-situ liquid cellmore » TEM. We observed a three-fold increase in aggregate size of goethite nanoparticles upon addition of a model organic phosphate ligand and quantification of nanoparticle orientation reveals a preference for side-to-side interactions independent of the addition of an organic ligand. Additionally, in-situ liquid cell TEM experiments provides a dynamic view of the interactions allowing us to report velocities of mineral assemblages during aggregation and disaggregation, which could potentially provide binding energetics and kinetic parameters about organic-mineral and mineral-mineral systems.« less

Modeling the relaxation of internal DNA segments during genome mapping in nanochannels.

PubMed

Jain, Aashish; Sheats, Julian; Reifenberger, Jeffrey G; Cao, Han; Dorfman, Kevin D

2016-09-01

We have developed a multi-scale model describing the dynamics of internal segments of DNA in nanochannels used for genome mapping. In addition to the channel geometry, the model takes as its inputs the DNA properties in free solution (persistence length, effective width, molecular weight, and segmental hydrodynamic radius) and buffer properties (temperature and viscosity). Using pruned-enriched Rosenbluth simulations of a discrete wormlike chain model with circa 10 base pair resolution and a numerical solution for the hydrodynamic interactions in confinement, we convert these experimentally available inputs into the necessary parameters for a one-dimensional, Rouse-like model of the confined chain. The resulting coarse-grained model resolves the DNA at a length scale of approximately 6 kilobase pairs in the absence of any global hairpin folds, and is readily studied using a normal-mode analysis or Brownian dynamics simulations. The Rouse-like model successfully reproduces both the trends and order of magnitude of the relaxation time of the distance between labeled segments of DNA obtained in experiments. The model also provides insights that are not readily accessible from experiments, such as the role of the molecular weight of the DNA and location of the labeled segments that impact the statistical models used to construct genome maps from data acquired in nanochannels. The multi-scale approach used here, while focused towards a technologically relevant scenario, is readily adapted to other channel sizes and polymers.

Time scales of supercooled water and implications for reversible polyamorphism

NASA Astrophysics Data System (ADS)

Limmer, David T.; Chandler, David

2015-09-01

Deeply supercooled water exhibits complex dynamics with large density fluctuations, ice coarsening and characteristic time scales extending from picoseconds to milliseconds. Here, we discuss implications of these time scales as they pertain to two-phase coexistence and to molecular simulations of supercooled water. Specifically, we argue that it is possible to discount liquid-liquid criticality because the time scales imply that correlation lengths for such behaviour would be bounded by no more than a few nanometres. Similarly, it is possible to discount two-liquid coexistence because the time scales imply a bounded interfacial free energy that cannot grow in proportion to a macroscopic surface area. From time scales alone, therefore, we see that coexisting domains of differing density in supercooled water can be no more than nanoscale transient fluctuations.

Turbulent combustion in aluminum-air clouds for different scale explosion fields

NASA Astrophysics Data System (ADS)

Kuhl, Allen L.; Balakrishnan, Kaushik; Bell, John B.; Beckner, Vincent E.

2017-01-01

This paper explores "scaling issues" associated with Al particle combustion in explosions. The basic idea is the following: in this non-premixed combustion system, the global burning rate is controlled by rate of turbulent mixing of fuel (Al particles) with air. From similarity considerations, the turbulent mixing rates should scale with the explosion length and time scales. However, the induction time for ignition of Al particles depends on an Arrhenius function, which is independent of the explosion length and time. To study this, we have performed numerical simulations of turbulent combustion in unconfined Al-SDF (shock-dispersed-fuel) explosion fields at different scales. Three different charge masses were assumed: 1-g, 1-kg and 1-T Al-powder charges. We found that there are two combustion regimes: an ignition regime—where the burning rate decays as a power-law function of time, and a turbulent combustion regime—where the burning rate decays exponentially with time. This exponential dependence is typical of first order reactions and the more general concept of Life Functions that control the dynamics of evolutionary systems. Details of the combustion model are described. Results, including mean and rms profiles in combustion cloud and fuel consumption histories, are presented.

BEYOND MIXING-LENGTH THEORY: A STEP TOWARD 321D

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

Arnett, W. David; Meakin, Casey; Viallet, Maxime

2015-08-10

We examine the physical basis for algorithms to replace mixing-length theory (MLT) in stellar evolutionary computations. Our 321D procedure is based on numerical solutions of the Navier–Stokes equations. These implicit large eddy simulations (ILES) are three-dimensional (3D), time-dependent, and turbulent, including the Kolmogorov cascade. We use the Reynolds-averaged Navier–Stokes (RANS) formulation to make concise the 3D simulation data, and use the 3D simulations to give closure for the RANS equations. We further analyze this data set with a simple analytical model, which is non-local and time-dependent, and which contains both MLT and the Lorenz convective roll as particular subsets ofmore » solutions. A characteristic length (the damping length) again emerges in the simulations; it is determined by an observed balance between (1) the large-scale driving, and (2) small-scale damping. The nature of mixing and convective boundaries is analyzed, including dynamic, thermal and compositional effects, and compared to a simple model. We find that (1) braking regions (boundary layers in which mixing occurs) automatically appear beyond the edges of convection as defined by the Schwarzschild criterion, (2) dynamic (non-local) terms imply a non-zero turbulent kinetic energy flux (unlike MLT), (3) the effects of composition gradients on flow can be comparable to thermal effects, and (4) convective boundaries in neutrino-cooled stages differ in nature from those in photon-cooled stages (different Péclet numbers). The algorithms are based upon ILES solutions to the Navier–Stokes equations, so that, unlike MLT, they do not require any calibration to astronomical systems in order to predict stellar properties. Implications for solar abundances, helioseismology, asteroseismology, nucleosynthesis yields, supernova progenitors and core collapse are indicated.« less

Beyond Mixing-length Theory: A Step Toward 321D

NASA Astrophysics Data System (ADS)

Arnett, W. David; Meakin, Casey; Viallet, Maxime; Campbell, Simon W.; Lattanzio, John C.; Mocák, Miroslav

2015-08-01

We examine the physical basis for algorithms to replace mixing-length theory (MLT) in stellar evolutionary computations. Our 321D procedure is based on numerical solutions of the Navier-Stokes equations. These implicit large eddy simulations (ILES) are three-dimensional (3D), time-dependent, and turbulent, including the Kolmogorov cascade. We use the Reynolds-averaged Navier-Stokes (RANS) formulation to make concise the 3D simulation data, and use the 3D simulations to give closure for the RANS equations. We further analyze this data set with a simple analytical model, which is non-local and time-dependent, and which contains both MLT and the Lorenz convective roll as particular subsets of solutions. A characteristic length (the damping length) again emerges in the simulations; it is determined by an observed balance between (1) the large-scale driving, and (2) small-scale damping. The nature of mixing and convective boundaries is analyzed, including dynamic, thermal and compositional effects, and compared to a simple model. We find that (1) braking regions (boundary layers in which mixing occurs) automatically appear beyond the edges of convection as defined by the Schwarzschild criterion, (2) dynamic (non-local) terms imply a non-zero turbulent kinetic energy flux (unlike MLT), (3) the effects of composition gradients on flow can be comparable to thermal effects, and (4) convective boundaries in neutrino-cooled stages differ in nature from those in photon-cooled stages (different Péclet numbers). The algorithms are based upon ILES solutions to the Navier-Stokes equations, so that, unlike MLT, they do not require any calibration to astronomical systems in order to predict stellar properties. Implications for solar abundances, helioseismology, asteroseismology, nucleosynthesis yields, supernova progenitors and core collapse are indicated.

Nanoscale heterogeneity at the aqueous electrolyte-electrode interface

NASA Astrophysics Data System (ADS)

Limmer, David T.; Willard, Adam P.

2015-01-01

Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically, we describe the impact of a disordered and slowly evolving adsorbed layer of water on the molecular structure and dynamics of the electrolyte solution adjacent to it. Generically, we find that densities and mobilities of both water and dissolved ions are spatially heterogeneous in the plane parallel to the electrode over nanosecond timescales. These and other recent results are analyzed in the context of available experimental literature from surface science and electrochemistry. We speculate on the implications of this emerging microscopic picture on the catalytic proficiency of hydrated electrodes, offering a new direction for study in heterogeneous catalysis at the nanoscale.

Time and length scales within a fire and implications for numerical simulation

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

TIESZEN,SHELDON R.

2000-02-02

A partial non-dimensionalization of the Navier-Stokes equations is used to obtain order of magnitude estimates of the rate-controlling transport processes in the reacting portion of a fire plume as a function of length scale. Over continuum length scales, buoyant times scales vary as the square root of the length scale; advection time scales vary as the length scale, and diffusion time scales vary as the square of the length scale. Due to the variation with length scale, each process is dominant over a given range. The relationship of buoyancy and baroclinc vorticity generation is highlighted. For numerical simulation, first principlesmore » solution for fire problems is not possible with foreseeable computational hardware in the near future. Filtered transport equations with subgrid modeling will be required as two to three decades of length scale are captured by solution of discretized conservation equations. By whatever filtering process one employs, one must have humble expectations for the accuracy obtainable by numerical simulation for practical fire problems that contain important multi-physics/multi-length-scale coupling with up to 10 orders of magnitude in length scale.« less

A dynamic subgrid-scale parameterization of the effective wall stress in atmospheric boundary layer flows over multiscale, fractal-like surfaces

NASA Astrophysics Data System (ADS)

Anderson, William; Meneveau, Charles

2010-05-01

A dynamic subgrid-scale (SGS) parameterization for hydrodynamic surface roughness is developed for large-eddy simulation (LES) of atmospheric boundary layer (ABL) flow over multiscale, fractal-like surfaces. The model consists of two parts. First, a baseline model represents surface roughness at horizontal length-scales that can be resolved in the LES. This model takes the form of a force using a prescribed drag coefficient. This approach is tested in LES of flow over cubes, wavy surfaces, and ellipsoidal roughness elements for which there are detailed experimental data available. Secondly, a dynamic roughness model is built, accounting for SGS surface details of finer resolution than the LES grid width. The SGS boundary condition is based on the logarithmic law of the wall, where the unresolved roughness of the surface is modeled as the product of local root-mean-square (RMS) of the unresolved surface height and an unknown dimensionless model coefficient. This coefficient is evaluated dynamically by comparing the plane-average hydrodynamic drag at two resolutions (grid- and test-filter scale, Germano et al., 1991). The new model is tested on surfaces generated through superposition of random-phase Fourier modes with prescribed, power-law surface-height spectra. The results show that the method yields convergent results and correct trends. Limitations and further challenges are highlighted. Supported by the US National Science Foundation (EAR-0609690).

Biofilm attachment reduction on bioinspired, dynamic, micro-wrinkling surfaces

NASA Astrophysics Data System (ADS)

Epstein, Alexander K.; Hong, Donggyoon; Kim, Philseok; Aizenberg, Joanna

2013-09-01

Most bacteria live in multicellular communities known as biofilms that are adherent to surfaces in our environment, from sea beds to plumbing systems. Biofilms are often associated with clinical infections, nosocomial deaths and industrial damage such as bio-corrosion and clogging of pipes. As mature biofilms are extremely challenging to eradicate once formed, prevention is advantageous over treatment. However, conventional surface chemistry strategies are either generally transient, due to chemical masking, or toxic, as in the case of leaching marine antifouling paints. Inspired by the nonfouling skins of echinoderms and other marine organisms, which possess highly dynamic surface structures that mechanically frustrate bio-attachment, we have developed and tested a synthetic platform based on both uniaxial mechanical strain and buckling-induced elastomer microtopography. Bacterial biofilm attachment to the dynamic substrates was studied under an array of parameters, including strain amplitude and timescale (1-100 mm s-1), surface wrinkle length scale, bacterial species and cell geometry, and growth time. The optimal conditions for achieving up to ˜ 80% Pseudomonas aeruginosa biofilm reduction after 24 h growth and ˜ 60% reduction after 48 h were combinatorially elucidated to occur at 20% strain amplitude, a timescale of less than ˜ 5 min between strain cycles and a topography length scale corresponding to the cell dimension of ˜ 1 μm. Divergent effects on the attachment of P. aeruginosa, Staphylococcus aureus and Escherichia coli biofilms showed that the dynamic substrate also provides a new means of species-specific biofilm inhibition, or inversely, selection for a desired type of bacteria, without reliance on any toxic or transient surface chemical treatments.

Role of Thickness Confinement on Relaxations of the Fast Component in a Miscible A/B Blend

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

Green, Peter; Sharma, Ravi P.; Dong, Ban Xuan

Spatial compositional heterogeneity strongly influences the dynamics of the A and B components of bulk miscible blends. Its effects are especially apparent in mixtures, such as poly(vinyl methyl ether) (PVME)/polystyrene (PS), where there exist significant disparities between the component glass transition temperatures (Tgs) and relaxation times. The relaxation processes characterized by distinct temperature dependencies and relaxation rates manifest different local compositional environments for temperatures above and below the glass transition temperature of the miscible blend. This same behavior is shown to exist in miscible PS/PVME films as thin as 100 nm. Moreover, in thin films, the characteristic segmental relaxation timesmore » t of the PVME component of miscible PVME/PS blends confined between aluminum (Al) substrates decrease with increasing molecular weight M of the PS component. These relaxation rates are film thickness dependent, in films up to a few hundred nanometers in thickness. This is in remarkable contrast to homopolymer films, where thickness confinement effects are apparent only on length scales on the order of nanometers. These surprisingly large length scales and M dependence are associated with the preferential interfacial enrichment - wetting layer formation - of the PVME component at the external Al interfaces, which alters the local spatial blend composition within the interior of the film. The implications are that the dynamics of miscible thin film blends are dictated in part by component Tg differences, disparities in component relaxation rates, component-substrate interactions, and chain lengths (entropy of mixing).« less

Snowmelt timing, phenology, and growing season length in conifer forests of Crater Lake National Park, USA

NASA Astrophysics Data System (ADS)

O'Leary, Donal S.; Kellermann, Jherime L.; Wayne, Chris

2018-02-01

Anthropogenic climate change is having significant impacts on montane and high-elevation areas globally. Warmer winter temperatures are driving reduced snowpack in the western USA with broad potential impacts on ecosystem dynamics of particular concern for protected areas. Vegetation phenology is a sensitive indicator of ecological response to climate change and is associated with snowmelt timing. Human monitoring of climate impacts can be resource prohibitive for land management agencies, whereas remotely sensed phenology observations are freely available at a range of spatiotemporal scales. Little work has been done in regions dominated by evergreen conifer cover, which represents many mountain regions at temperate latitudes. We used moderate resolution imaging spectroradiometer (MODIS) data to assess the influence of snowmelt timing and elevation on five phenology metrics (green up, maximum greenness, senescence, dormancy, and growing season length) within Crater Lake National Park, Oregon, USA from 2001 to 2012. Earlier annual mean snowmelt timing was significantly correlated with earlier onset of green up at the landscape scale. Snowmelt timing and elevation have significant explanatory power for phenology, though with high variability. Elevation has a moderate control on early season indicators such as snowmelt timing and green up and less on late-season variables such as senescence and growing season length. PCA results show that early season indicators and late season indicators vary independently. These results have important implications for ecosystem dynamics, management, and conservation, particularly of species such as whitebark pine ( Pinus albicaulis) in alpine and subalpine areas.

Genetic drift and selection in many-allele range expansions.

PubMed

Weinstein, Bryan T; Lavrentovich, Maxim O; Möbius, Wolfram; Murray, Andrew W; Nelson, David R

2017-12-01

We experimentally and numerically investigate the evolutionary dynamics of four competing strains of E. coli with differing expansion velocities in radially expanding colonies. We compare experimental measurements of the average fraction, correlation functions between strains, and the relative rates of genetic domain wall annihilations and coalescences to simulations modeling the population as a one-dimensional ring of annihilating and coalescing random walkers with deterministic biases due to selection. The simulations reveal that the evolutionary dynamics can be collapsed onto master curves governed by three essential parameters: (1) an expansion length beyond which selection dominates over genetic drift; (2) a characteristic angular correlation describing the size of genetic domains; and (3) a dimensionless constant quantifying the interplay between a colony's curvature at the frontier and its selection length scale. We measure these parameters with a new technique that precisely measures small selective differences between spatially competing strains and show that our simulations accurately predict the dynamics without additional fitting. Our results suggest that the random walk model can act as a useful predictive tool for describing the evolutionary dynamics of range expansions composed of an arbitrary number of genotypes with different fitnesses.

Structure and dynamics of ionic micelles: MD simulation and neutron scattering study.

PubMed

Aoun, B; Sharma, V K; Pellegrini, E; Mitra, S; Johnson, M; Mukhopadhyay, R

2015-04-16

Fully atomistic molecular dynamics (MD) simulations have been carried out on sodium dodecyl sulfate (SDS), an anionic micelle, and three cationic (CnTAB; n = 12, 14, 16) micelles, investigating the effects of size, the form of the headgroup, and chain length. They have been used to analyze neutron scattering data. MD simulations confirm the dynamical model of global motion of the whole micelle, segmental motion (headgroup and alkyl chain), and fast torsional motion associated with the surfactants that is used to analyze the experimental data. It is found that the solvent surrounding the headgroups results in their significant mobility, which exceeds that of the tails on the nanosecond time scale. The middle of the chain is found to be least mobile, consolidating the micellar configuration. This dynamical feature is similar for all the ionic micelles investigated and therefore independent of headgroup form and charge and chain length. Diffusion constants for global and segmental motion of the different micelles are consistent with experimentally obtained values as well as known structural features. This work provides a more realistic model of micelle dynamics and offers new insight into the strongly fluctuating surface of micelles which is important in understanding micelle dispersion and related functionality, like drug delivery.

Universal aspects of conformations and transverse fluctuations of a two-dimensional semi-flexible chain

NASA Astrophysics Data System (ADS)

Hsu, Hsiao-Ping; Huang, Aiqun; Bhattacharya, Aniket; Binder, Kurt

2015-03-01

In this talk we compare the results obtained from Monte Carlo (MC) and Brownian dynamics (BD) simulation for the universal properties of a semi-flexible chain. Specifically we compare MC results obtained using pruned-enriched Rosenbluth method (PERM) with those obtained from BD simulation. We find that the scaled plot of root-mean-square (RMS) end-to-end distance / 2 Llp and RMS transverse transverse fluctuations √{ } /lp as a function of L /lp (where L and lp are the contour length, and the persistence length respectively) are universal and independent of the definition of the persistence length used in MC and BD schemes. We further investigate to what extent these results agree for a semi-flexible polymer confined in a quasi one dimensional channel.

Punctuated equilibrium and shock waves in molecular models of biological evolution.

PubMed

Saakian, David B; Ghazaryan, Makar H; Hu, Chin-Kun

2014-08-01

We consider the dynamics in infinite population evolution models with a general symmetric fitness landscape. We find shock waves, i.e., discontinuous transitions in the mean fitness, in evolution dynamics even with smooth fitness landscapes, which means that the search for the optimal evolution trajectory is more complicated. These shock waves appear in the case of positive epistasis and can be used to represent punctuated equilibria in biological evolution during long geological time scales. We find exact analytical solutions for discontinuous dynamics at the large-genome-length limit and derive optimal mutation rates for a fixed fitness landscape to send the population from the initial configuration to some final configuration in the fastest way.

Dynamic Pattern Formation in Electron-Beam-Induced Etching [Emergent formation of dynamic topographic patterns in electron beam induced etching

DOE PAGES

Martin, Aiden A.; Bahm, Alan; Bishop, James; ...

2015-12-15

Here, we report highly ordered topographic patterns that form on the surface of diamond, span multiple length scales, and have a symmetry controlled by the precursor gas species used in electron-beam-induced etching (EBIE). The pattern formation dynamics reveals an etch rate anisotropy and an electron energy transfer pathway that is overlooked by existing EBIE models. Therefore, we, modify established theory such that it explains our results and remains universally applicable to EBIE. Furthermore, the patterns can be exploited in controlled wetting, optical structuring, and other emerging applications that require nano- and microscale surface texturing of a wide band-gap material.

Phase transitions in the first-passage time of scale-invariant correlated processes

PubMed Central

Carretero-Campos, Concepción; Bernaola-Galván, Pedro; Ch. Ivanov, Plamen

2012-01-01

A key quantity describing the dynamics of complex systems is the first-passage time (FPT). The statistical properties of FPT depend on the specifics of the underlying system dynamics. We present a unified approach to account for the diversity of statistical behaviors of FPT observed in real-world systems. We find three distinct regimes, separated by two transition points, with fundamentally different behavior for FPT as a function of increasing strength of the correlations in the system dynamics: stretched exponential, power-law, and saturation regimes. In the saturation regime, the average length of FPT diverges proportionally to the system size, with important implications for understanding electronic delocalization in one-dimensional correlated-disordered systems. PMID:22400544

Drivers of protogynous sex change differ across spatial scales.

PubMed

Taylor, Brett M

2014-01-22

The influence of social demography on sex change schedules in protogynous reef fishes is well established, yet effects across spatial scales (in particular, the magnitude of natural variation relative to size-selective fishing effects) are poorly understood. Here, I examine variation in timing of sex change for exploited parrotfishes across a range of environmental, anthropogenic and geographical factors. Results were highly dependent on spatial scale. Fishing pressure was the most influential factor determining length at sex change at the within-island scale where a wide range of anthropogenic pressure existed. Sex transition occurred at smaller sizes where fishing pressure was high. Among islands, however, differences were overwhelmingly predicted by reefal-scale structural features, a pattern evident for all species examined. For the most abundant species, Chlorurus spilurus, length at sex change increased at higher overall densities and greater female-to-male sex ratios at all islands except where targeted by fishermen; here the trend was reversed. This implies differing selective pressures on adult individuals can significantly alter sex change dynamics, highlighting the importance of social structure, demography and the selective forces structuring populations. Considerable life-history responses to exploitation were observed, but results suggest potential fishing effects on demography may be obscured by natural variation at biogeographic scales.

A Two-Stage Procedure Toward the Efficient Implementation of PANS and Other Hybrid Turbulence Models

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Girimaji, Sharath S.

2004-01-01

The main objective of this article is to introduce and to show the implementation of a novel two-stage procedure to efficiently estimate the level of scale resolution possible for a given flow on a given grid for Partial Averaged Navier-Stokes (PANS) and other hybrid models. It has been found that the prescribed scale resolution can play a major role in obtaining accurate flow solutions. The first step is to solve the unsteady or steady Reynolds Averaged Navier-Stokes (URANS/RANS) equations. From this preprocessing step, the turbulence length-scale field is obtained. This is then used to compute the characteristic length-scale ratio between the turbulence scale and the grid spacing. Based on this ratio, we can assess the finest scale resolution that a given grid for a given flow can support. Along with other additional criteria, we are able to analytically identify the appropriate hybrid solver resolution for different regions of the flow. This procedure removes the grid dependency issue that affects the results produced by different hybrid procedures in solving unsteady flows. The formulation, implementation methodology, and validation example are presented. We implemented this capability in a production Computational Fluid Dynamics (CFD) code, PAB3D, for the simulation of unsteady flows.

Dynamical tests on fiber optic data taken from the riser section of a circulating fluidized bed

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

Taylor, E.M.; Guenther, C.P.; Breault, R.W.

2007-11-01

Dynamical tests have been applied to fiber optic data taken from a cold-flow circulating fluidized bed to characterize flow conditions, identify three time and/or length scales (macro, meso, and micro), and understand the contribution these scales have on the raw data. The characteristic variable analyzed is the raw voltage signal obtained from a fiber-optic probe taken at various axial and radial positions under different loading conditions so that different flow regimes could be attained. These experiments were carried out with the bed material of 812 μm cork particles. The characterization was accomplished through analysis of the distribution of the signalmore » through the third and fourth moments of skewness and excess kurtosis. A generalization of the autocorrelation function known as the average mutual information function was analyzed by examining the function’s first minimum, identifying the point at which successive elements are no longer correlated. Further characterization was accomplished through the correlation dimension, a measure of the complexity of the attractor. Lastly, the amount of disorder of the system is described by a Kolmogorov-type entropy estimate. All six aforementioned tests were also implemented on ten levels of detail coefficients resulting from a discrete wavelet transformation of the same signal as used above. Through this analysis it is possible to identify and describe micro (particle level), meso (clustering or turbulence level), and macro (physical or dimensional level) length scales even though some literature considers these scales inseparable [6]. This investigation also used detail wavelet coefficients in conjunction with ANOVA analysis to show which scales have the most impact on the raw signal resulting from local hydrodynamic conditions.« less

Theory of wavelet-based coarse-graining hierarchies for molecular dynamics.

PubMed

Rinderspacher, Berend Christopher; Bardhan, Jaydeep P; Ismail, Ahmed E

2017-07-01

We present a multiresolution approach to compressing the degrees of freedom and potentials associated with molecular dynamics, such as the bond potentials. The approach suggests a systematic way to accelerate large-scale molecular simulations with more than two levels of coarse graining, particularly applications of polymeric materials. In particular, we derive explicit models for (arbitrarily large) linear (homo)polymers and iterative methods to compute large-scale wavelet decompositions from fragment solutions. This approach does not require explicit preparation of atomistic-to-coarse-grained mappings, but instead uses the theory of diffusion wavelets for graph Laplacians to develop system-specific mappings. Our methodology leads to a hierarchy of system-specific coarse-grained degrees of freedom that provides a conceptually clear and mathematically rigorous framework for modeling chemical systems at relevant model scales. The approach is capable of automatically generating as many coarse-grained model scales as necessary, that is, to go beyond the two scales in conventional coarse-grained strategies; furthermore, the wavelet-based coarse-grained models explicitly link time and length scales. Furthermore, a straightforward method for the reintroduction of omitted degrees of freedom is presented, which plays a major role in maintaining model fidelity in long-time simulations and in capturing emergent behaviors.

Diffusion of isolated DNA molecules: dependence on length and topology.

PubMed

Robertson, Rae M; Laib, Stephan; Smith, Douglas E

2006-05-09

The conformation and dynamics of circular polymers is a subject of considerable theoretical and experimental interest. DNA is an important example because it occurs naturally in different topological states, including linear, relaxed circular, and supercoiled circular forms. A fundamental question is how the diffusion coefficients of isolated polymers scale with molecular length and how they vary for different topologies. Here, diffusion coefficients D for relaxed circular, supercoiled, and linear DNA molecules of length L ranging from approximately 6 to 290 kbp were measured by tracking the Brownian motion of single molecules. A topology-independent scaling law D approximately L(-nu) was observed with nu(L) = 0.571 +/- 0.014, nu(C) = 0.589 +/- 0.018, and nu(S) = 0.571 +/- 0.057 for linear, relaxed circular, and supercoiled DNA, respectively, in good agreement with the scaling exponent of nu congruent with 0.588 predicted by renormalization group theory for polymers with significant excluded volume interactions. Our findings thus provide evidence in support of several theories that predict an effective diameter of DNA much greater than the Debye screening length. In addition, the measured ratio D(Circular)/D(Linear) = 1.32 +/- 0.014 was closer to the value of 1.45 predicted by using renormalization group theory than the value of 1.18 predicted by classical Kirkwood hydrodynamic theory and agreed well with a value of 1.31 predicted when incorporating a recently proposed expression for the radius of gyration of circular polymers into the Zimm model.

Application of a roughness-length representation to parameterize energy loss in 3-D numerical simulations of large rivers

NASA Astrophysics Data System (ADS)

Sandbach, S. D.; Lane, S. N.; Hardy, R. J.; Amsler, M. L.; Ashworth, P. J.; Best, J. L.; Nicholas, A. P.; Orfeo, O.; Parsons, D. R.; Reesink, A. J. H.; Szupiany, R. N.

2012-12-01

Recent technological advances in remote sensing have enabled investigation of the morphodynamics and hydrodynamics of large rivers. However, measuring topography and flow in these very large rivers is time consuming and thus often constrains the spatial resolution and reach-length scales that can be monitored. Similar constraints exist for computational fluid dynamics (CFD) studies of large rivers, requiring maximization of mesh- or grid-cell dimensions and implying a reduction in the representation of bedform-roughness elements that are of the order of a model grid cell or less, even if they are represented in available topographic data. These "subgrid" elements must be parameterized, and this paper applies and considers the impact of roughness-length treatments that include the effect of bed roughness due to "unmeasured" topography. CFD predictions were found to be sensitive to the roughness-length specification. Model optimization was based on acoustic Doppler current profiler measurements and estimates of the water surface slope for a variety of roughness lengths. This proved difficult as the metrics used to assess optimal model performance diverged due to the effects of large bedforms that are not well parameterized in roughness-length treatments. However, the general spatial flow patterns are effectively predicted by the model. Changes in roughness length were shown to have a major impact upon flow routing at the channel scale. The results also indicate an absence of secondary flow circulation cells in the reached studied, and suggest simpler two-dimensional models may have great utility in the investigation of flow within large rivers.

An Efficient and Imperfect Model for Gravel-Bed Braided River Morphodynamics: Numerical Simulations as Exploratory Tools

NASA Astrophysics Data System (ADS)

Kasprak, A.; Brasington, J.; Hafen, K.; Wheaton, J. M.

2015-12-01

Numerical models that predict channel evolution through time are an essential tool for investigating processes that occur over timescales which render field observation intractable. However, available morphodynamic models generally take one of two approaches to the complex problem of computing morphodynamics, resulting in oversimplification of the relevant physics (e.g. cellular models) or faithful, yet computationally intensive, representations of the hydraulic and sediment transport processes at play. The practical implication of these approaches is that river scientists must often choose between unrealistic results, in the case of the former, or computational demands that render modeling realistic spatiotemporal scales of channel evolution impossible. Here we present a new modeling framework that operates at the timescale of individual competent flows (e.g. floods), and uses a highly-simplified sediment transport routine that moves volumes of material according to morphologically-derived characteristic transport distances, or path lengths. Using this framework, we have constructed an open-source morphodynamic model, termed MoRPHED, which is here applied, and its validity investigated, at timescales ranging from a single event to a decade on two braided rivers in the UK and New Zealand. We do not purport that MoRPHED is the best, nor even an adequate, tool for modeling braided river dynamics at this range of timescales. Rather, our goal in this research is to explore the utility, feasibility, and sensitivity of an event-scale, path-length-based modeling framework for predicting braided river dynamics. To that end, we further explore (a) which processes are naturally emergent and which must be explicitly parameterized in the model, (b) the sensitivity of the model to the choice of particle travel distance, and (c) whether an event-scale model timestep is adequate for producing braided channel dynamics. The results of this research may inform techniques for future morphodynamic modeling that seeks to maximize computational resources while modeling fluvial dynamics at the timescales of change.

Effects of nanoscale aggregation on mechanical properties and local dynamics of precise acid- and ion-containing polymers

NASA Astrophysics Data System (ADS)

Middleton, Luri Robert

Acid- and ion-containing polymers have interchain interactions that alter polymer behavior at the nano, micro, and bulk length scales. Strong secondary-bonds act as thermo-reversible physical crosslinks between chains which drive self-assembly. Tuning theses interactions can modify bulk polymer properties including stiffness, toughness, melt viscosity, resilience, clarity, abrasion resistance and puncture resistance. Furthermore, understanding and improving the relevant factors that control transport properties would have vast implications on developing solid polymer electrolytes (SPEs) for technologically important applications including water desalination, ion exchange membranes and microelectronics. This thesis explores the structure - processing - morphology - property relationships of acid and ionic functionalized polymers. Improvements in synthetic techniques and advancements in characterization methods have enabled new studies of associating polymer systems. Synthesis of entangled, high molecular weight, linear polyethylene (PE) chains functionalized with interacting pendant groups (acidic or ionic) placed periodically along the polymer backbone represent a new class of associating polymers. These polymers with periodic distributions of acid groups are much more homogenous than the commercially available polymers. Previous studies of these polymers with greater structural homogeneity revealed great variety in morphologies of the nano-aggregated polar groups within the non-polar polymer matrix. This thesis correlated the morphologies with bulk properties through real-time X-ray scattering and tensile deformation at a range of temperatures and sample compositions. New, transient morphologies and hierarchical morphologies were observed which coincided with unusual tensile strain hardening. These results indicate that improvements in synthetic control of polymers can enhance physical properties such as tensile strain-hardening, through cooperative bonding between chains. The structural regularity of precise polyethylenes also enables robust comparisons between experiments and computer simulations. At pico- to nano-seconds time scales and length scales of polymer and aggregate dynamics, neutron scattering and molecular dynamics simulations were combined to extend the knowledge of the molecular-level aggregated polymer dynamics. These experiments provide a baseline for future studies of ion-conduction in associating polymer melts.

Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

DOE PAGES

Makwana, K. D.; Zhdankin, V.; Li, H.; ...

2015-04-10

We performed simulations of decaying magnetohydrodynamic (MHD) turbulence with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfvén waves, which interact and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation, whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of k-1.3⊥k⊥-1.3. The kinetic code shows a spectral slope of k-1.5⊥k⊥-1.5 for smallermore » simulation domain, and k-1.3⊥k⊥-1.3 for larger domain. We then estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. The length scales linearly with the driving scale of the turbulence. In the fluid code, their thickness is determined by the grid resolution as there is no explicit diffusivity. In the kinetic code, their thickness is very close to the skin-depth, irrespective of the grid resolution. Finally, this work shows that kinetic codes can reproduce the MHD inertial range dynamics at large scales, while at the same time capturing important kinetic physics at small scales.« less

Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

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

Makwana, K. D.; Zhdankin, V.; Li, H.

We performed simulations of decaying magnetohydrodynamic (MHD) turbulence with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfvén waves, which interact and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation, whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of k-1.3⊥k⊥-1.3. The kinetic code shows a spectral slope of k-1.5⊥k⊥-1.5 for smallermore » simulation domain, and k-1.3⊥k⊥-1.3 for larger domain. We then estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. The length scales linearly with the driving scale of the turbulence. In the fluid code, their thickness is determined by the grid resolution as there is no explicit diffusivity. In the kinetic code, their thickness is very close to the skin-depth, irrespective of the grid resolution. Finally, this work shows that kinetic codes can reproduce the MHD inertial range dynamics at large scales, while at the same time capturing important kinetic physics at small scales.« less

Modelling dynamic changes in blood flow and volume in the cerebral vasculature.

PubMed

Payne, S J; El-Bouri, W K

2018-08-01

The cerebral microvasculature plays a key role in the transport of blood and the delivery of nutrients to the cells that perform brain function. Although recent advances in experimental imaging techniques mean that its structure and function can be interrogated to very small length scales, allowing individual vessels to be mapped to a fraction of 1 μm, these techniques currently remain confined to animal models. In-vivo human data can only be obtained at a much coarser length scale, of order 1 mm, meaning that mathematical models of the microvasculature play a key role in interpreting flow and metabolism data. However, there are close to 10,000 vessels even within a single voxel of size 1 mm 3 . Given the number of vessels present within a typical voxel and the complexity of the governing equations for flow and volume changes, it is computationally challenging to solve these in full, particularly when considering dynamic changes, such as those found in response to neural activation. We thus consider here the governing equations and some of the simplifications that have been proposed in order more rigorously to justify in what generations of blood vessels these approximations are valid. We show that two approximations (neglecting the advection term and assuming a quasi-steady state solution for blood volume) can be applied throughout the cerebral vasculature and that two further approximations (a simple first order differential relationship between inlet and outlet flows and inlet and outlet pressures, and matching of static pressure at nodes) can be applied in vessels smaller than approximately 1 mm in diameter. We then show how these results can be applied in solving flow fields within cerebral vascular networks providing a simplified yet rigorous approach to solving dynamic flow fields and compare the results to those obtained with alternative approaches. We thus provide a framework to model cerebral blood flow and volume within the cerebral vasculature that can be used, particularly at sub human imaging length scales, to provide greater insight into the behaviour of blood flow and volume in the cerebral vasculature. Copyright © 2018 Elsevier Inc. All rights reserved.

Quench dynamics of the three-dimensional U(1) complex field theory: Geometric and scaling characterizations of the vortex tangle.

PubMed

Kobayashi, Michikazu; Cugliandolo, Leticia F

2016-12-01

We present a detailed study of the equilibrium properties and stochastic dynamic evolution of the U(1)-invariant relativistic complex field theory in three dimensions. This model has been used to describe, in various limits, properties of relativistic bosons at finite chemical potential, type II superconductors, magnetic materials, and aspects of cosmology. We characterize the thermodynamic second-order phase transition in different ways. We study the equilibrium vortex configurations and their statistical and geometrical properties in equilibrium at all temperatures. We show that at very high temperature the statistics of the filaments is the one of fully packed loop models. We identify the temperature, within the ordered phase, at which the number density of vortex lengths falls off algebraically and we associate it to a geometric percolation transition that we characterize in various ways. We measure the fractal properties of the vortex tangle at this threshold. Next, we perform infinite rate quenches from equilibrium in the disordered phase, across the thermodynamic critical point, and deep into the ordered phase. We show that three time regimes can be distinguished: a first approach toward a state that, within numerical accuracy, shares many features with the one at the percolation threshold; a later coarsening process that does not alter, at sufficiently low temperature, the fractal properties of the long vortex loops; and a final approach to equilibrium. These features are independent of the reconnection rule used to build the vortex lines. In each of these regimes we identify the various length scales of the vortices in the system. We also study the scaling properties of the ordering process and the progressive annihilation of topological defects and we prove that the time-dependence of the time-evolving vortex tangle can be described within the dynamic scaling framework.

Inferring Upper Ocean Dynamics from Horizontal Wavenumber Spectra in the Southern California Current System

NASA Astrophysics Data System (ADS)

Chereskin, T. K.; Gille, S. T.; Rocha, C. B.; Menemenlis, D.

2016-02-01

At the largest horizontal scales (> 100 km), the surface kinetic energy of the ocean appears dominated by a regime of balanced geostrophic motions. At the smallest scales, it transitions to a regime where unbalanced motions (such as internal waves, mixed-layer instabilities, etc.) dominate the surface kinetic energy. The length scale at which the transition occurs depends on the relative energies of balanced and unbalanced motions, which in turn display significant geographic variability. Wavenumber spectra in the upper ocean have been hypothesized to have slopes consistent with either quasi-geostrophic (QG) or surface quasi-geostrophic (SQG) theory. In previous analyses of repeat-track shipboard acoustic Doppler Current profiler (ADCP) velocity observations in the Gulf Stream and the Antarctic Circumpolar Current, spectral slopes were more consistent with QG than SQG theory for length scales between 40 km and 200 km. For scales less than 40 km, the spectra deviated from both QG and SQG theory, and this was attributed in part to internal wave effects. A spectral Helmholtz decomposition was used to split the kinetic energy spectra into rotational and divergent components, identified with balanced and ageostrophic motions, respectively. The California Current System (CCS) provides a contrasting environment characterized by a weak mean flow and an energetic meso- and submeso- scale. It is a nonlinear regime where the amplitude of eddies can be as large as the total steric height increase across the California Current, and hence southward flow in the CCS can, and often is, disrupted by its eddies. This study uses 10 years of shipboard ADCP observations collected on the quarterly cruises of the California Cooperative Oceanic Fisheries Investigations. Horizontal wavenumber spectra from 36 cruises along 6 repeated tracks in the southern CCS that extend from the coast to the subtropical gyre are used to diagnose the dominant governing dynamics at meso- to submeso- scales (10-200 km), with particular attention to the partition into balanced and ageostrophic flows.

Formation and field-driven dynamics of nematic spheroids.

PubMed

Fu, Fred; Abukhdeir, Nasser Mohieddin

2017-07-19

Unlike the canonical application of liquid crystals (LCs), LC displays, emerging technologies based on LC materials are increasingly leveraging the presence of nanoscale defects. The inherent nanoscale characteristics of LC defects present both significant opportunities as well as barriers for the application of this fascinating class of materials. Simulation-based approaches to the study of the effects of confinement and interface anchoring conditions on LC domains has resulted in significant progress over the past decade, where simulations are now able to access experimentally-relevant length scales while simultaneously capturing nanoscale defect structures. In this work, continuum simulations were performed in order to study the dynamics of micron-scale nematic LC spheroids of varying shape. Nematic spheroids are one of the simplest inherently defect-containing LC structures and are relevant to polymer-dispersed LC-based "smart" window technology. Simulation results include nematic phase formation and external field-switching dynamics of nematic spheroids ranging in shape from oblate to prolate. Results include both qualitative and quantitative insight into the complex coupling of nanoscale defect dynamics and structure transitions to micron-scale reorientation. Dynamic mechanisms are presented and related to structural transitions in LC defects present in the nematic domain. Domain-averaged metrics including order parameters and response times are determined for a range of experimentally-accessible electric field strengths. These results have both fundamental and technological relevance, in that increased understanding of LC dynamics in the presence of defects is a key barrier to continued advancement in the field.

Nonconservative dynamics in long atomic wires

NASA Astrophysics Data System (ADS)

Cunningham, Brian; Todorov, Tchavdar N.; Dundas, Daniel

2014-09-01

The effect of nonconservative current-induced forces on the ions in a defect-free metallic nanowire is investigated using both steady-state calculations and dynamical simulations. Nonconservative forces were found to have a major influence on the ion dynamics in these systems, but their role in increasing the kinetic energy of the ions decreases with increasing system length. The results illustrate the importance of nonconservative effects in short nanowires and the scaling of these effects with system size. The dependence on bias and ion mass can be understood with the help of a simple pen and paper model. This material highlights the benefit of simple preliminary steady-state calculations in anticipating aspects of brute-force dynamical simulations, and provides rule of thumb criteria for the design of stable quantum wires.

Impact analysis of two kinds of failure strategies in Beijing road transportation network

NASA Astrophysics Data System (ADS)

Zhang, Zundong; Xu, Xiaoyang; Zhang, Zhaoran; Zhou, Huijuan

The Beijing road transportation network (BRTN), as a large-scale technological network, exhibits very complex and complicate features during daily periods. And it has been widely highlighted that how statistical characteristics (i.e. average path length and global network efficiency) change while the network evolves. In this paper, by using different modeling concepts, three kinds of network models of BRTN namely the abstract network model, the static network model with road mileage as weights and the dynamic network model with travel time as weights — are constructed, respectively, according to the topological data and the real detected flow data. The degree distribution of the three kinds of network models are analyzed, which proves that the urban road infrastructure network and the dynamic network behavior like scale-free networks. By analyzing and comparing the important statistical characteristics of three models under random attacks and intentional attacks, it shows that the urban road infrastructure network and the dynamic network of BRTN are both robust and vulnerable.

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials.

PubMed

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun; Wang, Bei; Bremer, Peer-Timo; Papka, Michael E; Curtiss, Larry A; Pascucci, Valerio

2016-01-01

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials

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

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun

2016-01-01

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermallymore » annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.« less

Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials

DOE PAGES

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun; ...

2016-01-31

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermallymore » annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Lastly, our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.« less

Influence of an amorphous wall on the distribution of localized excitations in a colloidal glass-forming liquid

NASA Astrophysics Data System (ADS)

Gokhale, Shreyas; Hima Nagamanasa, K.; Sood, A. K.; Ganapathy, Rajesh

2016-07-01

Elucidating the nature of the glass transition has been the holy grail of condensed matter physics and statistical mechanics for several decades. A phenomenological aspect that makes glass formation a conceptually formidable problem is that structural and dynamic correlations in glass-forming liquids are too subtle to be captured at the level of conventional two-point functions. As a consequence, a host of theoretical techniques, such as quenched amorphous configurations of particles, have been devised and employed in simulations and colloid experiments to gain insights into the mechanisms responsible for these elusive correlations. Very often, though, the analysis of spatio-temporal correlations is performed in the context of a single theoretical framework, and critical comparisons of microscopic predictions of competing theories are thereby lacking. Here, we address this issue by analysing the distribution of localized excitations, which are building blocks of relaxation as per the dynamical facilitation (DF) theory, in the presence of an amorphous wall, a construct motivated by the random first-order transition theory (RFOT). We observe that spatial profiles of the concentration of excitations exhibit complex features such as non-monotonicity and oscillations. Moreover, the smoothly varying part of the concentration profile yields a length scale {ξc} , which we compare with a previously computed length scale {ξ\\text{dyn}} . Our results suggest a method to assess the role of dynamical facilitation in governing structural relaxation in glass-forming liquids.

The Measurement of Unsteady Surface Pressure Using a Remote Microphone Probe.

PubMed

Guan, Yaoyi; Berntsen, Carl R; Bilka, Michael J; Morris, Scott C

2016-12-03

Microphones are widely applied to measure pressure fluctuations at the walls of solid bodies immersed in turbulent flows. Turbulent motions with various characteristic length scales can result in pressure fluctuations over a wide frequency range. This property of turbulence requires sensing devices to have sufficient sensitivity over a wide range of frequencies. Furthermore, the small characteristic length scales of turbulent structures require small sensing areas and the ability to place the sensors in very close proximity to each other. The complex geometries of the solid bodies, often including large surface curvatures or discontinuities, require the probe to have the ability to be set up in very limited spaces. The development of a remote microphone probe, which is inexpensive, consistent, and repeatable, is described in the present communication. It allows for the measurement of pressure fluctuations with high spatial resolution and dynamic response over a wide range of frequencies. The probe is small enough to be placed within the interior of typical wind tunnel models. The remote microphone probe includes a small, rigid, and hollow tube that penetrates the model surface to form the sensing area. This tube is connected to a standard microphone, at some distance away from the surface, using a "T" junction. An experimental method is introduced to determine the dynamic response of the remote microphone probe. In addition, an analytical method for determining the dynamic response is described. The analytical method can be applied in the design stage to determine the dimensions and properties of the RMP components.

Diffuse-charge dynamics of ionic liquids in electrochemical systems.

PubMed

Zhao, Hui

2011-11-01

We employ a continuum theory of solvent-free ionic liquids accounting for both short-range electrostatic correlations and steric effects (finite ion size) [Bazant et al., Phys. Rev. Lett. 106, 046102 (2011)] to study the response of a model microelectrochemical cell to a step voltage. The model problem consists of a 1-1 symmetric ionic liquid between two parallel blocking electrodes, neglecting any transverse transport phenomena. Matched asymptotic expansions in the limit of thin double layers are applied to analyze the resulting one-dimensional equations and study the overall charge-time relation in the weakly nonlinear regime. One important conclusion is that our simple scaling analysis suggests that the length scale √(λ*(D)l*(c)) accurately characterizes the double-layer structure of ionic liquids with strong electrostatic correlations where l*(c) is the electrostatic correlation length (in contrast, the Debye screening length λ*(D) is the primary double-layer length for electrolytes) and the response time of λ(D)(*3/2)L*/(D*l(c)(1/2)) (not λ*(D)L*/D* that is the primary charging time of electrolytes) is the correct charging time scale of ionic liquids with strong electrostatic correlations where D* is the diffusivity and L* is the separation length of the cell. With these two new scales, data of both electric potential versus distance from the electrode and the total diffuse charge versus time collapse onto each individual master curve in the presence of strong electrostatic correlations. In addition, the dependance of the total diffuse charge on steric effects, short-range correlations, and driving voltages is thoroughly examined. The results from the asymptotic analysis are compared favorably with those from full numerical simulations. Finally, the absorption of excess salt by the double layer creates a depletion region outside the double layer. Such salt depletion may bring a correction to the leading order terms and break down the weakly nonlinear analysis. A criterion which justifies the weakly nonlinear analysis is verified with numerical simulations.

Money circulation networks reveal emerging geographical communities

NASA Astrophysics Data System (ADS)

Brockmann, D.; Theis, F.; David, V.

2008-03-01

Geographical communities and their boundaries are key determinants of various spatially extended dynamical phenomena. Examples are migration dynamics of species, the spread of infectious diseases, bioinvasive processes, and the spatial evolution of language. We address the question to what extend multiscale human transportation networks encode geographical community structures, how they differ from geopolitical classifications, whether they are spatially coherent, and analyse their structure as a function of length scale. Our analysis is based on a proxy network for human transportation obtained from the geographic circulation of more than 10 million dollar bills in the United States recorded at the bill tracking website www.wheresgeorge.com. The data extends that of a previous study (Brockmann et al., Nature 2006) on the discovery of scaling laws of human travel by an order of magnitude and permits an approach to multiscale human transportation from a network perspective.

Molecular dynamics of shock loading of metals with defects

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

Belak, J.F.

1997-12-31

The finite rise time of shock waves in metals is commonly attributed to dissipative or viscous behavior of the metal. This viscous or plastic behavior is commonly attributed to the motion of defects such as dislocations. Despite this intuitive understanding, the experimental observation of defect motion or nucleation during shock loading has not been possible due to the short time scales involved. Molecular dynamics modeling with realistic interatomic potentials can provide some insight into defect motion during shock loading. However, until quite recently, the length scale required to accurately represent a metal with defects has been beyond the scope ofmore » even the most powerful supercomputers. Here, the author presents simulations of the shock response of single defects and indicate how simulation might provide some insight into the shock loading of metals.« less

Femtosecond x-ray scattering study of ultrafast photoinduced structural dynamics in solvated [ Co ( terpy ) 2 ] 2 +

DOE PAGES

Biasin, Elisa; van Driel, Tim Brandt; Kjær, Kasper S.; ...

2016-06-30

Here, we study the structural dynamics of photoexcited [Co(terpy) 2] 2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows that the photoexcitation event leads to elongation of the Co-N bonds, followed by coherent Co-N bond length oscillations arising from the impulsive excitation of a vibrational mode dominated by the symmetrical stretch of all six Co-N bonds. This mode has a period of 0.33 ps and decays on a subpicosecond time scale. We find that the equilibrium bond-elongated structure of themore » high spin state is established on a single-picosecond time scale and that this state has a lifetime of ~7 ps.« less

Pattern formation in individual-based systems with time-varying parameters

NASA Astrophysics Data System (ADS)

Ashcroft, Peter; Galla, Tobias

2013-12-01

We study the patterns generated in finite-time sweeps across symmetry-breaking bifurcations in individual-based models. Similar to the well-known Kibble-Zurek scenario of defect formation, large-scale patterns are generated when model parameters are varied slowly, whereas fast sweeps produce a large number of small domains. The symmetry breaking is triggered by intrinsic noise, originating from the discrete dynamics at the microlevel. Based on a linear-noise approximation, we calculate the characteristic length scale of these patterns. We demonstrate the applicability of this approach in a simple model of opinion dynamics, a model in evolutionary game theory with a time-dependent fitness structure, and a model of cell differentiation. Our theoretical estimates are confirmed in simulations. In further numerical work, we observe a similar phenomenon when the symmetry-breaking bifurcation is triggered by population growth.

Tropical atmospheric circulations with humidity effects.

PubMed

Hsia, Chun-Hsiung; Lin, Chang-Shou; Ma, Tian; Wang, Shouhong

2015-01-08

The main objective of this article is to study the effect of the moisture on the planetary scale atmospheric circulation over the tropics. The modelling we adopt is the Boussinesq equations coupled with a diffusive equation of humidity, and the humidity-dependent heat source is modelled by a linear approximation of the humidity. The rigorous mathematical analysis is carried out using the dynamic transition theory. In particular, we obtain mixed transitions, also known as random transitions, as described in Ma & Wang (2010 Discrete Contin. Dyn. Syst. 26 , 1399-1417. (doi:10.3934/dcds.2010.26.1399); 2011 Adv. Atmos. Sci. 28 , 612-622. (doi:10.1007/s00376-010-9089-0)). The analysis also indicates the need to include turbulent friction terms in the model to obtain correct convection scales for the large-scale tropical atmospheric circulations, leading in particular to the right critical temperature gradient and the length scale for the Walker circulation. In short, the analysis shows that the effect of moisture lowers the magnitude of the critical thermal Rayleigh number and does not change the essential characteristics of dynamical behaviour of the system.

Temporal scaling in information propagation.

PubMed

Huang, Junming; Li, Chao; Wang, Wen-Qiang; Shen, Hua-Wei; Li, Guojie; Cheng, Xue-Qi

2014-06-18

For the study of information propagation, one fundamental problem is uncovering universal laws governing the dynamics of information propagation. This problem, from the microscopic perspective, is formulated as estimating the propagation probability that a piece of information propagates from one individual to another. Such a propagation probability generally depends on two major classes of factors: the intrinsic attractiveness of information and the interactions between individuals. Despite the fact that the temporal effect of attractiveness is widely studied, temporal laws underlying individual interactions remain unclear, causing inaccurate prediction of information propagation on evolving social networks. In this report, we empirically study the dynamics of information propagation, using the dataset from a population-scale social media website. We discover a temporal scaling in information propagation: the probability a message propagates between two individuals decays with the length of time latency since their latest interaction, obeying a power-law rule. Leveraging the scaling law, we further propose a temporal model to estimate future propagation probabilities between individuals, reducing the error rate of information propagation prediction from 6.7% to 2.6% and improving viral marketing with 9.7% incremental customers.

Temporal scaling in information propagation

NASA Astrophysics Data System (ADS)

Huang, Junming; Li, Chao; Wang, Wen-Qiang; Shen, Hua-Wei; Li, Guojie; Cheng, Xue-Qi

2014-06-01

For the study of information propagation, one fundamental problem is uncovering universal laws governing the dynamics of information propagation. This problem, from the microscopic perspective, is formulated as estimating the propagation probability that a piece of information propagates from one individual to another. Such a propagation probability generally depends on two major classes of factors: the intrinsic attractiveness of information and the interactions between individuals. Despite the fact that the temporal effect of attractiveness is widely studied, temporal laws underlying individual interactions remain unclear, causing inaccurate prediction of information propagation on evolving social networks. In this report, we empirically study the dynamics of information propagation, using the dataset from a population-scale social media website. We discover a temporal scaling in information propagation: the probability a message propagates between two individuals decays with the length of time latency since their latest interaction, obeying a power-law rule. Leveraging the scaling law, we further propose a temporal model to estimate future propagation probabilities between individuals, reducing the error rate of information propagation prediction from 6.7% to 2.6% and improving viral marketing with 9.7% incremental customers.

Hierarchical organization as a diagnostic approach to volcano mechanics: Validation on Piton de la Fournaise

NASA Astrophysics Data System (ADS)

Grasso, J. R.; Bachèlery, P.

Self-organized systems are often used to describe natural phenomena where power laws and scale invariant geometry are observed. The Piton de la Fournaise volcano shows power-law behavior in many aspects. These include the temporal distribution of eruptions, the frequency-size distributions of induced earthquakes, dikes, fissures, lava flows and interflow periods, all evidence of self-similarity over a finite scale range. We show that the bounds to scale-invariance can be used to derive geomechanical constraints on both the volcano structure and the volcano mechanics. We ascertain that the present magma bodies are multi-lens reservoirs in a quasi-eruptive condition, i.e. a marginally critical state. The scaling organization of dynamic fluid-induced observables on the volcano, such as fluid induced earthquakes, dikes and surface fissures, appears to be controlled by underlying static hierarchical structure (geology) similar to that proposed for fluid circulations in human physiology. The emergence of saturation lengths for the scalable volcanic observable argues for the finite scalability of complex naturally self-organized critical systems, including volcano dynamics.

Effect of double layers on magnetosphere-ionosphere coupling

NASA Technical Reports Server (NTRS)

Lysak, Robert L.; Hudson, Mary K.

1987-01-01

The dynamic aspects of auroral current structures are reviewed with emphasis on consequences for models of microscopic turbulence (MT). A number of models of MT are introduced into a large-scale model of Alfven wave propagation to determine the effect of various models on the overall structure of auroral currents. The effect of a double layer (DL) electric field which scales with the plasma temperature and the Debye length is compared with the effect of anomalous resistivity due to electrostatic ion cyclotron turbulence in which the electric field scales with the magnetic field strength. It is shown that the DL model is less diffusive than the resistive model, indicating the possibility of narrow intense current structures.

EDITORIAL: Fracture: from the atomic to the geophysical scale Fracture: from the atomic to the geophysical scale

NASA Astrophysics Data System (ADS)

Bouchaud, Elisabeth; Soukiassian, Patrick

2009-11-01

Although fracture is a very common experience in every day life, it still harbours many unanswered questions. New avenues of investigation arise concerning the basic mechanisms leading to deformation and failure in heterogeneous materials, particularly in non-metals. The processes involved are even more complex when plasticity, thermal fluctuations or chemical interactions between the material and its environment introduce a specific time scale. Sub-critical failure, which may be reached at unexpectedly low loads, is particularly important for silicate glasses. Another source of complications originates from dynamic fracture, when loading rates become so high that the acoustic waves produced by the crack interact with the material heterogeneities, in turn producing new waves that modify the propagation. Recent progress in experimental techniques, allowing one to test and probe materials at sufficiently small length or time scales or in three dimensions, has led to a quantitative understanding of the physical processes involved. In parallel, simulations have also progressed, by extending the time and length scales they are able to reach, and thus attaining experimentally accessible conditions. However, one central question remains the inclusion of these basic mechanisms into a statistical description. This is not an easy task, mostly because of the strong stress gradients present at the tip of a crack, and because the averaging of fracture properties over a heterogeneous material, containing more or less brittle phases, requires rare event statistics. Substantial progress has been made in models and simulations based on accurate experiments. From these models, scaling laws have been derived, linking the behaviour at a micro- or even nano-scale to the macroscopic and even to geophysical scales. The reviews in this Cluster Issue of Journal of Physics D: Applied Physics cover several of these important topics, including the physical processes in fracture mechanisms, the sub-critical failure issue, the dynamical fracture propagation, and the scaling laws from the micro- to the geophysical scales. Achievements and progress are reported, and the many open questions are discussed, which should provide a sound basis for present and future prospects.

Behavior and dynamics of bubble breakup in gas pipeline leaks and accidental subsea oil well blowouts.

PubMed

Wang, Binbin; Socolofsky, Scott A; Lai, Chris C K; Adams, E Eric; Boufadel, Michel C

2018-06-01

Subsea oil well blowouts and pipeline leaks release oil and gas to the environment through vigorous jets. Predicting the breakup of the released fluids in oil droplets and gas bubbles is critical to predict the fate of petroleum compounds in the marine water column. To predict the gas bubble size in oil well blowouts and pipeline leaks, we observed and quantified the flow behavior and breakup process of gas for a wide range of orifice diameters and flow rates. Flow behavior at the orifice transitions from pulsing flow to continuous discharge as the jet crosses the sonic point. Breakup dynamics transition from laminar to turbulent at a critical value of the Weber number. Very strong pure gas jets and most gas/liquid co-flowing jets exhibit atomization breakup. Bubble sizes in the atomization regime scale with the jet-to-plume transition length scale and follow -3/5 power-law scaling for a mixture Weber number. Copyright © 2018 Elsevier Ltd. All rights reserved.

Particle dynamics in a viscously decaying cat's eye: The effect of finite Schmidt numbers

NASA Astrophysics Data System (ADS)

Newton, P. K.; Meiburg, Eckart

1991-05-01

The dynamics and mixing of passive marker particles for the model problem of a decaying cat's eye flow is studied. The flow field corresponds to Stuart's one-parameter family of solutions [J. Fluid Mech. 29, 417 (1967)]. It is time dependent as a result of viscosity, which is modeled by allowing the free parameter to depend on time according to the self-similar solution of the Navier-Stokes equations for an isolated point vortex. Particle diffusion is numerically simulated by a random walk model. While earlier work had shown that, for small values of time over Reynolds number t/Re≪1, the interval length characterizing the formation of lobes of fluid escaping from the cat's eye scales as Re-1/2, the present study shows that, for the case of diffusive effects and t/Pe≪1, the scaling follows Pe-1/4. A simple argument, taking into account streamline convergence and divergence in different parts of the flow field, explains the Pe-1/4 scaling.

Comparison of Large eddy dynamo simulation using dynamic sub-grid scale (SGS) model with a fully resolved direct simulation in a rotating spherical shell

NASA Astrophysics Data System (ADS)

Matsui, H.; Buffett, B. A.

2017-12-01

The flow in the Earth's outer core is expected to have vast length scale from the geometry of the outer core to the thickness of the boundary layer. Because of the limitation of the spatial resolution in the numerical simulations, sub-grid scale (SGS) modeling is required to model the effects of the unresolved field on the large-scale fields. We model the effects of sub-grid scale flow and magnetic field using a dynamic scale similarity model. Four terms are introduced for the momentum flux, heat flux, Lorentz force and magnetic induction. The model was previously used in the convection-driven dynamo in a rotating plane layer and spherical shell using the Finite Element Methods. In the present study, we perform large eddy simulations (LES) using the dynamic scale similarity model. The scale similarity model is implement in Calypso, which is a numerical dynamo model using spherical harmonics expansion. To obtain the SGS terms, the spatial filtering in the horizontal directions is done by taking the convolution of a Gaussian filter expressed in terms of a spherical harmonic expansion, following Jekeli (1981). A Gaussian field is also applied in the radial direction. To verify the present model, we perform a fully resolved direct numerical simulation (DNS) with the truncation of the spherical harmonics L = 255 as a reference. And, we perform unresolved DNS and LES with SGS model on coarser resolution (L= 127, 84, and 63) using the same control parameter as the resolved DNS. We will discuss the verification results by comparison among these simulations and role of small scale fields to large scale fields through the role of the SGS terms in LES.

On the self-preservation of turbulent jet flows with variable viscosity

NASA Astrophysics Data System (ADS)

Danaila, Luminita; Gauding, Michael; Varea, Emilien; Turbulence; mixing Team

2017-11-01

The concept of self-preservation has played an important role in shaping the understanding of turbulent flows. The assumption of complete self-preservation imposes certain constrains on the dynamics of the flow, allowing to express one-point or two-point statistics by choosing an appropriate unique length scale. Determining this length scale and its scaling is of high relevance for modeling. In this work, we study turbulent jet flows with variable viscosity from the self-preservation perspective. Turbulent flows encountered in engineering and environmental applications are often characterized by fluctuations of viscosity resulting for instance from variations of temperature or species composition. Starting from the transport equation for the moments of the mixture fraction increment, constraints for self-preservation are derived. The analysis is based on direct numerical simulations of turbulent jet flows where the viscosity between host and jet fluid differs. It is shown that fluctuations of viscosity do not affect the decay exponents of the turbulent energy or the dissipation but modify the scaling of two-point statistics in the dissipative range. Moreover, the analysis reveals that complete self-preservation in turbulent flows with variable viscosity cannot be achieved. Financial support from Labex EMC3 and FEDER is gratefully acknowledged.

Can the scaling behavior of electric conductivity be used to probe the self-organizational changes in solution with respect to the ionic liquid structure? The case of [C8MIM][NTf2].

PubMed

Paluch, Marian; Wojnarowska, Zaneta; Goodrich, Peter; Jacquemin, Johan; Pionteck, Jürgen; Hensel-Bielowka, Stella

2015-08-28

Electrical conductivity of the supercooled ionic liquid [C8MIM][NTf2], determined as a function of temperature and pressure, highlights strong differences in its ionic transport behavior between low and high temperature regions. To date, the crossover effect which is very well known for low molecular van der Waals liquids has been rarely described for classical ionic liquids. This finding highlights that the thermal fluctuations could be dominant mechanisms driving the dramatic slowing down of ion motions near Tg. An alternative way to analyze separately low and high temperature dc-conductivity data using a density scaling approach was then proposed. Based on which a common value of the scaling exponent γ = 2.4 was obtained, indicating that the applied density scaling is insensitive to the crossover effect. By comparing the scaling exponent γ reported herein along with literature data for other ionic liquids, it appears that γ decreases by increasing the alkyl chain length on the 1-alkyl-3-methylimidazolium-based ionic liquids. This observation may be related to changes in the interaction between ions in solution driven by an increase in the van der Waals type interaction by increasing the alkyl chain length on the cation. This effect may be related to changes in the ionic liquid nanostructural organization with the alkyl chain length on the cation as previously reported in the literature based on molecular dynamic simulations. In other words, the calculated scaling exponent γ may be then used as a key parameter to probe the interaction and/or self-organizational changes in solution with respect to the ionic liquid structure.

Nanorod Mobility within Entangled Wormlike Micelle Solutions

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

Lee, Jonghun; Grein-Iankovski, Aline; Narayanan, Suresh

In the semi-dilute regime, wormlike micelles form an isotropic entangled microstructure that is similar to that of an entangled polymer solution with a characteristic, nanometer-scale entanglement mesh size. We report a combined x-ray photon correlation spectroscopy (XPCS) and rheology study to investigate the translational dynamics of gold nanorods in semi-dilute solutions of entangled wormlike micelles formed by the surfactant cetylpyridinium chloride (CPyCl) and the counter-ion sodium salicylate (NaSal). The CPyCl concentration is varied to tune the entanglement mesh size over a range that spans from approximately equal to the nanorod diameter to larger than the nanorod length. The NaSal concentrationmore » is varied along with the CPyCl concentration so that the solutions have the maximum viscosity for given CPyCl concentration. On short time scales the nanorods are localized on a length scale matching that expected from the high-frequency elastic modulus of the solutions as long as the mesh size is smaller than the rod length. On longer time scales, the nanorods undergo free diffusion. At the highest CPyCl concentrations, the nanorod diffusivity approaches the value expected based on the macroscopic viscosity of the solutions, but it increases with decreasing CPyCl concentration more rapidly than expected from the macroscopic viscosity. A recent model by Cai et al. [Cai, L.-H.; Panyukov, S.; Rubinstein, M. Macromolecules 2015, 48, 847-862.] for nanoparticle “hopping” diffusion in entangled polymer solutions accounts quantitatively for this enhanced diffusivity.« less

Nanorod Mobility within Entangled Wormlike Micelle Solutions

DOE PAGES

Lee, Jonghun; Grein-Iankovski, Aline; Narayanan, Suresh; ...

2016-12-20

In the semi-dilute regime, wormlike micelles form an isotropic entangled microstructure that is similar to that of an entangled polymer solution with a characteristic, nanometer-scale entanglement mesh size. We report a combined x-ray photon correlation spectroscopy (XPCS) and rheology study to investigate the translational dynamics of gold nanorods in semi-dilute solutions of entangled wormlike micelles formed by the surfactant cetylpyridinium chloride (CPyCl) and the counter-ion sodium salicylate (NaSal). The CPyCl concentration is varied to tune the entanglement mesh size over a range that spans from approximately equal to the nanorod diameter to larger than the nanorod length. The NaSal concentrationmore » is varied along with the CPyCl concentration so that the solutions have the maximum viscosity for given CPyCl concentration. On short time scales the nanorods are localized on a length scale matching that expected from the high-frequency elastic modulus of the solutions as long as the mesh size is smaller than the rod length. On longer time scales, the nanorods undergo free diffusion. At the highest CPyCl concentrations, the nanorod diffusivity approaches the value expected based on the macroscopic viscosity of the solutions, but it increases with decreasing CPyCl concentration more rapidly than expected from the macroscopic viscosity. A recent model by Cai et al. [Cai, L.-H.; Panyukov, S.; Rubinstein, M. Macromolecules 2015, 48, 847-862.] for nanoparticle “hopping” diffusion in entangled polymer solutions accounts quantitatively for this enhanced diffusivity.« less

Sequence-dependent nanometer-scale conformational dynamics of individual RecBCD–DNA complexes

PubMed Central

Carter, Ashley R.; Seaberg, Maasa H.; Fan, Hsiu-Fang; Sun, Gang; Wilds, Christopher J.; Li, Hung-Wen; Perkins, Thomas T.

2016-01-01

RecBCD is a multifunctional enzyme that possesses both helicase and nuclease activities. To gain insight into the mechanism of its helicase function, RecBCD unwinding at low adenosine triphosphate (ATP) (2–4 μM) was measured using an optical-trapping assay featuring 1 base-pair (bp) precision. Instead of uniformly sized steps, we observed forward motion convolved with rapid, large-scale (∼4 bp) variations in DNA length. We interpret this motion as conformational dynamics of the RecBCD–DNA complex in an unwinding-competent state, arising, in part, by an enzyme-induced, back-and-forth motion relative to the dsDNA that opens and closes the duplex. Five observations support this interpretation. First, these dynamics were present in the absence of ATP. Second, the onset of the dynamics was coupled to RecBCD entering into an unwinding-competent state that required a sufficiently long 5′ strand to engage the RecD helicase. Third, the dynamics were modulated by the GC-content of the dsDNA. Fourth, the dynamics were suppressed by an engineered interstrand cross-link in the dsDNA that prevented unwinding. Finally, these dynamics were suppressed by binding of a specific non-hydrolyzable ATP analog. Collectively, these observations show that during unwinding, RecBCD binds to DNA in a dynamic mode that is modulated by the nucleotide state of the ATP-binding pocket. PMID:27220465

Front tracking based modeling of the solid grain growth on the adaptive control volume grid

NASA Astrophysics Data System (ADS)

Seredyński, Mirosław; Łapka, Piotr

2017-07-01

The paper presents the micro-scale model of unconstrained solidification of the grain immersed in under-cooled liquid, based on the front tracking approach. For this length scale, the interface tracked through the domain is meant as the solid-liquid boundary. To prevent generation of huge meshes the energy transport equation is discretized on the adaptive control volume (c.v.) mesh. The coupling of dynamically changing mesh and moving front position is addressed. Preliminary results of simulation of a test case, the growth of single grain, are presented and discussed.

High-speed nanoscale characterization of dewetting via dynamic transmission electron microscopy

NASA Astrophysics Data System (ADS)

Hihath, Sahar; Santala, Melissa K.; Campbell, Geoffrey; van Benthem, Klaus

2016-08-01

The dewetting of thin films can occur in either the solid or the liquid state for which different mass transport mechanisms are expected to control morphological changes. Traditionally, dewetting dynamics have been examined on time scales between several seconds to hours, and length scales ranging between nanometers and millimeters. The determination of mass transport mechanisms on the nanoscale, however, requires nanoscale spatial resolution and much shorter time scales. This study reports the high-speed observation of dewetting phenomena for kinetically constrained Ni thin films on crystalline SrTiO3 substrates. Movie-mode Dynamic Transmission Electron Microscopy (DTEM) was used for high-speed image acquisition during thin film dewetting at different temperatures. DTEM imaging confirmed that the initial stages of film agglomeration include edge retraction, hole formation, and growth. Finite element modeling was used to simulate temperature distributions within the DTEM samples after laser irradiation with different energies. For pulsed laser irradiation at 18 μJ, experimentally observed hole growth suggests that Marangoni flow dominates hole formation in the liquid nickel film. After irradiation with 13.8 μJ, however, the observations suggest that dewetting was initiated by nucleation of voids followed by hole growth through solid-state surface diffusion.

Nanoposition sensors with superior linear response to position and unlimited travel ranges

NASA Astrophysics Data System (ADS)

Lee, Sheng-Chiang; Peters, Randall D.

2009-04-01

With the advancement in nanotechnology, the ability of positioning/measuring at subnanometer scale has been one of the most critical issues for the nanofabrication industry and researchers using scanning probe microscopy. Commercial nanopositioners have achieved direct measurements at the scale of 0.01 nm with capacitive sensing metrology. However, the commercial sensors have small dynamic ranges (up to only a few hundred micrometers) and are relatively large in size (centimeters in the transverse directions to the motion), which is necessary for healthy signal detections but making it difficult to use on smaller devices. This limits applications in which large materials (on the scale of centimeters or greater) are handled with needs of subnanometer resolutions. What has been done in the past is to combine the fine and coarse translation stages with different dynamic ranges to simultaneously achieve long travel range and high spatial resolution. In this paper, we present a novel capacitive position sensing metrology with ultrawide dynamic range from subnanometer to literally any practically desired length for a translation stage. This sensor will greatly simplify the task and enhance the performance of direct metrology in a hybrid translational stage covering translation tasks from subnanometer to centimeters.

Global Particle-in-Cell Simulations of Mercury's Magnetosphere

NASA Astrophysics Data System (ADS)

Schriver, D.; Travnicek, P. M.; Lapenta, G.; Amaya, J.; Gonzalez, D.; Richard, R. L.; Berchem, J.; Hellinger, P.

2017-12-01

Spacecraft observations of Mercury's magnetosphere have shown that kinetic ion and electron particle effects play a major role in the transport, acceleration, and loss of plasma within the magnetospheric system. Kinetic processes include reconnection, the breakdown of particle adiabaticity and wave-particle interactions. Because of the vast range in spatial scales involved in magnetospheric dynamics, from local electron Debye length scales ( meters) to solar wind/planetary magnetic scale lengths (tens to hundreds of planetary radii), fully self-consistent kinetic simulations of a global planetary magnetosphere remain challenging. Most global simulations of Earth's and other planet's magnetosphere are carried out using MHD, enhanced MHD (e.g., Hall MHD), hybrid, or a combination of MHD and particle in cell (PIC) simulations. Here, 3D kinetic self-consistent hybrid (ion particle, electron fluid) and full PIC (ion and electron particle) simulations of the solar wind interaction with Mercury's magnetosphere are carried out. Using the implicit PIC and hybrid simulations, Mercury's relatively small, but highly kinetic magnetosphere will be examined to determine how the self-consistent inclusion of electrons affects magnetic reconnection, particle transport and acceleration of plasma at Mercury. Also the spatial and energy profiles of precipitating magnetospheric ions and electrons onto Mercury's surface, which can strongly affect the regolith in terms of space weathering and particle outflow, will be examined with the PIC and hybrid codes. MESSENGER spacecraft observations are used both to initiate and validate the global kinetic simulations to achieve a deeper understanding of the role kinetic physics play in magnetospheric dynamics.

Coalescence of Magnetic Islands in the low resistivity Hall MHD Regime.

NASA Astrophysics Data System (ADS)

Knoll, D. A.; Chacon, L.; Simakov, A. N.

2006-10-01

We revisit the well-known problem of the coalescence of magnetic islands in the context of Hall MHD. Unlike previous work, we focus on regimes of small resistivity (S ˜10^6) and where the ion skin depth diL (system size). These conditions are of relevance, for instance, in the solar corona and the earth's magnetotail. We aim to address under which conditions such systems can exhibit fast reconnection. First, we revisit the resistive MHD problem to further understand the well-known sloshing result. Next, the interaction between the ion inertial length, di, and the dynamically evolving current sheet scale length, (δJ), is established. Initially, diδJ. If η is such that (δJ) dynamically thins down to di prior to the well-known sloshing phenomena, then sloshing is avoided. This results in peak reconnection rates which are η-independent and scale as √di. However, if di is small enough that resistivity prevents (δJ) from thinning down to this scale prior to sloshing, then reconnection (and sloshing) proceeds as in the resistive MHD model. Finally, we discuss our development of a semi-analytical model to describe the well-known sloshing result in the resistive MHD model, and our plans to extend it to Hall MHD. D. A. Knoll, L. Chac'on, Phys. Plasmas, 13 (3), p.032307 (2006). D. A. Knoll, L. Chac'on, Phys. Rev. Lett., 96, 135001 (2006). A. Simakov, L. Chac'on, D. A. Knoll, Phys. Plasmas, accepted (2006).

Multiscale modeling and simulation of microtubule-motor-protein assemblies

NASA Astrophysics Data System (ADS)

Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; Betterton, M. D.; Shelley, Michael J.

2015-12-01

Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate-consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation.

Multiscale modeling and simulation of microtubule-motor-protein assemblies.

PubMed

Gao, Tong; Blackwell, Robert; Glaser, Matthew A; Betterton, M D; Shelley, Michael J

2015-01-01

Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate-consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation.

Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules.

PubMed

Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir; Roitberg, Adrian E; Tretiak, Sergei

2011-05-12

Nonadiabatic dynamics generally defines the entire evolution of electronic excitations in optically active molecular materials. It is commonly associated with a number of fundamental and complex processes such as intraband relaxation, energy transfer, and light harvesting influenced by the spatial evolution of excitations and transformation of photoexcitation energy into electrical energy via charge separation (e.g., charge injection at interfaces). To treat ultrafast excited-state dynamics and exciton/charge transport we have developed a nonadiabatic excited-state molecular dynamics (NA-ESMD) framework incorporating quantum transitions. Our calculations rely on the use of the Collective Electronic Oscillator (CEO) package accounting for many-body effects and actual potential energy surfaces of the excited states combined with Tully's fewest switches algorithm for surface hopping for probing nonadiabatic processes. This method is applied to model the photoinduced dynamics of distyrylbenzene (a small oligomer of polyphenylene vinylene, PPV). Our analysis shows intricate details of photoinduced vibronic relaxation and identifies specific slow and fast nuclear motions that are strongly coupled to the electronic degrees of freedom, namely, torsion and bond length alternation, respectively. Nonadiabatic relaxation of the highly excited mA(g) state is predicted to occur on a femtosecond time scale at room temperature and on a picosecond time scale at low temperature.

Multiscale modeling and simulation of microtubule–motor-protein assemblies

PubMed Central

Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; Betterton, M. D.; Shelley, Michael J.

2016-01-01

Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate–consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation. PMID:26764729

Simulation and modelling of slip flow over surfaces grafted with polymer brushes and glycocalyx fibres

PubMed Central

Deng, Mingge; Li, Xuejin; Liang, Haojun; Caswell, Bruce; Karniadakis, George Em

2013-01-01

Fabrication of functionalized surfaces using polymer brushes is a relatively simple process and parallels the presence of glycocalyx filaments coating the luminal surface of our vasculature. In this paper, we perform atomistic-like simulations based on dissipative particle dynamics (DPD) to study both polymer brushes and glycocalyx filaments subject to shear flow, and we apply mean-field theory to extract useful scaling arguments on their response. For polymer brushes, a weak shear flow has no effect on the brush density profile or its height, while the slip length is independent of the shear rate and is of the order of the brush mesh size as a result of screening by hydrodynamic interactions. However, for strong shear flow, the polymer brush is penetrated deeper and is deformed, with a corresponding decrease of the brush height and an increase of the slip length. The transition from the weak to the strong shear regime can be described by a simple ‘blob’ argument, leading to the scaling γ̇0 ∝ σ3/2, where γ̇0 is the critical transition shear rate and σ is the grafting density. Furthermore, in the strong shear regime, we observe a cyclic dynamic motion of individual polymers, causing a reversal in the direction of surface flow. To study the glycocalyx layer, we first assume a homogeneous flow that ignores the discrete effects of blood cells, and we simulate microchannel flows at different flow rates. Surprisingly, we find that, at low Reynolds number, the slip length decreases with the mean flow velocity, unlike the behaviour of polymer brushes, for which the slip length remains constant under similar conditions. (The slip length and brush height are measured with respect to polymer mesh size and polymer contour length, respectively.) We also performed additional DPD simulations of blood flow in a tube with walls having a glycocalyx layer and with the deformable red blood cells modelled accurately at the spectrin level. In this case, a plasma cell-free layer is formed, with thickness more than three times the glycocalyx layer. We then find our scaling arguments based on the homogeneous flow assumption to be valid for this physiologically correct case as well. Taken together, our findings point to the opposing roles of conformational entropy and bending rigidity – dominant effects for the brush and glycocalyx, respectively – which, in turn, lead to different flow characteristics, despite the apparent similarity of the two systems. PMID:24353347

Wavelet Imaging on Multiple Scales (WIMS) reveals focal adhesion distributions, dynamics and coupling between actomyosin bundle stability

PubMed Central

Toplak, Tim; Palmieri, Benoit; Juanes-García, Alba; Vicente-Manzanares, Miguel; Grant, Martin; Wiseman, Paul W.

2017-01-01

We introduce and use Wavelet Imaging on Multiple Scales (WIMS) as an improvement to fluorescence correlation spectroscopy to measure physical processes and features that occur across multiple length scales. In this study, wavelet transforms of cell images are used to characterize molecular dynamics at the cellular and subcellular levels (i.e. focal adhesions). We show the usefulness of the technique by applying WIMS to an image time series of a migrating osteosarcoma cell expressing fluorescently labelled adhesion proteins, which allows us to characterize different components of the cell ranging from optical resolution scale through to focal adhesion and whole cell size scales. Using WIMS we measured focal adhesion numbers, orientation and cell boundary velocities for retraction and protrusion. We also determine the internal dynamics of individual focal adhesions undergoing assembly, disassembly or elongation. Thus confirming as previously shown, WIMS reveals that the number of adhesions and the area of the protruding region of the cell are strongly correlated, establishing a correlation between protrusion size and adhesion dynamics. We also apply this technique to characterize the behavior of adhesions, actin and myosin in Chinese hamster ovary cells expressing a mutant form of myosin IIB (1935D) that displays decreased filament stability and impairs front-back cell polarity. We find separate populations of actin and myosin at each adhesion pole for both the mutant and wild type form. However, we find these populations move rapidly inwards toward one another in the mutant case in contrast to the cells that express wild type myosin IIB where those populations remain stationary. Results obtained with these two systems demonstrate how WIMS has the potential to reveal novel correlations between chosen parameters that belong to different scales. PMID:29049414

Laboratory Study of Homogeneous and Isotropic Turbulence at High Reynolds Number

NASA Astrophysics Data System (ADS)

Pecenak, Zachary; Dou, Zhongwang; Yang, Fan; Cao, Lujie; Liang, Zach; Meng, Hui

2013-11-01

To study particle dynamics modified by isotropic turbulence at high Reynolds numbers and provide experimental data for DNS validation, we have developed a soccer-ball-shaped truncated icosahedron turbulence chamber with 20 adjoining hexagon surfaces, 12 pentagon surfaces and twenty symettrically displaced fans, which form an enclosed chamber of 1m diameter. We use Particle Image Velocimetry (PIV) technique to characterize the base turbulent flow, using different PIV set ups to capture various characteristic scales of turbulence. Results show that the stationary isotropic turbulence field is a spherical domain with diameter of 40 mm with quasi-zero mean velocities. The maximum rms velocity is ~1.5 m/s, corresponding to a Taylor microscale Re of 450. We extract from the PIV velocity field the whole set of turbulent flow parameters including: turbulent kinetic energy, turbulent intensity, kinetic energy dissipation rate, large eddy length and time scales, the Kolmogorov length, time and velocity scales, Taylor microscale and Re, which are critical to the study of inter-particle statistics modified by turbulence. This research is funded by an NSF grant CBET-0967407.

Dissolution of covalent adaptable network polymers in organic solvent

NASA Astrophysics Data System (ADS)

Yu, Kai; Yang, Hua; Dao, Binh H.; Shi, Qian; Yakacki, Christopher M.

2017-12-01

It was recently reported that thermosetting polymers can be fully dissolved in a proper organic solvent utilizing a bond-exchange reaction (BER), where small molecules diffuse into the polymer, break the long polymer chains into short segments, and eventually dissolve the network when sufficient solvent is provided. The solvent-assisted dissolution approach was applied to fully recycle thermosets and their fiber composites. This paper presents the first multi-scale modeling framework to predict the dissolution kinetics and mechanics of thermosets in organic solvent. The model connects the micro-scale network dynamics with macro-scale material properties: in the micro-scale, a model is developed based on the kinetics of BERs to describe the cleavage rate of polymer chains and evolution of chain segment length during the dissolution. The micro-scale model is then fed into a continuum-level model with considerations of the transportation of solvent molecules and chain segments in the system. The model shows good prediction on conversion rate of functional groups, degradation of network mechanical properties, and dissolution rate of thermosets during the dissolution. It identifies the underlying kinetic factors governing the dissolution process, and reveals the influence of different material and processing variables on the dissolution process, such as time, temperature, catalyst concentration, and chain length between cross-links.

Nanowire failure: long = brittle and short = ductile.

PubMed

Wu, Zhaoxuan; Zhang, Yong-Wei; Jhon, Mark H; Gao, Huajian; Srolovitz, David J

2012-02-08

Experimental studies of the tensile behavior of metallic nanowires show a wide range of failure modes, ranging from ductile necking to brittle/localized shear failure-often in the same diameter wires. We performed large-scale molecular dynamics simulations of copper nanowires with a range of nanowire lengths and provide unequivocal evidence for a transition in nanowire failure mode with change in nanowire length. Short nanowires fail via a ductile mode with serrated stress-strain curves, while long wires exhibit extreme shear localization and abrupt failure. We developed a simple model for predicting the critical nanowire length for this failure mode transition and showed that it is in excellent agreement with both the simulation results and the extant experimental data. The present results provide a new paradigm for the design of nanoscale mechanical systems that demarcates graceful and catastrophic failure. © 2012 American Chemical Society

Incremental Centrality Algorithms for Dynamic Network Analysis

DTIC Science & Technology

2013-08-01

encouragement he gave me to complete my degree. Last but not least, I would like to thank CASOS members for insightful discussions and feedback they gave me at...Systems ( CASOS ) under the Institute for Software Research within the School of Computer Science (SCS) at Carnegie Mellon University (CMU). Financial...discusses several ways of generalizing betweenness 23 centrality including scaling of values with respect to length, inclusion of end-points in the

Roadmap on semiconductor-cell biointerfaces

NASA Astrophysics Data System (ADS)

Tian, Bozhi; Xu, Shuai; Rogers, John A.; Cestellos-Blanco, Stefano; Yang, Peidong; Carvalho-de-Souza, João L.; Bezanilla, Francisco; Liu, Jia; Bao, Zhenan; Hjort, Martin; Cao, Yuhong; Melosh, Nicholas; Lanzani, Guglielmo; Benfenati, Fabio; Galli, Giulia; Gygi, Francois; Kautz, Rylan; Gorodetsky, Alon A.; Kim, Samuel S.; Lu, Timothy K.; Anikeeva, Polina; Cifra, Michal; Krivosudský, Ondrej; Havelka, Daniel; Jiang, Yuanwen

2018-05-01

This roadmap outlines the role semiconductor-based materials play in understanding the complex biophysical dynamics at multiple length scales, as well as the design and implementation of next-generation electronic, optoelectronic, and mechanical devices for biointerfaces. The roadmap emphasizes the advantages of semiconductor building blocks in interfacing, monitoring, and manipulating the activity of biological components, and discusses the possibility of using active semiconductor-cell interfaces for discovering new signaling processes in the biological world.

Computational Fluid Dynamics Based Extraction of Heat Transfer Coefficient in Cryogenic Propellant Tanks

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff

2015-01-01

Current reduced-order thermal model for cryogenic propellant tanks is based on correlations built for flat plates collected in the 1950's. The use of these correlations suffers from: inaccurate geometry representation; inaccurate gravity orientation; ambiguous length scale; and lack of detailed validation. The work presented under this task uses the first-principles based Computational Fluid Dynamics (CFD) technique to compute heat transfer from tank wall to the cryogenic fluids, and extracts and correlates the equivalent heat transfer coefficient to support reduced-order thermal model. The CFD tool was first validated against available experimental data and commonly used correlations for natural convection along a vertically heated wall. Good agreements between the present prediction and experimental data have been found for flows in laminar as well turbulent regimes. The convective heat transfer between tank wall and cryogenic propellant, and that between tank wall and ullage gas were then simulated. The results showed that commonly used heat transfer correlations for either vertical or horizontal plate over predict heat transfer rate for the cryogenic tank, in some cases by as much as one order of magnitude. A characteristic length scale has been defined that can correlate all heat transfer coefficients for different fill levels into a single curve. This curve can be used for the reduced-order heat transfer model analysis.

Reduced-order prediction of rogue waves in two-dimensional deep-water waves

NASA Astrophysics Data System (ADS)

Farazmand, Mohammad; Sapsis, Themistoklis P.

2017-07-01

We consider the problem of large wave prediction in two-dimensional water waves. Such waves form due to the synergistic effect of dispersive mixing of smaller wave groups and the action of localized nonlinear wave interactions that leads to focusing. Instead of a direct simulation approach, we rely on the decomposition of the wave field into a discrete set of localized wave groups with optimal length scales and amplitudes. Due to the short-term character of the prediction, these wave groups do not interact and therefore their dynamics can be characterized individually. Using direct numerical simulations of the governing envelope equations we precompute the expected maximum elevation for each of those wave groups. The combination of the wave field decomposition algorithm, which provides information about the statistics of the system, and the precomputed map for the expected wave group elevation, which encodes dynamical information, allows (i) for understanding of how the probability of occurrence of rogue waves changes as the spectrum parameters vary, (ii) the computation of a critical length scale characterizing wave groups with high probability of evolving to rogue waves, and (iii) the formulation of a robust and parsimonious reduced-order prediction scheme for large waves. We assess the validity of this scheme in several cases of ocean wave spectra.

Investigation of effective impact parameters in electron-ion temperature relaxation via Particle-Particle Coulombic molecular dynamics

NASA Astrophysics Data System (ADS)

Zhao, Yinjian

2017-09-01

Aiming at a high simulation accuracy, a Particle-Particle (PP) Coulombic molecular dynamics model is implemented to study the electron-ion temperature relaxation. In this model, the Coulomb's law is directly applied in a bounded system with two cutoffs at both short and long length scales. By increasing the range between the two cutoffs, it is found that the relaxation rate deviates from the BPS theory and approaches the LS theory and the GMS theory. Also, the effective minimum and maximum impact parameters (bmin* and bmax*) are obtained. For the simulated plasma condition, bmin* is about 6.352 times smaller than the Landau length (bC), and bmax* is about 2 times larger than the Debye length (λD), where bC and λD are used in the LS theory. Surprisingly, the effective relaxation time obtained from the PP model is very close to the LS theory and the GMS theory, even though the effective Coulomb logarithm is two times greater than the one used in the LS theory. Besides, this work shows that the PP model (commonly known as computationally expensive) is becoming practicable via GPU parallel computing techniques.

Charactrisation of particle assemblies by 3D cross correlation light scattering and diffusing wave spectroscopy

NASA Astrophysics Data System (ADS)

Scheffold, Frank

2014-08-01

To characterize the structural and dynamic properties of soft materials and small particles, information on the relevant mesoscopic length scales is required. Such information is often obtained from traditional static and dynamic light scattering (SLS/DLS) experiments in the single scattering regime. In many dense systems, however, these powerful techniques frequently fail due to strong multiple scattering of light. Here I will discuss some experimental innovations that have emerged over the last decade. New methods such as 3D static and dynamic light scattering (3D LS) as well as diffusing wave spectroscopy (DWS) can cover a much extended range of experimental parameters ranging from dilute polymer solutions, colloidal suspensions to extremely opaque viscoelastic emulsions.

LDRD final report : mesoscale modeling of dynamic loading of heterogeneous materials

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

Robbins, Joshua; Dingreville, Remi Philippe Michel; Voth, Thomas Eugene

2013-12-01

Material response to dynamic loading is often dominated by microstructure (grain structure, porosity, inclusions, defects). An example critically important to Sandia's mission is dynamic strength of polycrystalline metals where heterogeneities lead to localization of deformation and loss of shear strength. Microstructural effects are of broad importance to the scientific community and several institutions within DoD and DOE; however, current models rely on inaccurate assumptions about mechanisms at the sub-continuum or mesoscale. Consequently, there is a critical need for accurate and robust methods for modeling heterogeneous material response at this lower length scale. This report summarizes work performed as part ofmore » an LDRD effort (FY11 to FY13; project number 151364) to meet these needs.« less

Singularity and stability in a periodic system of particle accelerators

NASA Astrophysics Data System (ADS)

Cai, Yunhai

2018-05-01

We study the single-particle dynamics in a general and parametrized alternating-gradient cell with zero chromaticity using the Lie algebra method. To our surprise, the first-order perturbation of the sextupoles largely determines the dynamics away from the major resonances. The dynamic aperture can be estimated from the topology and geometry of the phase space. In the linearly normalized phase space, it is scaled according to A ¯ ∝ϕ √{L } , where ϕ is the bending angle and L the length of the cell. For the 2 degrees of freedom with equal betatron tunes, the analytical perturbation theory leads us to the invariant or quasi-invariant tori, which play an important role in determining the stable volume in the four-dimensional phase space.

Nonlinear Recurrent Dynamics and Long-Term Nonstationarities in EEG Alpha Cortical Activity: Implications for Choosing Adequate Segment Length in Nonlinear EEG Analyses.

PubMed

Cerquera, Alexander; Vollebregt, Madelon A; Arns, Martijn

2018-03-01

Nonlinear analysis of EEG recordings allows detection of characteristics that would probably be neglected by linear methods. This study aimed to determine a suitable epoch length for nonlinear analysis of EEG data based on its recurrence rate in EEG alpha activity (electrodes Fz, Oz, and Pz) from 28 healthy and 64 major depressive disorder subjects. Two nonlinear metrics, Lempel-Ziv complexity and scaling index, were applied in sliding windows of 20 seconds shifted every 1 second and in nonoverlapping windows of 1 minute. In addition, linear spectral analysis was carried out for comparison with the nonlinear results. The analysis with sliding windows showed that the cortical dynamics underlying alpha activity had a recurrence period of around 40 seconds in both groups. In the analysis with nonoverlapping windows, long-term nonstationarities entailed changes over time in the nonlinear dynamics that became significantly different between epochs across time, which was not detected with the linear spectral analysis. Findings suggest that epoch lengths shorter than 40 seconds neglect information in EEG nonlinear studies. In turn, linear analysis did not detect characteristics from long-term nonstationarities in EEG alpha waves of control subjects and patients with major depressive disorder patients. We recommend that application of nonlinear metrics in EEG time series, particularly of alpha activity, should be carried out with epochs around 60 seconds. In addition, this study aimed to demonstrate that long-term nonlinearities are inherent to the cortical brain dynamics regardless of the presence or absence of a mental disorder.

Incorporating Decoherence in the Dynamic Disorder Model of Organic Semiconductors

NASA Astrophysics Data System (ADS)

Si, Wei; Yao, Yao; Wu, Chang-Qin

2014-03-01

The transport phenomena in crystalline organic semiconductors, such as pentacene, have drawn much attention recently, where the electron-phonon interaction plays a crucial role. An important advance is the dynamic disorder model proposed by Troisi et. al., which is successful in determining the carrier mobility and explaining the optical conductivity measurements. In this work, we aim to incorporate the decoherence effects in the dynamic disorder model, which is essential for the self-consistent description of the carrier dynamics. The method is based on the energy-based decoherence correction widely used in the surface hopping algorithm. The resulting dynamics shows a diffusion process of wave packets with finite localization length, which scales with the decoherence time. In addition, the calculated mobility decreases with increasing temperature. Thus the method could describe a band-like transport based on localized states, which is the type of transport anticipated in these materials.

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems.

PubMed

Niethammer, Christoph; Becker, Stefan; Bernreuther, Martin; Buchholz, Martin; Eckhardt, Wolfgang; Heinecke, Alexander; Werth, Stephan; Bungartz, Hans-Joachim; Glass, Colin W; Hasse, Hans; Vrabec, Jadran; Horsch, Martin

2014-10-14

The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales that were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. Presently, multicenter rigid potential models based on Lennard-Jones sites, point charges, and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, such as fluids at interfaces, as well as nonequilibrium molecular dynamics simulation of heat and mass transfer.

Self-Consistent Field Theories for the Role of Large Length-Scale Architecture in Polymers

NASA Astrophysics Data System (ADS)

Wu, David

At large length-scales, the architecture of polymers can be described by a coarse-grained specification of the distribution of branch points and monomer types within a molecule. This includes molecular topology (e.g., cyclic or branched) as well as distances between branch points or chain ends. Design of large length-scale molecular architecture is appealing because it offers a universal strategy, independent of monomer chemistry, to tune properties. Non-linear analogs of linear chains differ in molecular-scale properties, such as mobility, entanglements, and surface segregation in blends that are well-known to impact rheological, dynamical, thermodynamic and surface properties including adhesion and wetting. We have used Self-Consistent Field (SCF) theories to describe a number of phenomena associated with large length-scale polymer architecture. We have predicted the surface composition profiles of non-linear chains in blends with linear chains. These predictions are in good agreement with experimental results, including from neutron scattering, on a range of well-controlled branched (star, pom-pom and end-branched) and cyclic polymer architectures. Moreover, the theory allows explanation of the segregation and conformations of branched polymers in terms of effective surface potentials acting on the end and branch groups. However, for cyclic chains, which have no end or junction points, a qualitatively different topological mechanism based on conformational entropy drives cyclic chains to a surface, consistent with recent neutron reflectivity experiments. We have also used SCF theory to calculate intramolecular and intermolecular correlations for polymer chains in the bulk, dilute solution, and trapped at a liquid-liquid interface. Predictions of chain swelling in dilute star polymer solutions compare favorably with existing PRISM theory and swelling at an interface helps explain recent measurements of chain mobility at an oil-water interface. In collaboration with: Renfeng Hu, Colorado School of Mines, and Mark Foster, University of Akron. This work was supported by NSF Grants No. CBET- 0730692 and No. CBET-0731319.

Driving force for hydrophobic interaction at different length scales.

PubMed

Zangi, Ronen

2011-03-17

We study by molecular dynamics simulations the driving force for the hydrophobic interaction between graphene sheets of different sizes down to the atomic scale. Similar to the prediction by Lum, Chandler, and Weeks for hard-sphere solvation [J. Phys. Chem. B 1999, 103, 4570-4577], we find the driving force to be length-scale dependent, despite the fact that our model systems do not exhibit dewetting. For small hydrophobic solutes, the association is purely entropic, while enthalpy favors dissociation. The latter is demonstrated to arise from the enhancement of hydrogen bonding between the water molecules around small hydrophobes. On the other hand, the attraction between large graphene sheets is dominated by enthalpy which mainly originates from direct solute-solute interactions. The crossover length is found to be inside the range of 0.3-1.5 nm(2) of the surface area of the hydrophobe that is eliminated in the association process. In the large-scale regime, different thermodynamic properties are scalable with this change of surface area. In particular, upon dimerization, a total and a water-induced stabilization of approximately 65 and 12 kJ/mol/nm(2) are obtained, respectively, and on average around one hydrogen bond is gained per 1 nm(2) of graphene sheet association. Furthermore, the potential of mean force between the sheets is also scalable except for interplate distances smaller than 0.64 nm which corresponds to the region around the barrier for removing the last layer of water. It turns out that, as the surface area increases, the relative height of the barrier for association decreases and the range of attraction increases. It is also shown that, around small hydrophobic solutes, the lifetime of the hydrogen bonds is longer than in the bulk, while around large hydrophobes it is the same. Nevertheless, the rearrangement of the hydrogen-bond network for both length-scale regimes is slower than in bulk water. © 2011 American Chemical Society

The influence of mesoscopic confinement on the dynamics of imidazolium-based room temperature ionic liquids in polyether sulfone membranes.

PubMed

Thomaz, Joseph E; Bailey, Heather E; Fayer, Michael D

2017-11-21

The structural dynamics of a series of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (C n mimNTf 2 , n = 2, 4, 6, 10: ethyl-Emim; butyl-Bmim; hexyl-Hmim; decyl-Dmim) room temperature ionic liquids confined in the pores of polyether sulfone (PES 200) membranes with an average pore size of ∼350 nm and in the bulk liquids were studied. Time correlated single photon counting measurements of the fluorescence of the fluorophore coumarin 153 (C153) were used to observe the time-dependent Stokes shift (solvation dynamics). The solvation dynamics of C153 in the ionic liquids are multiexponential decays. The multiexponential functional form of the decays was confirmed as the slowest decay component of each bulk liquid matches the slowest component of the liquid dynamics measured by optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments, which is single exponential. The fact that the slowest component of the Stokes shift matches the OHD-OKE data in all four liquids identifies this component of the solvation dynamics as arising from the complete structural randomization of the liquids. Although the pores in the PES membranes are large, confinement on the mesoscopic length scale results in substantial slowing of the dynamics, a factor of ∼4, for EmimNTf 2 , with the effect decreasing as the chain length increases. By DmimNTf 2 , the dynamics are virtually indistinguishable from those in the bulk liquid. The rotation relaxation of C153 in the four bulk liquids was also measured and showed strong coupling between the C153 probe and its environment.

The influence of mesoscopic confinement on the dynamics of imidazolium-based room temperature ionic liquids in polyether sulfone membranes

NASA Astrophysics Data System (ADS)

Thomaz, Joseph E.; Bailey, Heather E.; Fayer, Michael D.

2017-11-01

The structural dynamics of a series of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (CnmimNTf2, n = 2, 4, 6, 10: ethyl—Emim; butyl—Bmim; hexyl—Hmim; decyl—Dmim) room temperature ionic liquids confined in the pores of polyether sulfone (PES 200) membranes with an average pore size of ˜350 nm and in the bulk liquids were studied. Time correlated single photon counting measurements of the fluorescence of the fluorophore coumarin 153 (C153) were used to observe the time-dependent Stokes shift (solvation dynamics). The solvation dynamics of C153 in the ionic liquids are multiexponential decays. The multiexponential functional form of the decays was confirmed as the slowest decay component of each bulk liquid matches the slowest component of the liquid dynamics measured by optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments, which is single exponential. The fact that the slowest component of the Stokes shift matches the OHD-OKE data in all four liquids identifies this component of the solvation dynamics as arising from the complete structural randomization of the liquids. Although the pores in the PES membranes are large, confinement on the mesoscopic length scale results in substantial slowing of the dynamics, a factor of ˜4, for EmimNTf2, with the effect decreasing as the chain length increases. By DmimNTf2, the dynamics are virtually indistinguishable from those in the bulk liquid. The rotation relaxation of C153 in the four bulk liquids was also measured and showed strong coupling between the C153 probe and its environment.

What kind of noise is brain noise: anomalous scaling behavior of the resting brain activity fluctuations

PubMed Central

Fraiman, Daniel; Chialvo, Dante R.

2012-01-01

The study of spontaneous fluctuations of brain activity, often referred as brain noise, is getting increasing attention in functional magnetic resonance imaging (fMRI) studies. Despite important efforts, much of the statistical properties of such fluctuations remain largely unknown. This work scrutinizes these fluctuations looking at specific statistical properties which are relevant to clarify its dynamical origins. Here, three statistical features which clearly differentiate brain data from naive expectations for random processes are uncovered: First, the variance of the fMRI mean signal as a function of the number of averaged voxels remains constant across a wide range of observed clusters sizes. Second, the anomalous behavior of the variance is originated by bursts of synchronized activity across regions, regardless of their widely different sizes. Finally, the correlation length (i.e., the length at which the correlation strength between two regions vanishes) as well as mutual information diverges with the cluster's size considered, such that arbitrarily large clusters exhibit the same collective dynamics than smaller ones. These three properties are known to be exclusive of complex systems exhibiting critical dynamics, where the spatio-temporal dynamics show these peculiar type of fluctuations. Thus, these findings are fully consistent with previous reports of brain critical dynamics, and are relevant for the interpretation of the role of fluctuations and variability in brain function in health and disease. PMID:22934058

Multi Scale Modeling of Continuous Aramid Fiber Reinforced Polymer Matrix Composites Used in Ballistic Protection Applications

DTIC Science & Technology

2014-11-16

related to identification of the type and the extent of data generated at a finer length scale to the adjacent coarser length scale, as well as seamless ...data generated at a finer length scale to the adjacent coarser length scale, as well as seamless integration of different length scales into a unified...composite laminate consisting of 32 laminae and impacted (at a 0° obliquity angle and an incident velocity of 500 m/s) by a 0.30 caliber steel

Large-scale parent–child comparison confirms a strong paternal influence on telomere length

PubMed Central

Nordfjäll, Katarina; Svenson, Ulrika; Norrback, Karl-Fredrik; Adolfsson, Rolf; Roos, Göran

2010-01-01

Telomere length is documented to have a hereditary component, and both paternal and X-linked inheritance have been proposed. We investigated blood cell telomere length in 962 individuals with an age range between 0 and 102 years. Telomere length correlations were analyzed between parent–child pairs in different age groups and between grandparent–grandchild pairs. A highly significant correlation between the father's and the child's telomere length was observed (r=0.454, P<0.001), independent of the sex of the offspring (father–son: r=0.465, P<0.001; father–daughter: r=0.484, P<0.001). For mothers, the correlations were weaker (mother–child: r=0.148, P=0.098; mother–son: r=0.080, P=0.561; mother–daughter: r=0.297, P=0.013). A positive telomere length correlation was also observed for grandparent–grandchild pairs (r=0.272, P=0.013). Our findings indicate that fathers contribute significantly stronger to the telomere length of the offspring compared with mothers (P=0.012), but we cannot exclude a maternal influence on the daughter's telomeres. Interestingly, the father–child correlations diminished with increasing age (P=0.022), suggesting that nonheritable factors have an impact on telomere length dynamics during life. PMID:19826452

Differential segregation in a cell-cell contact interface: the dynamics of the immunological synapse.

PubMed Central

Burroughs, Nigel John; Wülfing, Christoph

2002-01-01

Receptor-ligand couples in the cell-cell contact interface between a T cell and an antigen-presenting cell form distinct geometric patterns and undergo spatial rearrangement within the contact interface. Spatial segregation of the antigen and adhesion receptors occurs within seconds of contact, central aggregation of the antigen receptor then occurring over 1-5 min. This structure, called the immunological synapse, is becoming a paradigm for localized signaling. However, the mechanisms driving its formation, in particular spatial segregation, are currently not understood. With a reaction diffusion model incorporating thermodynamics, elasticity, and reaction kinetics, we examine the hypothesis that differing bond lengths (extracellular domain size) is the driving force behind molecular segregation. We derive two key conditions necessary for segregation: a thermodynamic criterion on the effective bond elasticity and a requirement for the seeding/nucleation of domains. Domains have a minimum length scale and will only spontaneously coalesce/aggregate if the contact area is small or the membrane relaxation distance large. Otherwise, differential attachment of receptors to the cytoskeleton is required for central aggregation. Our analysis indicates that differential bond lengths have a significant effect on synapse dynamics, i.e., there is a significant contribution to the free energy of the interaction, suggesting that segregation by differential bond length is important in cell-cell contact interfaces and the immunological synapse. PMID:12324401

Mind-to-mind heteroclinic coordination: Model of sequential episodic memory initiation.

PubMed

Afraimovich, V S; Zaks, M A; Rabinovich, M I

2018-05-01

Retrieval of episodic memory is a dynamical process in the large scale brain networks. In social groups, the neural patterns, associated with specific events directly experienced by single members, are encoded, recalled, and shared by all participants. Here, we construct and study the dynamical model for the formation and maintaining of episodic memory in small ensembles of interacting minds. We prove that the unconventional dynamical attractor of this process-the nonsmooth heteroclinic torus-is structurally stable within the Lotka-Volterra-like sets of equations. Dynamics on this torus combines the absence of chaos with asymptotic instability of every separate trajectory; its adequate quantitative characteristics are length-related Lyapunov exponents. Variation of the coupling strength between the participants results in different types of sequential switching between metastable states; we interpret them as stages in formation and modification of the episodic memory.

Mind-to-mind heteroclinic coordination: Model of sequential episodic memory initiation

NASA Astrophysics Data System (ADS)

Afraimovich, V. S.; Zaks, M. A.; Rabinovich, M. I.

2018-05-01

Retrieval of episodic memory is a dynamical process in the large scale brain networks. In social groups, the neural patterns, associated with specific events directly experienced by single members, are encoded, recalled, and shared by all participants. Here, we construct and study the dynamical model for the formation and maintaining of episodic memory in small ensembles of interacting minds. We prove that the unconventional dynamical attractor of this process—the nonsmooth heteroclinic torus—is structurally stable within the Lotka-Volterra-like sets of equations. Dynamics on this torus combines the absence of chaos with asymptotic instability of every separate trajectory; its adequate quantitative characteristics are length-related Lyapunov exponents. Variation of the coupling strength between the participants results in different types of sequential switching between metastable states; we interpret them as stages in formation and modification of the episodic memory.

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.

Length-scales of Slab-induced Asthenospheric Deformation from Geodynamic Modeling, Mantle Deformation Fabric, and Synthetic Shear Wave Splitting

NASA Astrophysics Data System (ADS)

Jadamec, M. A.; MacDougall, J.; Fischer, K. M.

2017-12-01

The viscosity structure of the Earth's interior is critically important, because it places a first order constraint on plate motion and mantle flow rates. Geodynamic models using a composite viscosity based on experimentally derived flow laws for olivine aggregates show that lateral viscosity variations emerge in the upper mantle due to the subduction dynamics. However, the length-scale of this transition is still not well understood. Two-dimensional numerical models of subduction are presented that investigate the effect of initial slab dip, maximum yield stress (slab strength), and viscosity formulation (Newtonian versus composite) on the emergent lateral viscosity variations in the upper-mantle and magnitude of slab-driven mantle flow velocity. Significant viscosity reductions occur in regions of large flow velocity gradients due to the weakening effect of the dislocation creep deformation mechanism. The dynamic reductions in asthenospheric viscosity (less than 1018 Pa s) occur within approximately 500 km from driving force of the slab, with peak flow velocities occurring in models with a lower yield stress (weaker slab) and higher stress exponent. This leads to a sharper definition of the rheological base of the lithosphere and implies lateral variability in tractions along the base of the lithosphere. As the dislocation creep mechanism also leads to mantle deformation fabric, we then examine the spatial variation in the LPO development in the asthenosphere and calculate synthetic shear wave splitting. The models show that olivine LPO fabric in the asthenosphere generally increases in alignment strength with increased proximity to the slab, but can be transient and spatially variable on small length scales. The vertical flow fields surrounding the slab tip can produce shear-wave splitting variations with back-azimuth that deviate from the predictions of uniform trench-normal anisotropy, a result that bears on the interpretation of complexity in shear-wave splitting observed in real subduction zones.

Determination of linear viscoelastic properties of an entangled polymer melt by probe rheology simulations.

PubMed

Karim, Mir; Indei, Tsutomu; Schieber, Jay D; Khare, Rajesh

2016-01-01

Particle rheology is used to extract the linear viscoelastic properties of an entangled polymer melt from molecular dynamics simulations. The motion of a stiff, approximately spherical particle is tracked in both passive and active modes. We demonstrate that the dynamic modulus of the melt can be extracted under certain limitations using this technique. As shown before for unentangled chains [Karim et al., Phys. Rev. E 86, 051501 (2012)PLEEE81539-375510.1103/PhysRevE.86.051501], the frequency range of applicability is substantially expanded when both particle and medium inertia are properly accounted for by using our inertial version of the generalized Stokes-Einstein relation (IGSER). The system used here introduces an entanglement length d_{T}, in addition to those length scales already relevant: monomer bead size d, probe size R, polymer radius of gyration R_{g}, simulation box size L, shear wave penetration length Δ, and wave period Λ. Previously, we demonstrated a number of restrictions necessary to obtain the relevant fluid properties: continuum approximation breaks down when d≳Λ; medium inertia is important and IGSER is required when R≳Λ; and the probe should not experience hydrodynamic interaction with its periodic images, L≳Δ. These restrictions are also observed here. A simple scaling argument for entangled polymers shows that the simulation box size must scale with polymer molecular weight as M_{w}^{3}. Continuum analysis requires the existence of an added mass to the probe particle from the entrained medium but was not observed in the earlier work for unentangled chains. We confirm here that this added mass is necessary only when the thickness L_{S} of the shell around the particle that contains the added mass, L_{S}>d. We also demonstrate that the IGSER can be used to predict particle displacement over a given timescale from knowledge of medium viscoelasticity; such ability will be of interest for designing nanoparticle-based drug delivery.

Determination of linear viscoelastic properties of an entangled polymer melt by probe rheology simulations

NASA Astrophysics Data System (ADS)

Karim, Mir; Indei, Tsutomu; Schieber, Jay D.; Khare, Rajesh

2016-01-01

Particle rheology is used to extract the linear viscoelastic properties of an entangled polymer melt from molecular dynamics simulations. The motion of a stiff, approximately spherical particle is tracked in both passive and active modes. We demonstrate that the dynamic modulus of the melt can be extracted under certain limitations using this technique. As shown before for unentangled chains [Karim et al., Phys. Rev. E 86, 051501 (2012), 10.1103/PhysRevE.86.051501], the frequency range of applicability is substantially expanded when both particle and medium inertia are properly accounted for by using our inertial version of the generalized Stokes-Einstein relation (IGSER). The system used here introduces an entanglement length dT, in addition to those length scales already relevant: monomer bead size d , probe size R , polymer radius of gyration Rg, simulation box size L , shear wave penetration length Δ , and wave period Λ . Previously, we demonstrated a number of restrictions necessary to obtain the relevant fluid properties: continuum approximation breaks down when d ≳Λ ; medium inertia is important and IGSER is required when R ≳Λ ; and the probe should not experience hydrodynamic interaction with its periodic images, L ≳Δ . These restrictions are also observed here. A simple scaling argument for entangled polymers shows that the simulation box size must scale with polymer molecular weight as Mw3. Continuum analysis requires the existence of an added mass to the probe particle from the entrained medium but was not observed in the earlier work for unentangled chains. We confirm here that this added mass is necessary only when the thickness LS of the shell around the particle that contains the added mass, LS>d . We also demonstrate that the IGSER can be used to predict particle displacement over a given timescale from knowledge of medium viscoelasticity; such ability will be of interest for designing nanoparticle-based drug delivery.

Quantifying memory in complex physiological time-series.

PubMed

Shirazi, Amir H; Raoufy, Mohammad R; Ebadi, Haleh; De Rui, Michele; Schiff, Sami; Mazloom, Roham; Hajizadeh, Sohrab; Gharibzadeh, Shahriar; Dehpour, Ahmad R; Amodio, Piero; Jafari, G Reza; Montagnese, Sara; Mani, Ali R

2013-01-01

In a time-series, memory is a statistical feature that lasts for a period of time and distinguishes the time-series from a random, or memory-less, process. In the present study, the concept of "memory length" was used to define the time period, or scale over which rare events within a physiological time-series do not appear randomly. The method is based on inverse statistical analysis and provides empiric evidence that rare fluctuations in cardio-respiratory time-series are 'forgotten' quickly in healthy subjects while the memory for such events is significantly prolonged in pathological conditions such as asthma (respiratory time-series) and liver cirrhosis (heart-beat time-series). The memory length was significantly higher in patients with uncontrolled asthma compared to healthy volunteers. Likewise, it was significantly higher in patients with decompensated cirrhosis compared to those with compensated cirrhosis and healthy volunteers. We also observed that the cardio-respiratory system has simple low order dynamics and short memory around its average, and high order dynamics around rare fluctuations.

Choice-specific sequences in parietal cortex during a virtual-navigation decision task

PubMed Central

Harvey, Christopher D.; Coen, Philip; Tank, David W.

2012-01-01

The posterior parietal cortex (PPC) plays an important role in many cognitive behaviors; however, the neural circuit dynamics underlying PPC function are not well understood. Here we optically imaged the spatial and temporal activity patterns of neuronal populations in mice performing a PPC-dependent task that combined a perceptual decision and memory-guided navigation in a virtual environment. Individual neurons had transient activation staggered relative to one another in time, forming a sequence of neuronal activation spanning the entire length of a task trial. Distinct sequences of neurons were triggered on trials with opposite behavioral choices and defined divergent, choice-specific trajectories through a state space of neuronal population activity. Cells participating in the different sequences and at distinct time points in the task were anatomically intermixed over microcircuit length scales (< 100 micrometers). During working memory decision tasks the PPC may therefore perform computations through sequence-based circuit dynamics, rather than long-lived stable states, implemented using anatomically intermingled microcircuits. PMID:22419153

Pump-probe Kelvin-probe force microscopy: Principle of operation and resolution limits

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

Murawski, J.; Graupner, T.; Milde, P., E-mail: peter.milde@tu-dresden.de

Knowledge on surface potential dynamics is crucial for understanding the performance of modern-type nanoscale devices. We describe an electrical pump-probe approach in Kelvin-probe force microscopy that enables a quantitative measurement of dynamic surface potentials at nanosecond-time and nanometer-length scales. Also, we investigate the performance of pump-probe Kelvin-probe force microscopy with respect to the relevant experimental parameters. We exemplify a measurement on an organic field effect transistor that verifies the undisturbed functionality of our pump-probe approach in terms of simultaneous and quantitative mapping of topographic and electronic information at a high lateral and temporal resolution.

Ultrafast core-loss spectroscopy in four-dimensional electron microscopy

PubMed Central

van der Veen, Renske M.; Penfold, Thomas J.; Zewail, Ahmed H.

2015-01-01

We demonstrate ultrafast core-electron energy-loss spectroscopy in four-dimensional electron microscopy as an element-specific probe of nanoscale dynamics. We apply it to the study of photoexcited graphite with femtosecond and nanosecond resolutions. The transient core-loss spectra, in combination with ab initio molecular dynamics simulations, reveal the elongation of the carbon-carbon bonds, even though the overall behavior is a contraction of the crystal lattice. A prompt energy-gap shrinkage is observed on the picosecond time scale, which is caused by local bond length elongation and the direct renormalization of band energies due to temperature-dependent electron–phonon interactions. PMID:26798793

The impact of atmospheric stability and wind shear on vertical cloud overlap over the Tibetan Plateau

NASA Astrophysics Data System (ADS)

Li, Jiming; Lv, Qiaoyi; Jian, Bida; Zhang, Min; Zhao, Chuanfeng; Fu, Qiang; Kawamoto, Kazuaki; Zhang, Hua

2018-05-01

Studies have shown that changes in cloud cover are responsible for the rapid climate warming over the Tibetan Plateau (TP) in the past 3 decades. To simulate the total cloud cover, atmospheric models have to reasonably represent the characteristics of vertical overlap between cloud layers. Until now, however, this subject has received little attention due to the limited availability of observations, especially over the TP. Based on the above information, the main aim of this study is to examine the properties of cloud overlaps over the TP region and to build an empirical relationship between cloud overlap properties and large-scale atmospheric dynamics using 4 years (2007-2010) of data from the CloudSat cloud product and collocated ERA-Interim reanalysis data. To do this, the cloud overlap parameter α, which is an inverse exponential function of the cloud layer separation D and decorrelation length scale L, is calculated using CloudSat and is discussed. The parameters α and L are both widely used to characterize the transition from the maximum to random overlap assumption with increasing layer separations. For those non-adjacent layers without clear sky between them (that is, contiguous cloud layers), it is found that the overlap parameter α is sensitive to the unique thermodynamic and dynamic environment over the TP, i.e., the unstable atmospheric stratification and corresponding weak wind shear, which leads to maximum overlap (that is, greater α values). This finding agrees well with the previous studies. Finally, we parameterize the decorrelation length scale L as a function of the wind shear and atmospheric stability based on a multiple linear regression. Compared with previous parameterizations, this new scheme can improve the simulation of total cloud cover over the TP when the separations between cloud layers are greater than 1 km. This study thus suggests that the effects of both wind shear and atmospheric stability on cloud overlap should be taken into account in the parameterization of decorrelation length scale L in order to further improve the calculation of the radiative budget and the prediction of climate change over the TP in the atmospheric models.

Finite-size scaling above the upper critical dimension in Ising models with long-range interactions

NASA Astrophysics Data System (ADS)

Flores-Sola, Emilio J.; Berche, Bertrand; Kenna, Ralph; Weigel, Martin

2015-01-01

The correlation length plays a pivotal role in finite-size scaling and hyperscaling at continuous phase transitions. Below the upper critical dimension, where the correlation length is proportional to the system length, both finite-size scaling and hyperscaling take conventional forms. Above the upper critical dimension these forms break down and a new scaling scenario appears. Here we investigate this scaling behaviour by simulating one-dimensional Ising ferromagnets with long-range interactions. We show that the correlation length scales as a non-trivial power of the linear system size and investigate the scaling forms. For interactions of sufficiently long range, the disparity between the correlation length and the system length can be made arbitrarily large, while maintaining the new scaling scenarios. We also investigate the behavior of the correlation function above the upper critical dimension and the modifications imposed by the new scaling scenario onto the associated Fisher relation.

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.

Collapse and Nonlinear Instability of AdS Space with Angular Momentum

NASA Astrophysics Data System (ADS)

Choptuik, Matthew W.; Dias, Óscar J. C.; Santos, Jorge E.; Way, Benson

2017-11-01

We present a numerical study of rotational dynamics in AdS5 with equal angular momenta in the presence of a complex doublet scalar field. We determine that the endpoint of gravitational collapse is a Myers-Perry black hole for high energies and a hairy black hole for low energies. We investigate the time scale for collapse at low energies E , keeping the angular momenta J ∝E in anti-de Sitter (AdS) length units. We find that the inclusion of angular momenta delays the collapse time, but retains a t ˜1 /E scaling. We perturb and evolve rotating boson stars, and find that boson stars near AdS space appear stable, but those sufficiently far from AdS space are unstable. We find that the dynamics of the boson star instability depend on the perturbation, resulting either in collapse to a Myers-Perry black hole, or development towards a stable oscillating solution.

Brownian Dynamics simulations of model colloids in channel geometries and external fields

NASA Astrophysics Data System (ADS)

Siems, Ullrich; Nielaba, Peter

2018-04-01

We review the results of Brownian Dynamics simulations of colloidal particles in external fields confined in channels. Super-paramagnetic Brownian particles are well suited two- dimensional model systems for a variety of problems on different length scales, ranging from pedestrian walking through a bottleneck to ions passing ion-channels in living cells. In such systems confinement into channels can have a great influence on the diffusion and transport properties. Especially we will discuss the crossover from single file diffusion in a narrow channel to the diffusion in the extended two-dimensional system. Therefore a new algorithm for computing the mean square displacement (MSD) on logarithmic time scales is presented. In a different study interacting colloidal particles were dragged over a washboard potential and are additionally confined in a two-dimensional micro-channel. In this system kink and anti-kink solitons determine the depinning process of the particles from the periodic potential.

A Multi-Scale Approach to Airway Hyperresponsiveness: From Molecule to Organ

PubMed Central

Lauzon, Anne-Marie; Bates, Jason H. T.; Donovan, Graham; Tawhai, Merryn; Sneyd, James; Sanderson, Michael J.

2012-01-01

Airway hyperresponsiveness (AHR), a characteristic of asthma that involves an excessive reduction in airway caliber, is a complex mechanism reflecting multiple processes that manifest over a large range of length and time scales. At one extreme, molecular interactions determine the force generated by airway smooth muscle (ASM). At the other, the spatially distributed constriction of the branching airways leads to breathing difficulties. Similarly, asthma therapies act at the molecular scale while clinical outcomes are determined by lung function. These extremes are linked by events operating over intermediate scales of length and time. Thus, AHR is an emergent phenomenon that limits our understanding of asthma and confounds the interpretation of studies that address physiological mechanisms over a limited range of scales. A solution is a modular computational model that integrates experimental and mathematical data from multiple scales. This includes, at the molecular scale, kinetics, and force production of actin-myosin contractile proteins during cross-bridge and latch-state cycling; at the cellular scale, Ca2+ signaling mechanisms that regulate ASM force production; at the tissue scale, forces acting between contracting ASM and opposing viscoelastic tissue that determine airway narrowing; at the organ scale, the topographic distribution of ASM contraction dynamics that determine mechanical impedance of the lung. At each scale, models are constructed with iterations between theory and experimentation to identify the parameters that link adjacent scales. This modular model establishes algorithms for modeling over a wide range of scales and provides a framework for the inclusion of other responses such as inflammation or therapeutic regimes. The goal is to develop this lung model so that it can make predictions about bronchoconstriction and identify the pathophysiologic mechanisms having the greatest impact on AHR and its therapy. PMID:22701430

Submesoscale Dispersion in the Vicinity of the Deepwater Horizon Spill

DTIC Science & Technology

2014-09-02

Dynamics at the submesoscales have been the subject of recent research (16–20). However, the investigation of their effect on ocean transport has been pre...turbulence with localized spectral forcing, to ocean flows subject to the effects of rotation, stratification, and complex forcing at disparate length and...64 pairs) remained too low to be definitive . Results The primary goal of the Grand Lagrangian Deployment (GLAD) experiment was to quantify the scale

Break-up dynamics of fluctuating liquid threads

PubMed Central

Petit, Julien; Rivière, David; Kellay, Hamid; Delville, Jean-Pierre

2012-01-01

The thinning dynamics of a liquid neck before break-up, as may happen when a drop detaches from a faucet or a capillary, follows different rules and dynamic scaling laws depending on the importance of inertia, viscous stresses, or capillary forces. If now the thinning neck reaches dimensions comparable to the thermally excited interfacial fluctuations, as for nanojet break-up or the fragmentation of thermally annealed nanowires, these fluctuations should play a dominant role according to recent theory and observations. Using near-critical interfaces, we here fully characterize the universal dynamics of this thermal fluctuation-dominated regime and demonstrate that the cross-over from the classical two-fluid pinch-off scenario of a liquid thread to the fluctuation-dominated regime occurs at a well-defined neck radius proportional to the thermal length scale. Investigating satellite drop formation, we also show that at the level of the cross-over between these two regimes it is more probable to produce monodisperse droplets because fluctuation-dominated pinch-off may allow the unique situation where satellite drop formation can be inhibited. Nonetheless, the interplay between the evolution of the neck profiles from the classical to the fluctuation-dominated regime and the satellites’ production remains to be clarified. PMID:23090994

Multiscale Simulations of Dynamics of Ferroelectric Domains

NASA Astrophysics Data System (ADS)

Liu, Shi

Ferroelectrics with switchable polarization have many important technological applications, which heavily rely on the interactions between the polarization and external perturbations. Understanding the dynamical response of ferroelectric materials is crucial for the discovery and development of new design principles and engineering strategies for optimized and breakthrough applications of ferroelectrics. We developed a multiscale computational approach that combines methods at different length and time scales to elucidate the connection between local structures, domain dynamics, and macroscopic finite-temperature properties of ferroelectrics. We started from first-principles calculations of ferroelectrics to build a model interatomic potential, enabling large-scale molecular dynamics (MD) simulations. The atomistic insights of nucleation and growth at the domain wall obtained from MD were then incorporated into a continuum model within the framework of Landau-Ginzburg-Devonshire theory. This progressive theoretical framework allows for the first time an efficient and accurate estimation of macroscopic properties such as the coercive field for a broad range of ferroelectrics from first-principles. This multiscale approach has also been applied to explore the effect of dipolar defects on ferroelectric switching and to understand the origin of giant electro-strain coupling. ONR, NSF, Carnegie Institution for Science.

Failure behavior of concrete pile and super-structure dynamic response as a result of soil liquefaction during earthquake

NASA Astrophysics Data System (ADS)

Kaneda, Shogo; Hayashi, Kazuhiro; Hachimori, Wataru; Tamura, Shuji; Saito, Taiki

2017-10-01

In past earthquake disasters, numerous building structure piles were damaged by soil liquefaction occurring during the earthquake. Damage to these piles, because they are underground, is difficult to find. The authors aim to develop a monitoring method of pile damage based on superstructure dynamic response. This paper investigated the relationship between the damage of large cross section cementitious piles and the dynamic response of the super structure using a centrifuge test apparatus. A dynamic specimen used simple cross section pile models consisting of aluminum rod and mortar, a saturated soil (Toyoura sand) of a relative density of 40% and a super structure model of a natural period of 0.63sec. In the shaking table test under a 50G field (length scale of 1/50), excitation was a total of 3 motions scaled from the Rinkai wave at different amplitudes. The maximum acceleration of each of the excitations was 602gal, 336gal and 299gal. The centrifuge test demonstrated the liquefaction of saturated soil and the failure behavior of piles. In the test result, the damage of piles affected the predominant period of acceleration response spectrum on the footing of the superstructure.

Spatially and temporally resolved exciton dynamics and transport in single nanostructures and assemblies

NASA Astrophysics Data System (ADS)

Huang, Libai

2015-03-01

The frontier in solar energy conversion now lies in learning how to integrate functional entities across multiple length scales to create optimal devices. To address this new frontier, I will discuss our recent efforts on elucidating multi-scale energy transfer, migration, and dissipation processes with simultaneous femtosecond temporal resolution and nanometer spatial resolution. We have developed ultrafast microscopy that combines ultrafast spectroscopy with optical microscopy to map exciton dynamics and transport with simultaneous ultrafast time resolution and diffraction-limited spatial resolution. We have employed pump-probe transient absorption microscopy to elucidate morphology and structure dependent exciton dynamics and transport in single nanostructures and molecular assemblies. More specifically, (1) We have applied transient absorption microscopy (TAM) to probe environmental and structure dependent exciton relaxation pathways in sing-walled carbon nanotubes (SWNTs) by mapping dynamics in individual pristine SWNTs with known structures. (2) We have systematically measured and modeled the optical properties of the Frenkel excitons in self-assembled porphyrin tubular aggregates that represent an analog to natural photosynthetic antennae. Using a combination of ultrafast optical microscopy and stochastic exciton modeling, we address exciton transport and relaxation pathways, especially those related to disorder.

Palaeoclimate dynamics : a voyage through scales

NASA Astrophysics Data System (ADS)

Crucifix, Michel; Mitsui, Takahito

2015-04-01

Our knowledge of climate dynamics depends on indirect observations of past climate evolution, as well as on what can be inferred from theoretical arguments. At the scale of the Cenozoic, it is common to define a framework of nested time scales, the longest time scale of interest being related to the slow tectonic evolution, then variability associated with or controlled by the astronomical forcing, and finally the fastest dynamics associated with the natural modes of variability of the ocean and the atmosphere. For example, in a model, the astronomical modes of variability may be simulated with deterministic equations under fixed boundary conditions representing the tectonic state, and associated with stochastic parameterisations of the ocean-atmosphere (chaotic) modes of motion. Bifurcations or, more generally, qualitative changes in climate dynamics may be scanned by changing slowly the tectonic state, in order to provide explanations to observed changes in regimes such as the appearance of ice ages and their changes in length or amplitude. The above framework, largely theorized by B. Saltzman, may still be partly justified but is in need of a review. We address here specifically three questions: To what extent astronomical variability interacts with natural modes of ocean - atmosphere variability ? Specifically, how does millennial variability (e.g.: Dansgaard-Oeschger events) fit the Saltzman scheme ? The astronomical forcing is quasi-periodic, and we recently showed that it may produce somewhat counter-intuitive dynamics associated with the emergence of strange non-chaotic attractors. What are the consequences on the spectrum of climate variability ? What are the effects of centennial climate variability on the slow variability of climate ? These three questions are addressed by reference to recently published material, with the objective of emphasising research questions to be explored in the near future.

Gravitational waves during inflation from a 5D large-scale repulsive gravity model

NASA Astrophysics Data System (ADS)

Reyes, Luz M.; Moreno, Claudia; Madriz Aguilar, José Edgar; Bellini, Mauricio

2012-10-01

We investigate, in the transverse traceless (TT) gauge, the generation of the relic background of gravitational waves, generated during the early inflationary stage, on the framework of a large-scale repulsive gravity model. We calculate the spectrum of the tensor metric fluctuations of an effective 4D Schwarzschild-de Sitter metric on cosmological scales. This metric is obtained after implementing a planar coordinate transformation on a 5D Ricci-flat metric solution, in the context of a non-compact Kaluza-Klein theory of gravity. We found that the spectrum is nearly scale invariant under certain conditions. One interesting aspect of this model is that it is possible to derive the dynamical field equations for the tensor metric fluctuations, valid not just at cosmological scales, but also at astrophysical scales, from the same theoretical model. The astrophysical and cosmological scales are determined by the gravity-antigravity radius, which is a natural length scale of the model, that indicates when gravity becomes repulsive in nature.

Lee waves: Benign and malignant

NASA Technical Reports Server (NTRS)

Wurtele, M. G.; Datta, A.; Sharman, R. D.

1993-01-01

The flow of an incompressible fluid over an obstacle will produce an oscillation in which buoyancy is the restoring force, called a gravity wave. For disturbances of this scale, the atmosphere may be treated as dynamically incompressible, even though there exists a mean static upward density gradient. Even in the linear approximation - i.e., for small disturbances - this model explains a great many of the flow phenomena observed in the lee of mountains. However, nonlinearities do arise importantly, in three ways: (1) through amplification due to the decrease of mean density with height; (2) through the large (scaled) size of the obstacle, such as a mountain range; and (3) from dynamically singular levels in the fluid field. These effects produce a complicated array of phenomena - large departure of the streamlines from their equilibrium levels, high winds, generation of small scales, turbulence, etc. - that present hazards to aircraft and to lee surface areas. The nonlinear disturbances also interact with the larger-scale flow in such a manner as to impact global weather forecasts and the climatological momentum balance. If there is no dynamic barrier, these waves can penetrate vertically into the middle atmosphere (30-100 km), where recent observations show them to be of a length scale that must involve the coriolis force in any modeling. At these altitudes, the amplitude of the waves is very large, and the phenomena associated with these wave dynamics are being studied with a view to their potential impact on high performance aircraft, including the projected National Aerospace Plane (NASP). The presentation shows the results of analysis and of state-of-the-art numerical simulations, validated where possible by observational data, and illustrated with photographs from nature.

Stimulus-dependent modulation of spike burst length in cat striate cortical cells.

PubMed

DeBusk, B C; DeBruyn, E J; Snider, R K; Kabara, J F; Bonds, A B

1997-07-01

Burst activity, defined by groups of two or more spikes with intervals of < or = 8 ms, was analyzed in responses to drifting sinewave gratings elicited from striate cortical neurons in anesthetized cats. Bursting varied broadly across a population of 507 simple and complex cells. Half of this population had > or = 42% of their spikes contained in bursts. The fraction of spikes in bursts did not vary as a function of average firing rate and was stationary over time. Peaks in the interspike interval histograms were found at both 3-5 ms and 10-30 ms. In many cells the locations of these peaks were independent of firing rate, indicating a quantized control of firing behavior at two different time scales. The activity at the shorter time scale most likely results from intrinsic properties of the cell membrane, and that at the longer scale from recurrent network excitation. Burst frequency (bursts per s) and burst length (spikes per burst) both depended on firing rate. Burst frequency was essentially linear with firing rate, whereas burst length was a nonlinear function of firing rate and was also governed by stimulus orientation. At a given firing rate, burst length was greater for optimal orientations than for nonoptimal orientations. No organized orientation dependence was seen in bursts from lateral geniculate nucleus cells. Activation of cortical contrast gain control at low response amplitudes resulted in no burst length modulation, but burst shortening at optimal orientations was found in responses characterized by supersaturation. At a given firing rate, cortical burst length was shortened by microinjection of gamma-aminobutyric acid (GABA), and bursts became longer in the presence of N-methyl-bicuculline, a GABA(A) receptor blocker. These results are consistent with a model in which responses are reduced at nonoptimal orientations, at least in part, by burst shortening that is mediated by GABA. A similar mechanism contributes to response supersaturation at high contrasts via recruitment of inhibitory responses that are tuned to adjacent orientations. Burst length modulation can serve as a form of coding by supporting dynamic, stimulus-dependent reorganization of the effectiveness of individual network connections.

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

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

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling ofmore » NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.« less

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

DOE PAGES

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera; ...

2018-03-06

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling ofmore » NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.« less

An optical sensor for detecting the contact location of a gas-liquid interface on a body.

PubMed

Belden, Jesse; Jandron, Michael

2014-08-01

An optical sensor for detecting the dynamic contact location of a gas-liquid interface along the length of a body is described. The sensor is developed in the context of applications to supercavitating bodies requiring measurement of the dynamic cavity contact location; however, the sensing method is extendable to other applications as well. The optical principle of total internal reflection is exploited to detect changes in refractive index of the medium contacting the body at discrete locations along its length. The derived theoretical operation of the sensor predicts a signal attenuation of 18 dB when a sensed location changes from air-contacting to water-contacting. Theory also shows that spatial resolution (d) scales linearly with sensor length (L(s)) and a resolution of 0.01L(s) can be achieved. A prototype sensor is constructed from simple components and response characteristics are quantified for different ambient light conditions as well as partial wetting states. Three methods of sensor calibration are described and a signal processing framework is developed that allows for robust detection of the gas-liquid contact location. In a tank draining experiment, the prototype sensor resolves the water level with accuracy limited only by the spatial resolution, which is constrained by the experimental setup. A more representative experiment is performed in which the prototype sensor accurately measures the dynamic contact location of a gas cavity on a water tunnel wall.

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

DOE PAGES

Mohamed, Mamdouh S.; Larson, Bennett C.; Tischler, Jonathan Z.; ...

2015-05-18

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoreticalmore » analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kr ner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.« less

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

DOE PAGES

Ackerman, David M.; Evans, James W.

2017-01-19

Here, we perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient D tr(x), at various positions x within themore » pore. D tr(x) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.« less

Tracer counterpermeation analysis of diffusivity in finite-length nanopores with and without single-file dynamics

NASA Astrophysics Data System (ADS)

Ackerman, David M.; Evans, James W.

2017-01-01

We perform a tracer counterpermeation (TCP) analysis for a stochastic model of diffusive transport through a narrow linear pore where passing of species within the pore is inhibited or even excluded (single-file diffusion). TCP involves differently labeled but otherwise identical particles from two decoupled infinite reservoirs adsorbing into opposite ends of the pore, and desorbing from either end. In addition to transient behavior, we assess steady-state concentration profiles, spatial correlations, particle number fluctuations, and diffusion fluxes through the pore. From the profiles and fluxes, we determine a generalized tracer diffusion coefficient Dtr(x ) , at various positions x within the pore. Dtr(x ) has a plateau value in the pore center scaling inversely with the pore length, but it is enhanced near the pore openings. The latter feature reflects the effect of fluctuations in adsorption and desorption, and it is also associated with a nontrivial scaling of the concentration profiles near the pore openings.

Differential Microscopic Mobility of Components within a Deep Eutectic Solvent

DOE PAGES

Wagle, Durgesh V.; Baker, Gary A.; Mamontov, Eugene

2015-07-13

From macroscopic measurements of deep eutectic solvents such as glyceline (1:2 molar ratio of choline chloride to glycerol), the long-range translational diffusion of the larger cation (choline) is known to be slower compared to that of the smaller hydrogen bond donor (glycerol). However, when the diffusion dynamics are analyzed on the subnanometer length scale, we discover that the displacements associated with the localized diffusive motions are actually larger for choline. This counterintuitive diffusive behavior can be understood as follows. The localized diffusive motions confined in the transient cage of neighbor particles, which precede the cage-breaking long-range diffusion jumps, are moremore » spatially constrained for glycerol than for choline because of the stronger hydrogen bonds the former makes with chloride anions. The implications of differential localized mobility of the constituents should be especially important for applications where deep eutectic solvents are confined on the nanometer length scale and their long-range translational diffusion is strongly inhibited (e.g., within microporous media).« less

Relating structure and composition with accessibility of a single catalyst particle using correlative 3-dimensional micro-spectroscopy

DOE PAGES

Liu, Yijin; Meirer, Florian; Krest, Courtney M.; ...

2016-08-30

To understand how hierarchically structured functional materials operate, analytical tools are needed that can reveal small structural and chemical details in large sample volumes. Often, a single method alone is not sufficient to get a complete picture of processes happening at multiple length scales. Here we present a correlative approach combining three-dimensional X-ray imaging techniques at different length scales for the analysis of metal poisoning of an individual catalyst particle. The correlative nature of the data allowed establishing a macro-pore network model that interprets metal accumulations as a resistance to mass transport and can, by tuning the effect of metalmore » deposition, simulate the response of the network to a virtual ageing of the catalyst particle. In conclusion, the developed approach is generally applicable and provides an unprecedented view on dynamic changes in a material’s pore space, which is an essential factor in the rational design of functional porous materials.« less

Using adaptive-mesh refinement in SCFT simulations of surfactant adsorption

NASA Astrophysics Data System (ADS)

Sides, Scott; Kumar, Rajeev; Jamroz, Ben; Crockett, Robert; Pletzer, Alex

2013-03-01

Adsorption of surfactants at interfaces is relevant to many applications such as detergents, adhesives, emulsions and ferrofluids. Atomistic simulations of interface adsorption are challenging due to the difficulty of modeling the wide range of length scales in these problems: the thin interface region in equilibrium with a large bulk region that serves as a reservoir for the adsorbed species. Self-consistent field theory (SCFT) has been extremely useful for studying the morphologies of dense block copolymer melts. Field-theoretic simulations such as these are able to access large length and time scales that are difficult or impossible for particle-based simulations such as molecular dynamics. However, even SCFT methods can be difficult to apply to systems in which small spatial regions might require finer resolution than most of the simulation grid (eg. interface adsorption and confinement). We will present results on interface adsorption simulations using PolySwift++, an object-oriented, polymer SCFT simulation code aided by the Tech-X Chompst library that enables via block-structured AMR calculations with PETSc.

Texture sensing of cytoskeletal dynamics in cell migration

NASA Astrophysics Data System (ADS)

Das, Satarupa; Lee, Rachel; Hourwitz, Matthew J.; Sun, Xiaoyu; Parent, Carole; Fourkas, John T.; Losert, Wolfgang

Migrating cells can be directed towards a target by gradients in properties such as chemical concentration or mechanical properties of the surrounding microenvironment. In previous studies we have shown that micro/nanotopographical features on scales comparable to those of natural collagen fibers can guide fast migrating amoeboid cells by aligning actin polymerization waves to such nanostructures. We find that actin microfilaments and microtubules are aligned along the nanoridge topographies, modulating overall cell polarity and directional migration in epithelial cells. This work shows that topographic features on a biologically relevant length scale can modulate migration outcomes by affecting the texture sensing property of the cytoskeleton.

Scaled boundary finite element simulation and modeling of the mechanical behavior of cracked nanographene sheets

NASA Astrophysics Data System (ADS)

Honarmand, M.; Moradi, M.

2018-06-01

In this paper, by using scaled boundary finite element method (SBFM), a perfect nanographene sheet or cracked ones were simulated for the first time. In this analysis, the atomic carbon bonds were modeled by simple bar elements with circular cross-sections. Despite of molecular dynamics (MD), the results obtained from SBFM analysis are quite acceptable for zero degree cracks. For all angles except zero, Griffith criterion can be applied for the relation between critical stress and crack length. Finally, despite the simplifications used in nanographene analysis, obtained results can simulate the mechanical behavior with high accuracy compared with experimental and MD ones.

Negative Binomial Fits to Multiplicity Distributions from Central Collisions of (16)O+Cu at 14.6A GeV/c and Intermittency

NASA Technical Reports Server (NTRS)

Tannenbaum, M. J.

1994-01-01

The concept of "Intermittency" was introduced by Bialas and Peschanski to try to explain the "large" fluctuations of multiplicity in restricted intervals of rapidity or pseudorapidity. A formalism was proposed to to study non-statistical (more precisely, non-Poisson) fluctuations as a function of the size of rapidity interval, and it was further suggested that the "spikes" in the rapidity fluctuations were evidence of fractal or intermittent behavior, in analogy to turbulence in fluid dynamics which is characterized by self-similar fluctuations at all scales-the absence of well defined scale of length.

Fractal mechanisms in the electrophysiology of the heart

NASA Technical Reports Server (NTRS)

Goldberger, A. L.

1992-01-01

The mathematical concept of fractals provides insights into complex anatomic branching structures that lack a characteristic (single) length scale, and certain complex physiologic processes, such as heart rate regulation, that lack a single time scale. Heart rate control is perturbed by alterations in neuro-autonomic function in a number of important clinical syndromes, including sudden cardiac death, congestive failure, cocaine intoxication, fetal distress, space sickness and physiologic aging. These conditions are associated with a loss of the normal fractal complexity of interbeat interval dynamics. Such changes, which may not be detectable using conventional statistics, can be quantified using new methods derived from "chaos theory.".

On scattered waves and lipid domains: detecting membrane rafts with X-rays and neutrons

DOE PAGES

Marquardt, Drew; Heberle, Frederick A.; Nickels, Jonathan D.; ...

2015-09-21

In order to understand the biological role of lipids in cell membranes, it is necessary to determine the mesoscopic structure of well-defined model membrane systems. Neutron and X-ray scattering are non-invasive, probe-free techniques that have been used extensively in such systems to probe length scales ranging from angstroms to microns, and dynamics occurring over picosecond to millisecond time scales. Finally, recent developments in the area of phase separated lipid systems mimicking membrane rafts will be presented, and the underlying concepts of the different scattering techniques used to study them will be discussed in detail.

Regular oscillatory behavior of aqueous solutions of CuII salts related to effects on equilibrium dynamics of ortho/para hydrogen spin isomers of water.

PubMed

Morré, D J; Orczyk, J; Hignite, H; Kim, C

2008-02-01

Cell surface and growth-related NADH oxidases with protein disulfide-thiol interchange activity, ECTO-NOX, exhibit copper-dependent, clock-related, temperature-independent and entrainable patterns of regular oscillations in the rate of oxidation of NAD(P)H as do aqueous solutions of copper salts. Because of time scale similarities, a basis for the oscillatory patterns in nuclear spin orientations of the hydrogen atoms of the copper-associated water was sought. Extended X-ray absorption fine structure (EXAFS) measurements at 9302 eV on pure water were periodic with a ca. 3.5 min peak to peak separation. Decomposition fits revealed 5 unequally spaced maxima similar to those observed previously for Cu(II)Cl(2) to generate a period length of about 18 min. With D(2)O, the period length was proportionately increased by 30% to 24 min. The redox potential of water and of D(2)O also oscillated with 18 and 24 min period lengths, respectively. Measurements in the middle infrared spectral region above a water sample surface revealed apparent oscillations in the two alternative orientations of the nuclear spins (ortho and para) of the hydrogen atoms of the water or D(2)O with 5 unequally spaced maxima and respective period lengths of 18 and 24 min. Thus, the time keeping oscillations of ECTO-NOX proteins appear to reflect the equilibrium dynamics of ortho-para hydrogen atom spin ratios of water where the presence of metal cations such as Cu(II) in solution determine period length.

Enstrophy Cascade in Decaying Two-Dimensional Quantum Turbulence

NASA Astrophysics Data System (ADS)

Reeves, Matthew T.; Billam, Thomas P.; Yu, Xiaoquan; Bradley, Ashton S.

2017-11-01

We report evidence for an enstrophy cascade in large-scale point-vortex simulations of decaying two-dimensional quantum turbulence. Devising a method to generate quantum vortex configurations with kinetic energy narrowly localized near a single length scale, the dynamics are found to be well characterized by a superfluid Reynolds number Res that depends only on the number of vortices and the initial kinetic energy scale. Under free evolution the vortices exhibit features of a classical enstrophy cascade, including a k-3 power-law kinetic energy spectrum, and constant enstrophy flux associated with inertial transport to small scales. Clear signatures of the cascade emerge for N ≳500 vortices. Simulating up to very large Reynolds numbers (N =32 768 vortices), additional features of the classical theory are observed: the Kraichnan-Batchelor constant is found to converge to C'≈1.6 , and the width of the k-3 range scales as Res1 /2 .

Deviations from uniform power law scaling in nonstationary time series

NASA Technical Reports Server (NTRS)

Viswanathan, G. M.; Peng, C. K.; Stanley, H. E.; Goldberger, A. L.

1997-01-01

A classic problem in physics is the analysis of highly nonstationary time series that typically exhibit long-range correlations. Here we test the hypothesis that the scaling properties of the dynamics of healthy physiological systems are more stable than those of pathological systems by studying beat-to-beat fluctuations in the human heart rate. We develop techniques based on the Fano factor and Allan factor functions, as well as on detrended fluctuation analysis, for quantifying deviations from uniform power-law scaling in nonstationary time series. By analyzing extremely long data sets of up to N = 10(5) beats for 11 healthy subjects, we find that the fluctuations in the heart rate scale approximately uniformly over several temporal orders of magnitude. By contrast, we find that in data sets of comparable length for 14 subjects with heart disease, the fluctuations grow erratically, indicating a loss of scaling stability.

Equation-free multiscale computation: algorithms and applications.

PubMed

Kevrekidis, Ioannis G; Samaey, Giovanni

2009-01-01

In traditional physicochemical modeling, one derives evolution equations at the (macroscopic, coarse) scale of interest; these are used to perform a variety of tasks (simulation, bifurcation analysis, optimization) using an arsenal of analytical and numerical techniques. For many complex systems, however, although one observes evolution at a macroscopic scale of interest, accurate models are only given at a more detailed (fine-scale, microscopic) level of description (e.g., lattice Boltzmann, kinetic Monte Carlo, molecular dynamics). Here, we review a framework for computer-aided multiscale analysis, which enables macroscopic computational tasks (over extended spatiotemporal scales) using only appropriately initialized microscopic simulation on short time and length scales. The methodology bypasses the derivation of macroscopic evolution equations when these equations conceptually exist but are not available in closed form-hence the term equation-free. We selectively discuss basic algorithms and underlying principles and illustrate the approach through representative applications. We also discuss potential difficulties and outline areas for future research.

Telomerecat: A ploidy-agnostic method for estimating telomere length from whole genome sequencing data.

PubMed

Farmery, James H R; Smith, Mike L; Lynch, Andy G

2018-01-22

Telomere length is a risk factor in disease and the dynamics of telomere length are crucial to our understanding of cell replication and vitality. The proliferation of whole genome sequencing represents an unprecedented opportunity to glean new insights into telomere biology on a previously unimaginable scale. To this end, a number of approaches for estimating telomere length from whole-genome sequencing data have been proposed. Here we present Telomerecat, a novel approach to the estimation of telomere length. Previous methods have been dependent on the number of telomeres present in a cell being known, which may be problematic when analysing aneuploid cancer data and non-human samples. Telomerecat is designed to be agnostic to the number of telomeres present, making it suited for the purpose of estimating telomere length in cancer studies. Telomerecat also accounts for interstitial telomeric reads and presents a novel approach to dealing with sequencing errors. We show that Telomerecat performs well at telomere length estimation when compared to leading experimental and computational methods. Furthermore, we show that it detects expected patterns in longitudinal data, repeated measurements, and cross-species comparisons. We also apply the method to a cancer cell data, uncovering an interesting relationship with the underlying telomerase genotype.

Catalytic dimer nanomotors: continuum theory and microscopic dynamics.

PubMed

Reigh, Shang Yik; Kapral, Raymond

2015-04-28

Synthetic chemically-powered motors with various geometries have potentially new applications involving dynamics on very small scales. Self-generated concentration and fluid flow fields, which depend on geometry, play essential roles in motor dynamics. Sphere-dimer motors, comprising linked catalytic and noncatalytic spheres, display more complex versions of such fields, compared to the often-studied spherical Janus motors. By making use of analytical continuum theory and particle-based simulations we determine the concentration fields, and both the complex structure of the near-field and point-force dipole nature of the far-field behavior of the solvent velocity field that are important for studies of collective motor motion. We derive the dependence of motor velocity on geometric factors such as sphere size and dimer bond length and, thus, show how to construct motors with specific characteristics.

Simultaneous multiscale measurements on dynamic deformation of a magnesium alloy with synchrotron x-ray imaging and diffraction

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

Lu, L.; Sun, T.; Fezzaa, K.

Dynamic split Hopkinson pressure bar experiments with in situ synchrotron x-ray imaging and diffraction are conducted on a rolled magnesium alloy at high strain rates of ~5500 s-1. High speed multiscale measurements including stress–strain curves (macroscale), strain fields (mesoscale), and diffraction patterns (microscale) are obtained simultaneously, revealing strong anisotropy in deformation across different length scales. {1012} extension twinning induces homogenized strain fields and gives rise to rapid increase in strain hardening rate, while dislocation motion leads to inhomogeneous deformation and a decrease in strain hardening rate. During the early stage of plastic deformation, twinning is dominant in dynamic compression, whilemore » dislocation motion prevails in quasi-static loading, manifesting a strain-rate dependence of deformation.« less

Scaling law on formation and rupture of a dynamical liquid bridge

NASA Astrophysics Data System (ADS)

Zhang, Huang; Zhang, Zehao; Liu, Qianfeng; Li, Shuiqing; Department of Thermal Engineering, Tsinghua University Collaboration; Institute of Nuclear Energy; Technology, Tsinghua University Collaboration

2017-11-01

The formation and breakup of a pendular liquid bridge in dynamic state is investigated experimentally. The experimental setup arises from a system to measure the coefficient of restitution (COR) of a glass sphere impacting and bouncing on a wetted surface. We compare the effect of surface tension and gravity on the liquid bridge rupture by the capillary length κ-1. For water and liquid 1 (50% water mixed with 50% glycerol), the gravity is dominant on the liquid bridge breakup. And we find that the rupture distance is in good linear trend with the non-dimensional number G by the scaling law analysis. Further, for liquid 2 (25% water mixed with 75% glycerol) that is relatively high viscous, the linear changing of the rupture distance with the capillary number Ca is found. The relation of the rupture distance with G and Ca would be helpful in understanding the complex behavior of the dynamical liquid bridge. This work was funded by the Major State Basic Research Development Program of China (Grant No. 2016YFC0203705) and the China Postdoctoral Science Foundation (Grant No. 2016M601024).

Draft De Novo Transcriptome of the Rat Kangaroo Potorous tridactylus as a Tool for Cell Biology

PubMed Central

Udy, Dylan B.; Voorhies, Mark; Chan, Patricia P.; Lowe, Todd M.; Dumont, Sophie

2015-01-01

The rat kangaroo (long-nosed potoroo, Potorous tridactylus) is a marsupial native to Australia. Cultured rat kangaroo kidney epithelial cells (PtK) are commonly used to study cell biological processes. These mammalian cells are large, adherent, and flat, and contain large and few chromosomes—and are thus ideal for imaging intra-cellular dynamics such as those of mitosis. Despite this, neither the rat kangaroo genome nor transcriptome have been sequenced, creating a challenge for probing the molecular basis of these cellular dynamics. Here, we present the sequencing, assembly and annotation of the draft rat kangaroo de novo transcriptome. We sequenced 679 million reads that mapped to 347,323 Trinity transcripts and 20,079 Unigenes. We present statistics emerging from transcriptome-wide analyses, and analyses suggesting that the transcriptome covers full-length sequences of most genes, many with multiple isoforms. We also validate our findings with a proof-of-concept gene knockdown experiment. We expect that this high quality transcriptome will make rat kangaroo cells a more tractable system for linking molecular-scale function and cellular-scale dynamics. PMID:26252667

Draft De Novo Transcriptome of the Rat Kangaroo Potorous tridactylus as a Tool for Cell Biology.

PubMed

Udy, Dylan B; Voorhies, Mark; Chan, Patricia P; Lowe, Todd M; Dumont, Sophie

2015-01-01

The rat kangaroo (long-nosed potoroo, Potorous tridactylus) is a marsupial native to Australia. Cultured rat kangaroo kidney epithelial cells (PtK) are commonly used to study cell biological processes. These mammalian cells are large, adherent, and flat, and contain large and few chromosomes-and are thus ideal for imaging intra-cellular dynamics such as those of mitosis. Despite this, neither the rat kangaroo genome nor transcriptome have been sequenced, creating a challenge for probing the molecular basis of these cellular dynamics. Here, we present the sequencing, assembly and annotation of the draft rat kangaroo de novo transcriptome. We sequenced 679 million reads that mapped to 347,323 Trinity transcripts and 20,079 Unigenes. We present statistics emerging from transcriptome-wide analyses, and analyses suggesting that the transcriptome covers full-length sequences of most genes, many with multiple isoforms. We also validate our findings with a proof-of-concept gene knockdown experiment. We expect that this high quality transcriptome will make rat kangaroo cells a more tractable system for linking molecular-scale function and cellular-scale dynamics.

Fast Particle Methods for Multiscale Phenomena Simulations

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.; Wray, A.; Shariff, K.; Pohorille, Andrew

2000-01-01

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Riparian vegetation controls on the hydraulic geometry of streams

NASA Astrophysics Data System (ADS)

McBride, M.

2010-12-01

A synthesis of field measurements, remote observations, and numerical modeling techniques highlights the significance of riparian vegetation in determining the geometry of streams and impacting sediment transport dynamics in temperate, Piedmont regions. Specifically, forested and grassy riparian vegetation establish streams with significantly different widths and with different timescales for attaining a state of dynamic equilibrium. The interactions between riparian vegetation, channel form, and channel dynamics are scale dependent. Scale dependency arises because of variations in ratios of vegetation length scales and geomorphic scales (e.g., channel width and depth). Stream reaches with grassy vegetation experience more frequent overbank discharges, migrate more quickly, and exhibit a more classic dynamic equilibrium than forested reaches. These phenomena are relevant to current watershed management efforts that aim to reduce sediment and nutrient loads to receiving water bodies, such as the Chesapeake Bay. The reforestation of riparian buffers is a common restoration technique that intends to improve water quality, temperature regimes, and in-stream physical habitat. Passive reforestation of riparian areas along a tributary to Sleepers River in Danville, VT, USA caused an increase in channel width and cross-sectional area over a 40-year period. From a comparison of historical records and current cross-sectional dimensions, the channel widening resulted in the mobilization of approximately 85 kg/ha/yr of floodplain sediments. Long-term monitoring of suspended sediments in an adjacent watershed indicates that this sediment source may account for roughly 40 percent of the total suspended sediment load. In some instances, increased sediment loads associated with channel widening may be an unforeseen consequence that compromises riparian restoration efforts.

Impact of jamming on collective cell migration

NASA Astrophysics Data System (ADS)

Nnetu, Kenechukwu David; Knorr, Melanie; Pawlizak, Steve; Fuhs, Thomas; Zink, Mareike; KäS, Josef A.

2012-02-01

Multi-cellular migration plays an important role in physiological processes such as embryogenesis, cancer metastasis and tissue repair. During migration, single cells undergo cycles of extension, adhesion and retraction resulting in morphological changes. In a confluent monolayer, there are inter-cellular interactions and crowding, however, the impact of these interactions on the dynamics and elasticity of the monolayer at the multi-cellular and single cell level is not well understood. Here we study the dynamics of a confluent epithelial monolayer by simultaneously measuring cell motion at the multi-cellular and single cell level for various cell densities and tensile elasticity. At the multi-cellular level, the system exhibited spatial kinetic transitions from isotropic to anisotropic migration on long times and the velocity of the monolayer decreased with increasing cell density. Moreover, the dynamics was spatially and temporally heterogeneous. Interestingly, the dynamics was also heterogeneous in wound-healing assays and the correlation length was fitted by compressed exponential. On the single cell scale, we observed transient caging effects with increasing cage rearrangement times as the system age due to an increase in density. Also, the density dependent elastic modulus of the monolayer scaled as a weak power law. Together, these findings suggest that caging effects at the single cell level initiates a slow and heterogeneous dynamics at the multi-cellular level which is similar to the glassy dynamics of deformable colloidal systems.

Multiscale turbulence models based on convected fluid microstructure

NASA Astrophysics Data System (ADS)

Holm, Darryl D.; Tronci, Cesare

2012-11-01

The Euler-Poincaré approach to complex fluids is used to derive multiscale equations for computationally modeling Euler flows as a basis for modeling turbulence. The model is based on a kinematic sweeping ansatz (KSA) which assumes that the mean fluid flow serves as a Lagrangian frame of motion for the fluctuation dynamics. Thus, we regard the motion of a fluid parcel on the computationally resolvable length scales as a moving Lagrange coordinate for the fluctuating (zero-mean) motion of fluid parcels at the unresolved scales. Even in the simplest two-scale version on which we concentrate here, the contributions of the fluctuating motion under the KSA to the mean motion yields a system of equations that extends known results and appears to be suitable for modeling nonlinear backscatter (energy transfer from smaller to larger scales) in turbulence using multiscale methods.

Three-Dimensional Muscle Architecture and Comprehensive Dynamic Properties of Rabbit Gastrocnemius, Plantaris and Soleus: Input for Simulation Studies

PubMed Central

Siebert, Tobias; Leichsenring, Kay; Rode, Christian; Wick, Carolin; Stutzig, Norman; Schubert, Harald; Blickhan, Reinhard; Böl, Markus

2015-01-01

The vastly increasing number of neuro-muscular simulation studies (with increasing numbers of muscles used per simulation) is in sharp contrast to a narrow database of necessary muscle parameters. Simulation results depend heavily on rough parameter estimates often obtained by scaling of one muscle parameter set. However, in vivo muscles differ in their individual properties and architecture. Here we provide a comprehensive dataset of dynamic (n = 6 per muscle) and geometric (three-dimensional architecture, n = 3 per muscle) muscle properties of the rabbit calf muscles gastrocnemius, plantaris, and soleus. For completeness we provide the dynamic muscle properties for further important shank muscles (flexor digitorum longus, extensor digitorum longus, and tibialis anterior; n = 1 per muscle). Maximum shortening velocity (normalized to optimal fiber length) of the gastrocnemius is about twice that of soleus, while plantaris showed an intermediate value. The force-velocity relation is similar for gastrocnemius and plantaris but is much more bent for the soleus. Although the muscles vary greatly in their three-dimensional architecture their mean pennation angle and normalized force-length relationships are almost similar. Forces of the muscles were enhanced in the isometric phase following stretching and were depressed following shortening compared to the corresponding isometric forces. While the enhancement was independent of the ramp velocity, the depression was inversely related to the ramp velocity. The lowest effect strength for soleus supports the idea that these effects adapt to muscle function. The careful acquisition of typical dynamical parameters (e.g. force-length and force-velocity relations, force elongation relations of passive components), enhancement and depression effects, and 3D muscle architecture of calf muscles provides valuable comprehensive datasets for e.g. simulations with neuro-muscular models, development of more realistic muscle models, or simulation of muscle packages. PMID:26114955

Timing the start of division in E. coli: a single-cell study

NASA Astrophysics Data System (ADS)

Reshes, G.; Vanounou, S.; Fishov, I.; Feingold, M.

2008-12-01

We monitor the shape dynamics of individual E. coli cells using time-lapse microscopy together with accurate image analysis. This allows measuring the dynamics of single-cell parameters throughout the cell cycle. In previous work, we have used this approach to characterize the main features of single-cell morphogenesis between successive divisions. Here, we focus on the behavior of the parameters that are related to cell division and study their variation over a population of 30 cells. In particular, we show that the single-cell data for the constriction width dynamics collapse onto a unique curve following appropriate rescaling of the corresponding variables. This suggests the presence of an underlying time scale that determines the rate at which the cell cycle advances in each individual cell. For the case of cell length dynamics a similar rescaling of variables emphasizes the presence of a breakpoint in the growth rate at the time when division starts, τc. We also find that the τc of individual cells is correlated with their generation time, τg, and inversely correlated with the corresponding length at birth, L0. Moreover, the extent of the T-period, τg - τc, is apparently independent of τg. The relations between τc, τg and L0 indicate possible compensation mechanisms that maintain cell length variability at about 10%. Similar behavior was observed for both fast-growing cells in a rich medium (LB) and for slower growth in a minimal medium (M9-glucose). To reveal the molecular mechanisms that lead to the observed organization of the cell cycle, we should further extend our approach to monitor the formation of the divisome.

Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Pande, Vijay S.

2018-01-01

Markov state models (MSMs) have been widely used to analyze computer simulations of various biomolecular systems. They can capture conformational transitions much slower than an average or maximal length of a single molecular dynamics (MD) trajectory from the set of trajectories used to build the MSM. A rule of thumb claiming that the slowest implicit time scale captured by an MSM should be comparable by the order of magnitude to the aggregate duration of all MD trajectories used to build this MSM has been known in the field. However, this rule has never been formally proved. In this work, we present analytical results for the slowest time scale in several types of MSMs, supporting the above rule. We conclude that the slowest implicit time scale equals the product of the aggregate sampling and four factors that quantify: (1) how much statistics on the conformational transitions corresponding to the longest implicit time scale is available, (2) how good the sampling of the destination Markov state is, (3) the gain in statistics from using a sliding window for counting transitions between Markov states, and (4) a bias in the estimate of the implicit time scale arising from finite sampling of the conformational transitions. We demonstrate that in many practically important cases all these four factors are on the order of unity, and we analyze possible scenarios that could lead to their significant deviation from unity. Overall, we provide for the first time analytical results on the slowest time scales captured by MSMs. These results can guide further practical applications of MSMs to biomolecular dynamics and allow for higher computational efficiency of simulations.

Effect of critical molecular weight of PEO in epoxy/EPO blends as characterized by advanced DSC and solid-state NMR

NASA Astrophysics Data System (ADS)

Wang, Xiaoliang; Lu, Shoudong; Sun, Pingchuan; Xue, Gi

2013-03-01

The differential scanning calorimetry (DSC) and solid state NMR have been used to systematically study the length scale of the miscibility and local dynamics of the epoxy resin/poly(ethylene oxide) (ER/PEO) blends with different PEO molecular weight. By DSC, we found that the diffusion behavior of PEO with different Mw is an important factor in controlling these behaviors upon curing. We further employed two-dimensional 13C-{1H}PISEMA NMR experiment to elucidate the possible weak interaction and detailed local dynamics in ER/PEO blends. The CH2O group of PEO forms hydrogen bond with hydroxyl proton of cured-ER ether group, and its local dynamics frozen by such interaction. Our finding indicates that molecular weight (Mw) of PEO is a crucial factor in controlling the miscibility, chain dynamics and hydrogen bonding interaction in these blends.

Dynamics of Nanoparticles in Entangled Polymer Solutions

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

Nath, Pooja; Mangal, Rahul; Kohle, Ferdinand

The mean square displacement < r 2 > of nanoparticle probes dispersed in simple isotropic liquids and in polymer solutions is interrogated using fluorescence correlation spectroscopy and single-particle tracking (SPT) experiments. Probe dynamics in different regimes of particle diameter (d), relative to characteristic polymer length scales, including the correlation length (ξ), the entanglement mesh size (a), and the radius of gyration (R g), are investigated. In simple fluids and for polymer solutions in which d >> R g, long-time particle dynamics obey random-walk statistics < r 2 >:t, with the bulk zero-shear viscosity of the polymer solution determining the frictionalmore » resistance to particle motion. In contrast, in polymer solutions with d < R g, polymer molecules in solution exert noncontinuum resistances to particle motion and nanoparticle probes appear to interact hydrodynamically only with a local fluid medium with effective drag comparable to that of a solution of polymer chain segments with sizes similar to those of the nanoparticle probes. Under these conditions, the nanoparticles exhibit orders of magnitude faster dynamics than those expected from continuum predictions based on the Stokes–Einstein relation. SPT measurements further show that when d > a, nanoparticle dynamics transition from diffusive to subdiffusive on long timescales, reminiscent of particle transport in a field with obstructions. This last finding is in stark contrast to the nanoparticle dynamics observed in entangled polymer melts, where X-ray photon correlation spectroscopy measurements reveal faster but hyperdiffusive dynamics. As a result, we analyze these results with the help of the hopping model for particle dynamics in polymers proposed by Cai et al. and, on that basis, discuss the physical origins of the local drag experienced by the nanoparticles in entangled polymer solutions.« less

Dynamics of Nanoparticles in Entangled Polymer Solutions

DOE PAGES

Nath, Pooja; Mangal, Rahul; Kohle, Ferdinand; ...

2017-12-01

The mean square displacement < r 2 > of nanoparticle probes dispersed in simple isotropic liquids and in polymer solutions is interrogated using fluorescence correlation spectroscopy and single-particle tracking (SPT) experiments. Probe dynamics in different regimes of particle diameter (d), relative to characteristic polymer length scales, including the correlation length (ξ), the entanglement mesh size (a), and the radius of gyration (R g), are investigated. In simple fluids and for polymer solutions in which d >> R g, long-time particle dynamics obey random-walk statistics < r 2 >:t, with the bulk zero-shear viscosity of the polymer solution determining the frictionalmore » resistance to particle motion. In contrast, in polymer solutions with d < R g, polymer molecules in solution exert noncontinuum resistances to particle motion and nanoparticle probes appear to interact hydrodynamically only with a local fluid medium with effective drag comparable to that of a solution of polymer chain segments with sizes similar to those of the nanoparticle probes. Under these conditions, the nanoparticles exhibit orders of magnitude faster dynamics than those expected from continuum predictions based on the Stokes–Einstein relation. SPT measurements further show that when d > a, nanoparticle dynamics transition from diffusive to subdiffusive on long timescales, reminiscent of particle transport in a field with obstructions. This last finding is in stark contrast to the nanoparticle dynamics observed in entangled polymer melts, where X-ray photon correlation spectroscopy measurements reveal faster but hyperdiffusive dynamics. As a result, we analyze these results with the help of the hopping model for particle dynamics in polymers proposed by Cai et al. and, on that basis, discuss the physical origins of the local drag experienced by the nanoparticles in entangled polymer solutions.« less

High-speed nanoscale characterization of dewetting via dynamic transmission electron microscopy

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

Hihath, Sahar; Department of Physics, University of California, Davis, 1 Shields Ave., Davis, California 95616; Santala, Melissa K.

The dewetting of thin films can occur in either the solid or the liquid state for which different mass transport mechanisms are expected to control morphological changes. Traditionally, dewetting dynamics have been examined on time scales between several seconds to hours, and length scales ranging between nanometers and millimeters. The determination of mass transport mechanisms on the nanoscale, however, requires nanoscale spatial resolution and much shorter time scales. This study reports the high-speed observation of dewetting phenomena for kinetically constrained Ni thin films on crystalline SrTiO{sub 3} substrates. Movie-mode Dynamic Transmission Electron Microscopy (DTEM) was used for high-speed image acquisitionmore » during thin film dewetting at different temperatures. DTEM imaging confirmed that the initial stages of film agglomeration include edge retraction, hole formation, and growth. Finite element modeling was used to simulate temperature distributions within the DTEM samples after laser irradiation with different energies. For pulsed laser irradiation at 18 μJ, experimentally observed hole growth suggests that Marangoni flow dominates hole formation in the liquid nickel film. After irradiation with 13.8 μJ, however, the observations suggest that dewetting was initiated by nucleation of voids followed by hole growth through solid-state surface diffusion.« less

Stochastic thermodynamics across scales: Emergent inter-attractoral discrete Markov jump process and its underlying continuous diffusion

NASA Astrophysics Data System (ADS)

Santillán, Moisés; Qian, Hong

2013-01-01

We investigate the internal consistency of a recently developed mathematical thermodynamic structure across scales, between a continuous stochastic nonlinear dynamical system, i.e., a diffusion process with Langevin and Fokker-Planck equations, and its emergent discrete, inter-attractoral Markov jump process. We analyze how the system’s thermodynamic state functions, e.g. free energy F, entropy S, entropy production ep, free energy dissipation Ḟ, etc., are related when the continuous system is described with coarse-grained discrete variables. It is shown that the thermodynamics derived from the underlying, detailed continuous dynamics gives rise to exactly the free-energy representation of Gibbs and Helmholtz. That is, the system’s thermodynamic structure is the same as if one only takes a middle road and starts with the natural discrete description, with the corresponding transition rates empirically determined. By natural we mean in the thermodynamic limit of a large system, with an inherent separation of time scales between inter- and intra-attractoral dynamics. This result generalizes a fundamental idea from chemistry, and the theory of Kramers, by incorporating thermodynamics: while a mechanical description of a molecule is in terms of continuous bond lengths and angles, chemical reactions are phenomenologically described by a discrete representation, in terms of exponential rate laws and a stochastic thermodynamics.

Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

DOE PAGES

Adalsteinsson, Helgi; Debusschere, Bert J.; Long, Kevin R.; ...

2008-01-01

Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C) multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-levelmore » dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.« less

The Impact of Collective Molecular Dynamics on Physiological and Biological Functionalities of Artificial and Biological Membranes

NASA Astrophysics Data System (ADS)

Rheinstadter, Maikel

2008-03-01

We use neutron, X-ray and light scattering techniques to determine dynamical and structural properties of artificial and biological membranes. The combination of various techniques enlarges the window to length scales from the nearest-neighbor distances of lipid molecules to more than 10-6m, covering time scales from about 0.1 ps to 1 s. The main research objective is to quantify collective molecular fluctuations in these systems and to establish relationships to physiological and biological functions of the bilayers, such as transmembrane transport. The motivation for this project is twofold: 1) By understanding fundamental properties of bilayers at the microscopic and mesoscopic level, we aim to tailor membranes with specific properties such as permeability and elasticity. 2) By relating dynamical fluctuations to physiological and biological functions, we can gain a deeper understanding of the bilayers on a molecular scale that may help optimizing the transmembrane transport of certain drugs. We show how bilayer permeability, elasticity and inter protein excitations can be determined from the experiments. M.C. Rheinstädter et al., Phys. Rev. Lett. 93, 108107 (2004); Phys. Rev. Lett. 97, 048103 (2006); Phys. Rev. E 75, 011907 (2007);J. Vac. Soc. Technol. A 24, 1191 (2006).

Aggrecan nanoscale solid-fluid interactions are a primary determinant of cartilage dynamic mechanical properties.

PubMed

Nia, Hadi Tavakoli; Han, Lin; Bozchalooi, Iman Soltani; Roughley, Peter; Youcef-Toumi, Kamal; Grodzinsky, Alan J; Ortiz, Christine

2015-03-24

Poroelastic interactions between interstitial fluid and the extracellular matrix of connective tissues are critical to biological and pathophysiological functions involving solute transport, energy dissipation, self-stiffening and lubrication. However, the molecular origins of poroelasticity at the nanoscale are largely unknown. Here, the broad-spectrum dynamic nanomechanical behavior of cartilage aggrecan monolayer is revealed for the first time, including the equilibrium and instantaneous moduli and the peak in the phase angle of the complex modulus. By performing a length scale study and comparing the experimental results to theoretical predictions, we confirm that the mechanism underlying the observed dynamic nanomechanics is due to solid-fluid interactions (poroelasticity) at the molecular scale. Utilizing finite element modeling, the molecular-scale hydraulic permeability of the aggrecan assembly was quantified (kaggrecan = (4.8 ± 2.8) × 10(-15) m(4)/N·s) and found to be similar to the nanoscale hydraulic permeability of intact normal cartilage tissue but much lower than that of early diseased tissue. The mechanisms underlying aggrecan poroelasticity were further investigated by altering electrostatic interactions between the molecule's constituent glycosaminoglycan chains: electrostatic interactions dominated steric interactions in governing molecular behavior. While the hydraulic permeability of aggrecan layers does not change across species and age, aggrecan from adult human cartilage is stiffer than the aggrecan from newborn human tissue.

Fractal analysis of narwhal space use patterns.

PubMed

Laidre, Kristin L; Heide-Jørgensen, Mads P; Logsdon, Miles L; Hobbs, Roderick C; Dietz, Rune; VanBlaricom, Glenn R

2004-01-01

Quantifying animal movement in response to a spatially and temporally heterogeneous environment is critical to understanding the structural and functional landscape influences on population viability. Generalities of landscape structure can easily be extended to the marine environment, as marine predators inhabit a patchy, dynamic system, which influences animal choice and behavior. An innovative use of the fractal measure of complexity, indexing the linearity of movement paths over replicate temporal scales, was applied to satellite tracking data collected from narwhals (Monodon monoceros) (n = 20) in West Greenland and the eastern Canadian high Arctic. Daily movements of individuals were obtained using polar orbiting satellites via the ARGOS data location and collection system. Geographic positions were filtered to obtain a daily good quality position for each whale. The length of total pathway was measured over seven different temporal length scales (step lengths), ranging from one day to one week, and a seasonal mean was calculated. Fractal dimension (D) was significantly different between seasons, highest during summer (D = 1.61, SE 0.04) and winter (D = 1.69, SE 0.06) when whales made convoluted movements in focal areas. Fractal dimension was lowest during fall (D = 1.34, SE 0.03) when whales were migrating south ahead of the forming sea ice. There were no significant effects of size category or sex on fractal dimension by season. The greater linearity of movement during the migration period suggests individuals do not intensively forage on patchy resources until they arrive at summer or winter sites. The highly convoluted movements observed during summer and winter suggest foraging or searching efforts in localized areas. Significant differences between the fractal dimensions on two separate wintering grounds in Baffin Bay suggest differential movement patterns in response to the dynamics of sea ice.

Dynamic Scaling Theory of the Forced Translocation of a Semi-flexible Polymer Through a Nanopore

NASA Astrophysics Data System (ADS)

Lam, Pui-Man; Zhen, Yi

2015-10-01

We present a theoretical description of the dynamics of a semi-flexible polymer being pulled through a nanopore by an external force acting at the pore. Our theory is based on the tensile blob picture of Pincus in which the front of the tensile force propagates through the backbone of the polymer, as suggested by Sakaue and recently applied to study a completely flexible polymer with self-avoidance, by Dubbledam et al. For a semi-flexible polymer with a persistence length P, its statistics is self-avoiding for a very long chain. As the local force increases, the blob size starts to decrease. At the blob size , where a is the size of a monomer, the statistics becomes that of an ideal chain. As the blob size further decreases to below the persistence length P, the statistics is that of a rigid rod. We argue that semi-flexible polymer in translocation should include the three regions: a self-avoiding region, an ideal chain region and a rigid rod region, under uneven tension propagation, instead of a uniform scaling picture as in the case of a completely flexible polymer. In various regimes under the effect of weak, intermediate and strong driving forces we derive equations from which we can calculate the translocation time of the polymer. The translocation exponent is given by , where is an effective exponent for the end-to-end distance of the semi-flexible polymer, having a value between 1/2 and 3/5, depending on the total contour length of the polymer. Our results are of relevance for forced translocation of biological polymers such as DNA through a nanopore.

Scale-Dependent Friction and Damage Interface law: implications for effective earthquake rupture dynamics and radiation

NASA Astrophysics Data System (ADS)

Festa, Gaetano; Vilotte, Jean-Pierre; Raous, Michel; Henninger, Carole

2010-05-01

Propagation and radiation of an earthquake rupture is commonly considered as a friction dominated process on fault surfaces. Friction laws, such as the slip weakening and the rate-and-state laws are widely used in the modeling of the earthquake rupture process. These laws prescribe the traction evolution versus slip, slip rate and potentially other internal variables. They introduce a finite cohesive length scale over which the fracture energy is released. However faults are finite-width interfaces with complex internal structures, characterized by highly damaged zones embedding a very thin principal slip interface where most of the dynamic slip localizes. Even though the rupture process is generally investigated at wavelengths larger than the fault zone thickness, which should justify a formulation based upon surface energy, a consistent homogeneization, a very challenging problem, is still missing. Such homogeneization is however be required to derive the consistent form of an effective interface law, as well as the appropriate physical variables and length scales, to correctly describe the coarse-grained dissipation resulting from surface and volumetric contributions at the scale of the fault zone. In this study, we investigate a scale-dependent law, introduced by Raous et al. (1999) in the context of adhesive material interfaces, that takes into account the transition between a damage dominated and a friction dominated state. Such a phase-field formalism describes this transition through an order parameter. We first compare this law to standard slip weakening friction law in terms of the rupture nucleation. The problem is analyzed through the representation of the solution of the quasi-static elastic problem onto the Chebyshev polynomial basis, generalizing the Uenishi-Rice solution. The nucleation solutions, at the onset of instability, are then introduced as initial conditions for the study of the dynamic rupture propagation, in the case of in-plane rupture, using high-order Spectral Element Methods and non-smooth contact mechanics. In particular, we investigate the implications of this new interface law in terms of the rupture propagation and arrest. Special attention is focused on radiation and supershear transition. Comparison with the classical slip weakening friction law is provided. Finally, first results toward a dynamic consistent homogeneization of damaged fault zones will be discussed. Raous, M., Cangémi, L. and Cocou, M. (1999). A consistent model coupling adhesion, friction and unilateral contact', Computer Methods in Applied Mechanics and Engineering, Vol. 177, pp.383-399.

Tully-Fisher relation, galactic rotation curves and dissipative mirror dark matter

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

Foot, R., E-mail: rfoot@unimelb.edu.au

2014-12-01

If dark matter is dissipative then the distribution of dark matter within galactic halos can be governed by dissipation, heating and hydrostatic equilibrium. Previous work has shown that a specific model, in the framework of mirror dark matter, can explain several empirical galactic scaling relations. It is shown here that this dynamical halo model implies a quasi-isothermal dark matter density, ρ(r) ≅ ρ{sub 0}r{sub 0}{sup 2}/(r{sup 2}+r{sub 0}{sup 2}), where the core radius, r{sub 0}, scales with disk scale length, r{sub D}, via r{sub 0}/kpc ≈ 1.4(r{sub D}/kpc). Additionally, the product ρ{sub 0}r{sub 0} is roughly constant, i.e. independent ofmore » galaxy size (the constant is set by the parameters of the model). The derived dark matter density profile implies that the galactic rotation velocity satisfies the Tully-Fisher relation, L{sub B}∝v{sup 3}{sub max}, where v{sub max} is the maximal rotational velocity. Examples of rotation curves resulting from this dynamics are given.« less

Tuning Adsorption Duration To Control the Diffusion of a Nanoparticle in Adsorbing Polymers.

PubMed

Cao, Xue-Zheng; Merlitz, Holger; Wu, Chen-Xu

2017-06-15

Controlling the nanoparticle (NP) diffusion in polymers is a prerequisite to obtain polymer nanocomposites (PNCs) with desired dynamical and rheological properties and to achieve targeted delivery of nanomedicine in biological systems. Here we determine the suppression mechanism of direct NP-polymer attraction to hamper the NP mobility in adsorbing polymers and then quantify the dependence of the effective viscosity η eff felt by the NP on the adsorption duration τ ads of polymers on the NP using scaling theory analysis and molecular dynamics simulations. We propose and confirm that participation of adsorbed chains in the NP motion break up at time intervals beyond τ ads due to the rearrangement of polymer segments at the NP surface, which accounts for the onset of Fickian NP diffusion on a time scale of t ≈ τ ads . We develop a power law, η eff ∼ (τ ads ) ν , where ν is the scaling exponent of the dependence of polymer coil size on the chain length, which leads to a theoretical basis for the design of PNCs and nanomedicine with desired applications through tuning the polymer adsorption duration.

Lee waves, benign and malignant

NASA Technical Reports Server (NTRS)

Wurtele, M. G.; Datta, A.

1992-01-01

The flow of an incompressible, stratified fluid over an obstacle will produce an oscillation in which buoyancy is the restoring force, called a gravity wave. For disturbances of this scale, the atmosphere may be treated as incompressible; and even the linear approximation will explain many of the phenomena observed in the lee of mountains. However, nonlinearities arise in two ways: (1) through the large (scaled) size of the mountain, and (2) from dynamically singular levels in the fluid field. These produce a complicated array of phenomena that present hazards to aircraft and to lee surface areas. If there is no dynamic barrier, these waves can penetrate vertically into the middle atmosphere (30-100 km attitude), where recent observations show them to be of a length scale that must involve the Coriolis force in any modeling. At these altitudes, the amplitude of the waves is very large, and the waves are studied with a view to their potential impact on the projected National Aerospace Plane. This paper presents the results of analyses and state-of-the-art numerical simulations, validated where possible by observational data.

Direct observation of molecular cooperativity near the glass transition.

PubMed

Russell, E V; Israeloff, N E

2000-12-07

The increasingly sluggish response of a supercooled liquid as it nears its glass transition (for example, refrigerated honey) is prototypical of glassy dynamics found in proteins, neural networks and superconductors. The notion that molecules rearrange cooperatively has long been postulated to explain diverging relaxation times and broadened (non-exponential) response functions near the glass transition. Recently, cooperativity was observed and analysed in colloid glasses and in simulations of binary liquids well above the glass transition. But nanometre-scale studies of cooperativity at the molecular glass transition are lacking. Important issues to be resolved include the precise form of the cooperativity and its length scale, and whether the broadened response is intrinsic to individual cooperative regions, or arises only from heterogeneity in an ensemble of such regions. Here we describe direct observations of molecular cooperativity near the glass transition in polyvinylacetate (PVAc), using nanometre-scale probing of dielectric fluctuations. Molecular clusters switched spontaneously among two to four distinct configurations, producing random telegraph noise. Our analysis of these noise signals and their power spectra reveals that individual clusters exhibit transient dynamical heterogeneity and non-exponential kinetics.