Perturbations and moduli space dynamics of tachyon kinks

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

Hindmarsh, Mark; Li Huiquan

2008-03-15

The dynamic process of unstable D-branes decaying into stable ones with one dimension lower can be described by a tachyon field with a Dirac-Born-Infeld effective action. In this paper we investigate the fluctuation modes of the tachyon field around a two-parameter family of static solutions representing an array of brane-antibrane pairs. Besides a pair of zero modes associated with the parameters of the solution, and instabilities associated with annihilation of the brane-antibrane pairs, we find states corresponding to excitations of the tachyon field around the brane and in the bulk. In the limit that the brane thickness tends to zero,more » the support of the eigenmodes is limited to the brane, consistent with the idea that propagating tachyon modes drop out of the spectrum as the tachyon field approaches its ground state. The zero modes, and other low-lying excited states, show a fourfold degeneracy in this limit, which can be identified with some of the massless superstring modes in the brane-antibrane system. Finally, we also discuss the slow motion of the solution corresponding to the decay process in the moduli space, finding a trajectory which oscillates periodically between the unstable D-brane and the brane-antibrane pairs of one dimension lower.« less

Pair aligning improved motility of Quincke rollers.

PubMed

Lu, Shi Qing; Zhang, Bing Yue; Zhang, Zhi Chao; Shi, Yan; Zhang, Tian Hui

2018-06-06

Density-dependent speed is studied in a two-dimensional active colloid in which the colloidal particles are propelled by an external electric field via a Quincke rotation. Above the critcal electric field, dense dynamic clusters form spotaneously, in which the particles are highly aligned in velocity and move much faster than isolated units. Detailed observations on pair collision reveal that the alignment of velocity is induced by the long-ranged hydrodynamic interactions and the improvement of speed in the clusters arises from pair aligning in which two particles are closely paired and rotate synchronically. In the aligning state, the short-range in-plane dipole-dipole attraction enhances the rotation torque and gives rises to a larger rolling speed. The pair aligning becomes difficult and unstable at high electric field where the normal dipole-dipole repulsion becomes dominant. As a consequence, the dependence of speed on density becomes weak increasingly upon the increase of the electric field. This result offers an interpretation for the discrepancy between our and previous observations on Quincke rollers.

Elliptic jets, part 2. Dynamics of coherent structures: Pairing

NASA Technical Reports Server (NTRS)

Husain, Hyder S.; Hussain, Fazle

1992-01-01

The dynamics of the jet column mode of vortex pairing in the near field of an elliptic jet was investigated. Hot-wire measurements and flow visualization were used to examine the details of the pairing mechanism of nonplanar vortical elliptic structures and its effect on such turbulence measures as coherent velocities, incoherent turbulence intensities, incoherent and coherent Reynolds, stresses, turbulence production, and mass entrainment. It was found that pairing of elliptic vortices in the jet column does not occur uniformly around the entire perimeter, unlike in a circular jet. Merger occurs only in the initial major-axis plane. In the initial minor-axis plane, the trailing vortex rushes through the leading vortex without pairing and then breaks down violently, producing considerably greater entrainment and mixing than in circular or plane jets.

Pairing induced superconductivity in holography

NASA Astrophysics Data System (ADS)

Bagrov, Andrey; Meszena, Balazs; Schalm, Koenraad

2014-09-01

We study pairing induced superconductivity in large N strongly coupled systems at finite density using holography. In the weakly coupled dual gravitational theory the mechanism is conventional BCS theory. An IR hard wall cut-off is included to ensure that we can controllably address the dynamics of a single confined Fermi surface. We address in detail the interplay between the scalar order parameter field and fermion pairing. Adding an explicitly dynamical scalar operator with the same quantum numbers as the fermion-pair, the theory experiences a BCS/BEC crossover controlled by the relative scaling dimensions. We find the novel result that this BCS/BEC crossover exposes resonances in the canonical expectation value of the scalar operator. This occurs not only when the scaling dimension is degenerate with the Cooper pair, but also with that of higher derivative paired operators. We speculate that a proper definition of the order parameter which takes mixing with these operators into account stays finite nevertheless.

Dynamics in a one-dimensional ferrogel model: relaxation, pairing, shock-wave propagation.

PubMed

Goh, Segun; Menzel, Andreas M; Löwen, Hartmut

2018-05-23

Ferrogels are smart soft materials, consisting of a polymeric network and embedded magnetic particles. Novel phenomena, such as the variation of the overall mechanical properties by external magnetic fields, emerge consequently. However, the dynamic behavior of ferrogels remains largely unveiled. In this paper, we consider a one-dimensional chain consisting of magnetic dipoles and elastic springs between them as a simple model for ferrogels. The model is evaluated by corresponding simulations. To probe the dynamics theoretically, we investigate a continuum limit of the energy governing the system and the corresponding equation of motion. We provide general classification scenarios for the dynamics, elucidating the touching/detachment dynamics of the magnetic particles along the chain. In particular, it is verified in certain cases that the long-time relaxation corresponds to solutions of shock-wave propagation, while formations of particle pairs underlie the initial stage of the dynamics. We expect that these results will provide insight into the understanding of the dynamics of more realistic models with randomness in parameters and time-dependent magnetic fields.

Particle dynamics and pair production in tightly focused standing wave

NASA Astrophysics Data System (ADS)

Jirka, M.; Klimo, O.; Vranić, M.; Weber, S.; Korn, G.

2017-05-01

With the advent of 10 PW laser facilities, new regimes of laser-matter interaction are opening since effects of quantum electrodynamics, such as electron-positron pair production and cascade development, start to be important. The dynamics of light charged particles, such as electrons and positrons, is affected by the radiation reaction force. This effect can strongly influence the interaction of intense laser pulses with matter since it lowers the energy of emitting particles and transforms their energy to the gamma radiation. Consequently, electron-positron pairs can be generated via Breit-Wheeler process. To study this new regime of interaction, numerical simulations are required. With their help it is possible to predict and study quantum effects which may occur in future experiments at modern laser facilities. In this work we present results of electron interaction with an intense standing wave formed by two colliding laser pulses. Due to the necessity to achieve ultra intense laser field, the laser beam has to be focused to a μm-diameter spot. Since the paraxial approximation is not valid for tight focusing, the appropriate model describing the tightly focused laser beam has to be employed. In tightly focused laser beam the longitudinal component of the electromagnetic field becomes significant and together with the ponderomotive force they affect the dynamics of interacting electrons and also newly generated Breit-Wheeler electron-positron pairs. Using the Particle-In-Cell code we study electron dynamics, gamma radiation and pair production in such a configuration for linear polarization and different types of targets.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics.

PubMed

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

NASA Astrophysics Data System (ADS)

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-01

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

A gradient field defeats the inherent repulsion between magnetic nanorods

PubMed Central

Gu, Yu; Burtovyy, Ruslan; Custer, John; Luzinov, Igor; Kornev, Konstantin G.

2014-01-01

When controlling the assembly of magnetic nanorods and chains of magnetic nanoparticles, it is extremely challenging to bring them together side by side while keeping a desired spacing between their axes. We show that this challenge can be successfully resolved by using a non-uniform magnetic field that defeats an inherent repulsion between nanorods. Nickel nanorods were suspended in a viscous film and a non-uniform field was used to control their placement. The in-plane movement of nanorods was tracked with a high-speed camera and a detailed image analysis was conducted to quantitatively characterize the behaviour of the nanorods. The analysis focused on the behaviour of a pair of neighbour nanorods, and a corresponding dynamic model was formulated and investigated. The complex two-dimensional dynamics of a nanorod pair was analysed analytically and numerically, and a phase portrait was constructed. Using this phase portrait, we classified the nanorod behaviour and revealed the experimental conditions in which nanorods could be placed side by side. Dependence of the distance between a pair of neighbour nanorods on physical parameters was analysed. With the aid of the proposed theory, one can build different lattices and control their spacing by applying different field gradients. PMID:26064550

Pressure calculation in hybrid particle-field simulations

NASA Astrophysics Data System (ADS)

Milano, Giuseppe; Kawakatsu, Toshihiro

2010-12-01

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

Field-enhanced route to generating anti-Frenkel pairs in HfO2

NASA Astrophysics Data System (ADS)

Schie, Marcel; Menzel, Stephan; Robertson, John; Waser, Rainer; De Souza, Roger A.

2018-03-01

The generation of anti-Frenkel pairs (oxygen vacancies and oxygen interstitials) in monoclinic and cubic HfO2 under an applied electric field is examined. A thermodynamic model is used to derive an expression for the critical field strength required to generate an anti-Frenkel pair. The critical field strength of EaFcr˜101GVm-1 obtained for HfO2 exceeds substantially the field strengths routinely employed in the forming and switching operations of resistive switching HfO2 devices, suggesting that field-enhanced defect generation is negligible. Atomistic simulations with molecular static (MS) and molecular dynamic (MD) approaches support this finding. The MS calculations indicated a high formation energy of Δ EaF≈8 eV for the infinitely separated anti-Frenkel pair, and only a decrease to Δ EaF≈6 eV for the adjacent anti-Frenkel pair. The MD simulations showed no defect generation in either phase for E <3 GVm-1 , and only sporadic defect generation in the monoclinic phase (at E =3 GVm-1 ) with fast (trec<4 ps ) recombination. At even higher E but below EaFcr both monoclinic and cubic structures became unstable as a result of field-induced deformation of the ionic potential wells. Further MD investigations starting with preexisting anti-Frenkel pairs revealed recombination of all pairs within trec<1 ps , even for the case of neutral vacancies and charged interstitials, for which formally there is no electrostatic attraction between the defects. In conclusion, we find no physically reasonable route to generating point-defects in HfO2 by an applied field.

Pulsar Polar Cap Heating and Surface Thermal X-ray Emission. 1; Curvature Radiation Pair Fronts

NASA Technical Reports Server (NTRS)

Harding, Alice K.; Muslimov, Alexander G.; White, Nicholas E. (Technical Monitor)

2002-01-01

We investigate the effect of pulsar polar cap (PC) heating produced by positrons returning from the upper pair formation front. Our calculations are based on a self-consistent treatment of the pair dynamics and the effect of electric field screening by the returning positrons. We calculate the resultant X-ray luminosities and discuss the dependence of the PC heating efficiencies on pulsar parameters, such as characteristic spin-down age, spin period, and surface magnetic field strength. In this study we concentrate on the regime where the pairs are produced in a magnetic field by curvature photons emitted by accelerating electrons. Our theoretical results are not in conflict with the available observational x-ray data and suggest that the effect of PC heating should significantly contribute to the thermal x-ray fluxes from middle-aged and old pulsars. The implications for current and future x-ray observations of pulsars are briefly outlined.

Approaches to Measuring Entanglement in Chemical Magnetometers

PubMed Central

2013-01-01

Chemical magnetometers are radical pair systems such as solutions of pyrene and N,N-dimethylaniline (Py–DMA) that show magnetic field effects in their spin dynamics and their fluorescence. We investigate the existence and decay of quantum entanglement in free geminate Py–DMA radical pairs and discuss how entanglement can be assessed in these systems. We provide an entanglement witness and propose possible observables for experimentally estimating entanglement in radical pair systems with isotropic hyperfine couplings. As an application, we analyze how the field dependence of the entanglement lifetime in Py–DMA could in principle be used for magnetometry and illustrate the propagation of measurement errors in this approach. PMID:24372396

Radical-pair based avian magnetoreception

NASA Astrophysics Data System (ADS)

Procopio, Maria; Ritz, Thorsten

2014-03-01

Behavioural experiments suggest that migratory birds possess a magnetic compass sensor able to detect the direction of the geomagnetic. One hypothesis for the basis of this remarkable sensory ability is that the coherent quantum spin dynamics of photoinduced radical pair reactions transduces directional magnetic information from the geomagnetic field into changes of reaction yields, possibly involving the photoreceptor cryptochrome in the birds retina. The suggested radical-pair based avian magnetoreception has attracted attention in the field of quantum biology as an example of a biological sensor which might exploit quantum coherences for its biological function. Investigations on such a spin-based sensor have focussed on uncovering the design features for the design of a biomimetic magnetic field sensor. We study the effects of slow fluctuations in the nuclear spin environment on the directional signal. We quantitatively evaluate the robustness of signals under fluctuations on a timescale longer than the lifetime of a radical pair, utilizing two models of radical pairs. Our results suggest design principles for building a radical-pair based compass sensor that is both robust and highly directional sensitive.

Defect dynamics and coarsening dynamics in smectic-C films

NASA Astrophysics Data System (ADS)

Pargellis, A. N.; Finn, P.; Goodby, J. W.; Panizza, P.; Yurke, B.; Cladis, P. E.

1992-12-01

We study the dynamics of defects generated in free-standing films of liquid crystals following a thermal quench from the smectic-A phase to the smectic-C phase. The defects are type-1 disclinations, and the strain field between defect pairs is confined to 2π walls. We compare our observations with a phenomenological model that includes dipole coupling of the director field to an external ordering field. This model is able to account for both the observed coalescence dynamics and the observed ordering dynamics. In the absence of an ordering field, our model predicts the defect density ρ to scale with time t as ρ lnρ~t-1. When the dipole coupling of the director field to an external ordering field is included, both the model and experiments show the defect coarsening proceeds as ρ~e-αt with the strain field confined to 2π walls. The external ordering field most likely arises from the director's tendency to align with edge dislocations within the liquid-crystal film.

Semi-Classical Models for Virtual Antiparticle Pairs

NASA Technical Reports Server (NTRS)

Batchelor, David; Zukor, Dorothy (Technical Monitor)

2001-01-01

Virtual particle-antiparticle pairs of massive elementary particle& are predicted in Quantum Field Theory (QFT) to appear from the vacuum and annihilate each other again within their Heisenberg lifetimes h/4mc(exp 2). In this work, semiclassical models of this process - for the cases of massive leptons, quarks, and the massive weak bosons W and Z - are constructed. It is shown that the dynamical lifetime of the particle- antiparticle system in each case equals the Heisenberg lifetime to good approximation, and obeys appropriate quantization conditions on the field fluctuation action. In other words, the dynamical lifetime of the semiclassical model agrees with QED and QCD to good approximation. But the formula for the dynamical lifetime in each model includes the force strength coupling constant (e in the lepton case, alpha(sup s) (q(exp 2)) in the quark cases), while the Heisenberg lifetime formula does not. Observing the agreement of the Heisenberg and dynamical lifetimes, we may derive the QED and QCD coupling constants in terms of h, c, and numerical factors only.

Topological lattice using multi-frequency radiation

NASA Astrophysics Data System (ADS)

Andrijauskas, Tomas; Spielman, I. B.; Juzeliūnas, Gediminas

2018-05-01

We describe a novel technique for creating an artificial magnetic field for ultracold atoms using a periodically pulsed pair of counter propagating Raman lasers that drive transitions between a pair of internal atomic spin states: a multi-frequency coupling term. In conjunction with a magnetic field gradient, this dynamically generates a rectangular lattice with a non-staggered magnetic flux. For a wide range of parameters, the resulting Bloch bands have non-trivial topology, reminiscent of Landau levels, as quantified by their Chern numbers.

A molecular-field approximation for quantum crystals. Ph.D. Thesis; [considering ground state properties

NASA Technical Reports Server (NTRS)

Danilowicz, R.

1973-01-01

Ground-state properties of quantum crystals have received considerable attention from both theorists and experimentalists. The theoretical results have varied widely with the Monte Carlo calculations being the most successful. The molecular field approximation yields ground-state properties which agree closely with the Monte Carlo results. This approach evaluates the dynamical behavior of each pair of molecules in the molecular field of the other N-2 molecules. In addition to predicting ground-state properties that agree well with experiment, this approach yields data on the relative importance of interactions of different nearest neighbor pairs.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

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

Tanzi, Luana; Ramondo, Fabio, E-mail: fabio.ramondo@univaq.it; Caminiti, Ruggero

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations andmore » anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.« less

Asymptotic expansion of pair production probability in a time-dependent electric field

NASA Astrophysics Data System (ADS)

Arai, Takashi

2015-12-01

We study particle creation in a single pulse of an electric field in scalar quantum electrodynamics. We investigate the parameter condition for the case where the dynamical pair creation and Schwinger mechanism respectively dominate. Then, an asymptotic expansion for the particle distribution in terms of the time interval of the applied electric field is derived. We compare our result with particle creation in a constant electric field with a finite-time interval. These results coincide in an extremely strong field, however they differ in general field strength. We interpret the reason of this difference as a nonperturbative effect of high-frequency photons in external electric fields. Moreover, we find that the next-to-leading-order term in our asymptotic expansion coincides with the derivative expansion of the effective action.

Enhanced pairing susceptibility in a photodoped two-orbital Hubbard model

NASA Astrophysics Data System (ADS)

Werner, Philipp; Strand, Hugo U. R.; Hoshino, Shintaro; Murakami, Yuta; Eckstein, Martin

2018-04-01

Local spin fluctuations provide the glue for orbital-singlet spin-triplet pairing in the doped Mott insulating regime of multiorbital Hubbard models. At large Hubbard repulsion U , the pairing susceptibility is nevertheless tiny because the pairing interaction cannot overcome the suppression of charge fluctuations. Using nonequilibrium dynamical mean field simulations of the two-orbital Hubbard model, we show that out of equilibrium the pairing susceptibility in this large-U regime can be strongly enhanced by creating a photoinduced population of the relevant charge states. This enhancement is supported by the long lifetime of photodoped charge carriers and a built-in cooling mechanism in multiorbital Hubbard systems.

Predicting RNA Duplex Dimerization Free-Energy Changes upon Mutations Using Molecular Dynamics Simulations.

PubMed

Sakuraba, Shun; Asai, Kiyoshi; Kameda, Tomoshi

2015-11-05

The dimerization free energies of RNA-RNA duplexes are fundamental values that represent the structural stability of RNA complexes. We report a comparative analysis of RNA-RNA duplex dimerization free-energy changes upon mutations, estimated from a molecular dynamics simulation and experiments. A linear regression for nine pairs of double-stranded RNA sequences, six base pairs each, yielded a mean absolute deviation of 0.55 kcal/mol and an R(2) value of 0.97, indicating quantitative agreement between simulations and experimental data. The observed accuracy indicates that the molecular dynamics simulation with the current molecular force field is capable of estimating the thermodynamic properties of RNA molecules.

Phase-space analysis of the Schwinger effect in inhomogeneous electromagnetic fields

NASA Astrophysics Data System (ADS)

Kohlfürst, Christian

2018-05-01

Schwinger pair production in spatially and temporally inhomogeneous electric and magnetic fields is studied. The focus is on the particle phase-space distribution within a high-intensity few-cycle pulse. Accurate numerical solutions of a quantum kinetic theory (DHW formalism) are presented in momentum space and, with the aid of coarse-graining techniques, in a mixed spatial-momentum representation. Additionally, signatures of the carrier-envelope phase as well as spin-field interactions are discussed on the basis of a trajectory-based model taking into account instantaneous pair production and relativistic single-particle dynamics. Although our simple semi-classical single-particle model cannot describe every aspect of the particle production process (quantum interferences), essential features such as spin-field interactions are captured.

Field measurements of the linear and nonlinear shear moduli of cemented alluvium using dynamically loaded surface footings

NASA Astrophysics Data System (ADS)

Park, Kwangsoo

In this dissertation, a research effort aimed at development and implementation of a direct field test method to evaluate the linear and nonlinear shear modulus of soil is presented. The field method utilizes a surface footing that is dynamically loaded horizontally. The test procedure involves applying static and dynamic loads to the surface footing and measuring the soil response beneath the loaded area using embedded geophones. A wide range in dynamic loads under a constant static load permits measurements of linear and nonlinear shear wave propagation from which shear moduli and associated shearing strains are evaluated. Shear wave velocities in the linear and nonlinear strain ranges are calculated from time delays in waveforms monitored by geophone pairs. Shear moduli are then obtained using the shear wave velocities and the mass density of a soil. Shear strains are determined using particle displacements calculated from particle velocities measured at the geophones by assuming a linear variation between geophone pairs. The field test method was validated by conducting an initial field experiment at sandy site in Austin, Texas. Then, field experiments were performed on cemented alluvium, a complex, hard-to-sample material. Three separate locations at Yucca Mountain, Nevada were tested. The tests successfully measured: (1) the effect of confining pressure on shear and compression moduli in the linear strain range and (2) the effect of strain on shear moduli at various states of stress in the field. The field measurements were first compared with empirical relationships for uncemented gravel. This comparison showed that the alluvium was clearly cemented. The field measurements were then compared to other independent measurements including laboratory resonant column tests and field seismic tests using the spectral-analysis-of-surface-waves method. The results from the field tests were generally in good agreement with the other independent test results, indicating that the proposed method has the ability to directly evaluate complex material like cemented alluvium in the field.

Binary black holes' effects on electromagnetic fields.

PubMed

Palenzuela, Carlos; Anderson, Matthew; Lehner, Luis; Liebling, Steven L; Neilsen, David

2009-08-21

In addition to producing gravitational waves, the dynamics of a binary black hole system could induce emission of electromagnetic radiation by affecting the behavior of plasmas and electromagnetic fields in their vicinity. We here study how the electromagnetic fields are affected by a pair of orbiting black holes through the merger. In particular, we show how the binary's dynamics induce a variability in possible electromagnetically induced emissions as well as a possible enhancement of electromagnetic fields during the late-merge and merger epochs. These time dependent features will likely leave their imprint in processes generating detectable emissions and can be exploited in the detection of electromagnetic counterparts of gravitational waves.

Dynamical onset of superconductivity and retention of magnetic fields in cooling neutron stars

NASA Astrophysics Data System (ADS)

Ho, Wynn C. G.; Andersson, Nils; Graber, Vanessa

2017-12-01

A superconductor of paired protons is thought to form in the core of neutron stars soon after their birth. Minimum energy conditions suggest magnetic flux is expelled from the superconducting region due to the Meissner effect, such that the neutron star core is largely devoid of magnetic fields for some nuclear equation of state and proton pairing models. We show via neutron star cooling simulations that the superconducting region expands faster than flux is expected to be expelled because cooling timescales are much shorter than timescales of magnetic field diffusion. Thus magnetic fields remain in the bulk of the neutron star core for at least 106-107yr . We estimate the size of flux free regions at 107yr to be ≲100 m for a magnetic field of 1011G and possibly smaller for stronger field strengths. For proton pairing models that are narrow, magnetic flux may be completely expelled from a thin shell of approximately the above size after 105yr . This shell may insulate lower conductivity outer layers, where magnetic fields can diffuse and decay faster, from fields maintained in the highly conducting deep core.

Deep eutectic solvent formation: a structural view using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Mainberger, Sebastian; Kindlein, Moritz; Bezold, Franziska; Elts, Ekaterina; Minceva, Mirjana; Briesen, Heiko

2017-06-01

Deep eutectic solvents (DES) have gained a reputation as inexpensive and easy to handle ionic liquid analogues. This work employs molecular dynamics (MD) to simulate a variety of DES. The hydrogen bond acceptor (HBA) choline chloride was paired with the hydrogen bond donors (HBD) glycerol, 1,4-butanediol, and levulinic acid. Levulinic acid was also paired with the zwitterionic HBA betaine. In order to evaluate the reliability of data MD simulations can provide for DES, two force fields were compared: the Merck Molecular Force Field and the General Amber Force Field with two different sets of partial charges for the latter. The force fields were evaluated by comparing available experimental thermodynamic and transport properties against simulated values. Structural analysis was performed on the eutectic systems and compared to non-eutectic compositions. All force fields could be validated against certain experimental properties, but performance varied depending on the system and property in question. While extensive hydrogen bonding was found for all systems, details about the contribution of individual groups strongly varied among force fields. Interaction potentials revealed that HBA-HBA interactions weaken linearly with increasing HBD ratio, while HBD-HBD interactions grew disproportionally in magnitude, which might hint at the eutectic composition of a system.

Non-invasive determination of external forces in vortex-pair-cylinder interactions

NASA Astrophysics Data System (ADS)

Hartmann, D.; Schröder, W.; Shashikanth, B. N.

2012-06-01

Expressions for the conserved linear and angular momenta of a dynamically coupled fluid + solid system are derived. Based on the knowledge of the flow velocity field, these expressions allow the determination of the external forces exerted on a body moving in the fluid such as, e.g., swimming fish. The verification of the derived conserved quantities is done numerically. The interaction of a vortex pair with a circular cylinder in various configurations of motions representing a generic test case for a dynamically coupled fluid + solid system is investigated in a weakly compressible Navier-Stokes setting using a Cartesian cut-cell method, i.e., the moving circular cylinder is represented by cut cells on a moving mesh. The objectives of this study are twofold. The first objective is to show the robustness of the derived expressions for the conserved linear and angular momenta with respect to bounded and discrete data sets. The second objective is to study the coupled dynamics of the vortex pair and a neutrally buoyant cylinder free to move in response to the fluid stresses exerted on its surface. A comparison of the vortex-body interaction with the case of a fixed circular cylinder evidences significant differences in the vortex dynamics. When the cylinder is fixed strong secondary vorticity is generated resulting in a repeating process between the primary vortex pair and the cylinder. In the neutrally buoyant cylinder case, a stable structure consisting of the primary vortex pair and secondary vorticity shear layers stays attached to the moving cylinder. In addition to these fundamental cases, the vortex-pair-cylinder interaction is studied for locomotion at constant speed and locomotion at constant thrust. It is shown that a similar vortex structure like in the neutrally buoyant cylinder case is obtained when the cylinder moves away from the approaching vortex pair at a constant speed smaller than the vortex pair translational velocity. Finally, the idealized symmetric settings are complemented by an asymmetric interaction of a vortex pair and a cylinder. This case is discussed for a fixed and a neutrally buoyant cylinder to show the validity of the derived relations for multi-dimensional body dynamics.

Microscopic analysis of shape transition in neutron-deficient Yb isotopes

NASA Astrophysics Data System (ADS)

Fu, Y.; Tong, H.; Wang, X. F.; Wang, H.; Wang, D. Q.; Wang, X. Y.; Yao, J. M.

2018-01-01

The development of nuclear collectivity in even-even Yb-170152 is studied with three types of mean-field calculations: the nonrelativistic Hartree-Fock plus BCS calculation using the Skyrme SLy4 force plus a density-dependent δ pairing force and the relativistic mean-field calculation using a point-coupling energy functional supplemented with either a density-independent δ pairing force or a separable pairing force. The low-lying states are obtained by solving a five-dimensional collective Hamiltonian with parameters determined from the three mean-field solutions. The energy surfaces, excitation energies, electric multiple transition strengths, and differential isotope shifts are presented in comparison with available data. Our results show that different treatments of pairing correlations have a significant influence on the speed of developing collectivity as the increase of neutron number. All the calculations demonstrate the important role of dynamic shape-mixing effects in resolving the puzzle in the dramatic increase of charge radius from 152Yb to 154Yb and the role of triaxiality in Yb 160 ,162 ,164 .

Preferential solvation, ion pairing, and dynamics of concentrated aqueous solutions of divalent metal nitrate salts

NASA Astrophysics Data System (ADS)

Yadav, Sushma; Chandra, Amalendu

2017-12-01

We have investigated the characteristics of preferential solvation of ions, structure of solvation shells, ion pairing, and dynamics of aqueous solutions of divalent alkaline-earth metal nitrate salts at varying concentration by means of molecular dynamics simulations. Hydration shell structures and the extent of preferential solvation of the metal and nitrate ions in the solutions are investigated through calculations of radial distribution functions, tetrahedral ordering, and also spatial distribution functions. The Mg2+ ions are found to form solvent separated ion-pairs while the Ca2+ and Sr2+ ions form contact ion pairs with the nitrate ions. These findings are further corroborated by excess coordination numbers calculated through Kirkwood-Buff G factors for different ion-ion and ion-water pairs. The ion-pairing propensity is found to be in the order of Mg(NO3) 2 < C a (NO3) 2 < S r (NO3) 2, and it follows the trend given by experimental activity coefficients. It is found that proper modeling of these solutions requires the inclusion of electronic polarization of the ions which is achieved in the current study through electronic continuum correction force fields. A detailed analysis of the effects of ion-pairs on the structure and dynamics of water around the hydrated ions is done through classification of water into different subspecies based on their locations around the cations or anions only or bridged between them. We have looked at the diffusion coefficients, relaxation of orientational correlation functions, and also the residence times of different subspecies of water to explore the dynamics of water in different structural environments in the solutions. The current results show that the water molecules are incorporated into fairly well-structured hydration shells of the ions, thus decreasing the single-particle diffusivities and increasing the orientational relaxation times of water with an increase in salt concentration. The different structural motifs also lead to the presence of substantial dynamical heterogeneity in these solutions of strongly interacting ions. The current study helps us to understand the molecular details of hydration structure, ion pairing, and dynamics of water in the solvation shells and also of ion diffusion in aqueous solutions of divalent metal nitrate salts.

Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts

NASA Astrophysics Data System (ADS)

Houriez, Céline; Vallet, Valérie; Réal, Florent; Meot-Ner Mautner, Michael; Masella, Michel

2017-10-01

We performed molecular dynamics simulations of carboxylate/methylated ammonium ion pairs solvated in bulk water and of carboxylate/methylated ammonium salt solutions at ambient conditions using an ab initio-based polarizable force field whose parameters are assigned to reproduce only high end quantum computations, at the Møller-Plesset second-order perturbation theory/complete basis set limit level, regarding single ions and ion pairs as isolated and micro-hydrated in gas phase. Our results agree with the available experimental results regarding carboxylate/ammonium salt solutions. For instance, our force field approach predicts the percentage of acetate associated with ammonium ions in CH3 COO-/CH3 NH3+ solutions at the 0.2-0.8M concentration scale to range from 14% to 35%, in line with the estimates computed from the experimental ion association constant in liquid water. Moreover our simulations predict the number of water molecules released from the ion first hydration shell to the bulk upon ion association to be about 2.0 ± 0.6 molecules for acetate/protonated amine ion pairs, 3.1 ± 1.5 molecules for the HCOO-/NH4+ pair and 3.3 ± 1.2 molecules for the CH3COO-/(CH3)4N+ pair. For protonated amine-based ion pairs, these values are in line with experiment for alkali/halide pairs solvated in bulk water. All these results demonstrate the promising feature of ab initio-based force fields, i.e., their capacity in accurately modeling chemical systems that cannot be readily investigated using available experimental techniques.

Topological dynamics of optical singularities in speckle-fields induced by photorefractive scattering in a LiNbO{sub 3} : Fe crystal

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

Vasil'ev, Vasilii I; Soskin, M S

2013-02-28

A natural singular dynamics of elliptically polarised speckle-fields induced by the 'optical damage' effect in a photorefractive crystal of lithium niobate by a passing beam of a helium - neon laser is studied by the developed methods of singular optics. For the polarisation singularities (C points), a new class of chain reactions, namely, singular chain reactions are discovered and studied. It is shown that they obey the topological charge and sum Poincare index conservation laws. In addition, they exist for all the time of crystal irradiation. They consist of a series of interlocking chains, where singularity pairs arising in amore » chain annihilate with singularities from neighbouring independently created chains. Less often singular 'loop' reactions are observed where arising pairs of singularities annihilate after reversible transformations in within the boundaries of a single speckle. The type of a singular reaction is determined by a topology and dynamics of the speckles, in which the reactions are developing. (laser optics 2012)« less

Magnetic field effects in hybrid perovskite devices

NASA Astrophysics Data System (ADS)

Zhang, C.; Sun, D.; Sheng, C.-X.; Zhai, Y. X.; Mielczarek, K.; Zakhidov, A.; Vardeny, Z. V.

2015-05-01

Magnetic field effects have been a successful tool for studying carrier dynamics in organic semiconductors as the weak spin-orbit coupling in these materials gives rise to long spin relaxation times. As the spin-orbit coupling is strong in organic-inorganic hybrid perovskites, which are promising materials for photovoltaic and light-emitting applications, magnetic field effects are expected to be negligible in these optoelectronic devices. We measured significant magneto-photocurrent, magneto-electroluminescence and magneto-photoluminescence responses in hybrid perovskite devices and thin films, where the amplitude and shape are correlated to each other through the electron-hole lifetime, which depends on the perovskite film morphology. We attribute these responses to magnetic-field-induced spin-mixing of the photogenerated electron-hole pairs with different g-factors--the Δg model. We validate this model by measuring large Δg (~ 0.65) using field-induced circularly polarized photoluminescence, and electron-hole pair lifetime using picosecond pump-probe spectroscopy.

The Radical Pair Mechanism and the Avian Chemical Compass: Quantum Coherence and Entanglement

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

Zhang, Yiteng; Kais, Sabre; Berman, Gennady Petrovich

2015-02-02

We review the spin radical pair mechanism which is a promising explanation of avian navigation. This mechanism is based on the dependence of product yields on 1) the hyperfine interaction involving electron spins and neighboring nuclear spins and 2) the intensity and orientation of the geomagnetic field. One surprising result is that even at ambient conditions quantum entanglement of electron spins can play an important role in avian magnetoreception. This review describes the general scheme of chemical reactions involving radical pairs generated from singlet and triplet precursors; the spin dynamics of the radical pairs; and the magnetic field dependence ofmore » product yields caused by the radical pair mechanism. The main part of the review includes a description of the chemical compass in birds. We review: the general properties of the avian compass; the basic scheme of the radical pair mechanism; the reaction kinetics in cryptochrome; quantum coherence and entanglement in the avian compass; and the effects of noise. We believe that the quantum avian compass can play an important role in avian navigation and can also provide the foundation for a new generation of sensitive and selective magnetic-sensing nano-devices.« less

Global Well-Posedness of the NLS System for Infinitely Many Fermions

NASA Astrophysics Data System (ADS)

Chen, Thomas; Hong, Younghun; Pavlović, Nataša

2017-04-01

In this paper, we study the mean field quantum fluctuation dynamics for a system of infinitely many fermions with delta pair interactions in the vicinity of an equilibrium solution (the Fermi sea) at zero temperature, in dimensions d = 2, 3, and prove global well-posedness of the corresponding Cauchy problem. Our work extends some of the recent important results obtained by Lewin and Sabin in [33,34], who addressed this problem for more regular pair interactions.

Magnetosonic shock wave in collisional pair-ion plasma

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

Adak, Ashish, E-mail: ashish-adak@yahoo.com; Khan, Manoranjan, E-mail: mkhan.ju@gmail.com; Sikdar, Arnab, E-mail: arnabs.ju@gmail.com

2016-06-15

Nonlinear propagation of magnetosonic shock wave has been studied in collisional magnetized pair-ion plasma. The masses of both ions are same but the temperatures are slightly different. Two fluid model has been taken to describe the model. Two different modes of the magnetosonic wave have been obtained. The dynamics of the nonlinear magnetosonic wave is governed by the Korteweg-de Vries Burgers' equation. It has been shown that the ion-ion collision is the source of dissipation that causes the Burgers' term which is responsible for the shock structures in equal mass pair-ion plasma. The numerical investigations reveal that the magnetosonic wavemore » exhibits both oscillatory and monotonic shock structures depending on the strength of the dissipation. The nonlinear wave exhibited the oscillatory shock wave for strong magnetic field (weak dissipation) and monotonic shock wave for weak magnetic field (strong dissipation). The results have been discussed in the context of the fullerene pair-ion plasma experiments.« less

An implicit divalent counterion force field for RNA molecular dynamics

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

Henke, Paul S.; Mak, Chi H., E-mail: cmak@usc.edu; Center of Applied Mathematical Sciences, University of Southern California, Los Angeles, California 90089

How to properly account for polyvalent counterions in a molecular dynamics simulation of polyelectrolytes such as nucleic acids remains an open question. Not only do counterions such as Mg{sup 2+} screen electrostatic interactions, they also produce attractive intrachain interactions that stabilize secondary and tertiary structures. Here, we show how a simple force field derived from a recently reported implicit counterion model can be integrated into a molecular dynamics simulation for RNAs to realistically reproduce key structural details of both single-stranded and base-paired RNA constructs. This divalent counterion model is computationally efficient. It works with existing atomistic force fields, or coarse-grainedmore » models may be tuned to work with it. We provide optimized parameters for a coarse-grained RNA model that takes advantage of this new counterion force field. Using the new model, we illustrate how the structural flexibility of RNA two-way junctions is modified under different salt conditions.« less

Extinction threshold for spatial forest dynamics with height structure.

PubMed

Garcia-Domingo, Josep L; Saldaña, Joan

2011-05-07

We present a pair-approximation model for spatial forest dynamics defined on a regular lattice. The model assumes three possible states for a lattice site: empty (gap site), occupied by an immature tree, and occupied by a mature tree, and considers three nonlinearities in the dynamics associated to the processes of light interference, gap expansion, and recruitment. We obtain an expression of the basic reproduction number R(0) which, in contrast to the one obtained under the mean-field approach, uses information about the spatial arrangement of individuals close to extinction. Moreover, we analyze the corresponding survival-extinction transition of the forest and the spatial correlations among gaps, immature and mature trees close to this critical point. Predictions of the pair-approximation model are compared with those of a cellular automaton. Copyright © 2011 Elsevier Ltd. All rights reserved.

Highly Dynamic Anion-Quadrupole Networks in Proteins.

PubMed

Kapoor, Karan; Duff, Michael R; Upadhyay, Amit; Bucci, Joel C; Saxton, Arnold M; Hinde, Robert J; Howell, Elizabeth E; Baudry, Jerome

2016-11-01

The dynamics of anion-quadrupole (or anion-π) interactions formed between negatively charged (Asp/Glu) and aromatic (Phe) side chains are for the first time computationally characterized in RmlC (Protein Data Bank entry 1EP0 ), a homodimeric epimerase. Empirical force field-based molecular dynamics simulations predict anion-quadrupole pairs and triplets (anion-anion-π and anion-π-π) are formed by the protein during the simulated trajectory, which suggests that the anion-quadrupole interactions may provide a significant contribution to the overall stability of the protein, with an average of -1.6 kcal/mol per pair. Some anion-π interactions are predicted to form during the trajectory, extending the number of anion-quadrupole interactions beyond those predicted from crystal structure analysis. At the same time, some anion-π pairs observed in the crystal structure exhibit marginal stability. Overall, most anion-π interactions alternate between an "on" state, with significantly stabilizing energies, and an "off" state, with marginal or null stabilizing energies. The way proteins possibly compensate for transient loss of anion-quadrupole interactions is characterized in the RmlC aspartate 84-phenylalanine 112 anion-quadrupole pair observed in the crystal structure. A double-mutant cycle analysis of the thermal stability suggests a possible loss of anion-π interactions compensated by variations of hydration of the residues and formation of compensating electrostatic interactions. These results suggest that near-planar anion-quadrupole pairs can exist, sometimes transiently, which may play a role in maintaining the structural stability and function of the protein, in an otherwise very dynamic interplay of a nonbonded interaction network as well as solvent effects.

Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC).

PubMed

Galindo-Murillo, Rodrigo; Roe, Daniel R; Cheatham, Thomas E

2015-05-01

The structure and dynamics of DNA are critically related to its function. Molecular dynamics simulations augment experiment by providing detailed information about the atomic motions. However, to date the simulations have not been long enough for convergence of the dynamics and structural properties of DNA. Molecular dynamics simulations performed with AMBER using the ff99SB force field with the parmbsc0 modifications, including ensembles of independent simulations, were compared to long timescale molecular dynamics performed with the specialized Anton MD engine on the B-DNA structure d(GCACGAACGAACGAACGC). To assess convergence, the decay of the average RMSD values over longer and longer time intervals was evaluated in addition to assessing convergence of the dynamics via the Kullback-Leibler divergence of principal component projection histograms. These molecular dynamics simulations-including one of the longest simulations of DNA published to date at ~44μs-surprisingly suggest that the structure and dynamics of the DNA helix, neglecting the terminal base pairs, are essentially fully converged on the ~1-5μs timescale. We can now reproducibly converge the structure and dynamics of B-DNA helices, omitting the terminal base pairs, on the μs time scale with both the AMBER and CHARMM C36 nucleic acid force fields. Results from independent ensembles of simulations starting from different initial conditions, when aggregated, match the results from long timescale simulations on the specialized Anton MD engine. With access to large-scale GPU resources or the specialized MD engine "Anton" it is possible for a variety of molecular systems to reproducibly and reliably converge the conformational ensemble of sampled structures. This article is part of a Special Issue entitled: Recent developments of molecular dynamics. Copyright © 2014. Published by Elsevier B.V.

Hamiltonian structures for systems of hyperbolic conservation laws

NASA Astrophysics Data System (ADS)

Olver, Peter J.; Nutku, Yavuz

1988-07-01

The bi-Hamiltonian structure for a large class of one-dimensional hyberbolic systems of conservation laws in two field variables, including the equations of gas dynamics, shallow water waves, one-dimensional elastic media, and the Born-Infeld equation from nonlinear electrodynamics, is exhibited. For polytropic gas dynamics, these results lead to a quadri-Hamiltonian structure. New higher-order entropy-flux pairs (conservation laws) and higher-order symmetries are exhibited.

Numerical solution of a coupled pair of elliptic equations from solid state electronics

NASA Technical Reports Server (NTRS)

Phillips, T. N.

1983-01-01

Iterative methods are considered for the solution of a coupled pair of second order elliptic partial differential equations which arise in the field of solid state electronics. A finite difference scheme is used which retains the conservative form of the differential equations. Numerical solutions are obtained in two ways, by multigrid and dynamic alternating direction implicit methods. Numerical results are presented which show the multigrid method to be an efficient way of solving this problem.

Quantum currents and pair correlation of electrons in a chain of localized dots

NASA Astrophysics Data System (ADS)

Morawetz, Klaus

2017-03-01

The quantum transport of electrons in a wire of localized dots by hopping, interaction and dissipation is calculated and a representation by an equivalent RCL circuit is found. The exact solution for the electric-field induced currents allows to discuss the role of virtual currents to decay initial correlations and Bloch oscillations. The dynamical response function in random phase approximation (RPA) is calculated analytically with the help of which the static structure function and pair correlation function are determined. The pair correlation function contains a form factor from the Brillouin zone and a structure factor caused by the localized dots in the wire.

Magnetic Field Generation During the Collision of Narrow Plasma Clouds

NASA Astrophysics Data System (ADS)

Sakai, Jun-ichi; Kazimura, Yoshihiro; Haruki, Takayuki

1999-06-01

We investigate the dynamics of the collision of narrow plasma clouds,whose transverse dimension is on the order of the electron skin depth.A 2D3V (two dimensions in space and three dimensions in velocity space)particle-in-cell (PIC) collisionless relativistic code is used toshow the generation of a quasi-staticmagnetic field during the collision of narrow plasma clouds both inelectron-ion and electron-positron (pair) plasmas. The localizedstrong magnetic fluxes result in the generation of the charge separationwith complicated structures, which may be sources of electromagneticas well as Langmuir waves. We also present one applicationof this process, which occurs during coalescence of magnetic islandsin a current sheet of pair plasmas.

A new force field including charge directionality for TMAO in aqueous solution

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

Usui, Kota; Nagata, Yuki, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de; Hunger, Johannes

We propose a new force field for trimethylamine N-oxide (TMAO), which is designed to reproduce the long-lived and highly directional hydrogen bond between the TMAO oxygen (O{sub TMAO}) atom and surrounding water molecules. Based on the data obtained by ab initio molecular dynamics simulations, we introduce three dummy sites around O{sub TMAO} to mimic the O{sub TMAO} lone pairs and we migrate the negative charge on the O{sub TMAO} to the dummy sites. The force field model developed here improves both structural and dynamical properties of aqueous TMAO solutions. Moreover, it reproduces the experimentally observed dependence of viscosity upon increasingmore » TMAO concentration quantitatively. The simple procedure of the force field construction makes it easy to implement in molecular dynamics simulation packages and makes it compatible with the existing biomolecular force fields. This paves the path for further investigation of protein-TMAO interaction in aqueous solutions.« less

The Resolvent Algebra of Non-relativistic Bose Fields: Observables, Dynamics and States

NASA Astrophysics Data System (ADS)

Buchholz, Detlev

2018-05-01

The structure of the gauge invariant (particle number preserving) C*-algebra generated by the resolvents of a non-relativistic Bose field is analyzed. It is shown to form a dense subalgebra of the bounded inverse limit of a directed system of approximately finite dimensional C*-algebras. Based on this observation, it is proven that the closure of the gauge invariant algebra is stable under the dynamics induced by Hamiltonians involving pair potentials. These facts allow to proceed to a description of interacting Bosons in terms of C*-dynamical systems. It is outlined how the present approach leads to simplifications in the construction of infinite bosonic states and sheds new light on topics in many body theory.

Multiple Quantum Coherences (MQ) NMR and Entanglement Dynamics in the Mixed-Three-Spin XXX Heisenberg Model with Single-Ion Anisotropy

NASA Astrophysics Data System (ADS)

Hamid, Arian Zad

2016-12-01

We analytically investigate Multiple Quantum (MQ) NMR dynamics in a mixed-three-spin (1/2,1,1/2) system with XXX Heisenberg model at the front of an external homogeneous magnetic field B. A single-ion anisotropy property ζ is considered for the spin-1. The intensities dependence of MQ NMR coherences on their orders (zeroth and second orders) for two pairs of spins (1,1/2) and (1/2,1/2) of the favorite tripartite system are obtained. It is also investigated dynamics of the pairwise quantum entanglement for the bipartite (sub)systems (1,1/2) and (1/2,1/2) permanently coupled by, respectively, coupling constants J}1 and J}2, by means of concurrence and fidelity. Then, some straightforward comparisons are done between these quantities and the intensities of MQ NMR coherences and ultimately some interesting results are reported. We also show that the time evolution of MQ coherences based on the reduced density matrix of the pair spins (1,1/2) is closely connected with the dynamics of the pairwise entanglement. Finally, we prove that one can introduce MQ coherence of the zeroth order corresponds to the pair spins (1,1/2) as an entanglement witness at some special time intervals.

Dynamics analysis of SIR epidemic model with correlation coefficients and clustering coefficient in networks.

PubMed

Zhang, Juping; Yang, Chan; Jin, Zhen; Li, Jia

2018-07-14

In this paper, the correlation coefficients between nodes in states are used as dynamic variables, and we construct SIR epidemic dynamic models with correlation coefficients by using the pair approximation method in static networks and dynamic networks, respectively. Considering the clustering coefficient of the network, we analytically investigate the existence and the local asymptotic stability of each equilibrium of these models and derive threshold values for the prevalence of diseases. Additionally, we obtain two equivalent epidemic thresholds in dynamic networks, which are compared with the results of the mean field equations. Copyright © 2018 Elsevier Ltd. All rights reserved.

Phase transitions in Nowak Sznajd opinion dynamics

NASA Astrophysics Data System (ADS)

Wołoszyn, Maciej; Stauffer, Dietrich; Kułakowski, Krzysztof

2007-05-01

The Nowak modification of the Sznajd opinion dynamics model on the square lattice assumes that with probability β the opinions flip due to mass-media advertising from down to up, and vice versa. Besides, with probability α the Sznajd rule applies that a neighbour pair agreeing in its two opinions convinces all its six neighbours of that opinion. Our Monte Carlo simulations and mean-field theory find sharp phase transitions in the parameter space.

Solar Golden Arches

NASA Image and Video Library

2017-05-01

The magnetic field lines between a pair of active regions formed a beautiful set of swaying arches rising up above them Apr. 24-26, 2017, as seen by NASA Solar Dynamics Observatory. The connection between opposing poles of polarity is visible in exquisite detail in this wavelength of extreme ultraviolet light. What we are really seeing are charged particles spinning along the magnetic field lines. Other field lines are traced as they reach out in other directions as well. Videos can be seen at https://photojournal.jpl.nasa.gov/catalog/PIA21604

Extracting full-field dynamic strain response of a rotating wind turbine using photogrammetry

NASA Astrophysics Data System (ADS)

Baqersad, Javad; Poozesh, Peyman; Niezrecki, Christopher; Avitabile, Peter

2015-04-01

Health monitoring of wind turbines is typically performed using conventional sensors (e.g. strain-gages and accelerometers) that are usually mounted to the nacelle or gearbox. Although many wind turbines stop operating due to blade failures, there are typically few to no sensor mounted on the blades. Placing sensors on the rotating parts of the structure is a challenge due to the wiring and data transmission constraints. Within the current work, an approach to monitor full-field dynamic response of rotating structures (e.g. wind turbine blades or helicopter rotors) is developed and experimentally verified. A wind turbine rotor was used as the test structure and was mounted to a block and horizontally placed on the ground. A pair of bearings connected to the rotor shaft allowed the turbine to freely spin along the shaft. Several optical targets were mounted to the blades and a pair of high-speed cameras was used to monitor the dynamics of the spinning turbine. Displacements of the targets during rotation were measured using three-dimensional point tracking. The point tracking technique measured both rigid body displacement and flexible deformation of the blades at target locations. While the structure is rotating, only flap displacements of optical targets (displacements out of the rotation plane) were used in strain prediction process. The measured displacements were expanded and applied to the finite element model of the turbine to extract full-field dynamic strain on the structure. The proposed approach enabled the prediction of dynamic response on the outer surface as well as within the inner points of the structure where no other sensor could be easily mounted. In order to validate the proposed approach, the predicted strain was compared to strain measured at four locations on the spinning blades using a wireless strain-gage system.

Single-camera displacement field correlation method for centrosymmetric 3D dynamic deformation measurement

NASA Astrophysics Data System (ADS)

Zhao, Jiaye; Wen, Huihui; Liu, Zhanwei; Rong, Jili; Xie, Huimin

2018-05-01

Three-dimensional (3D) deformation measurements are a key issue in experimental mechanics. In this paper, a displacement field correlation (DFC) method to measure centrosymmetric 3D dynamic deformation using a single camera is proposed for the first time. When 3D deformation information is collected by a camera at a tilted angle, the measured displacement fields are coupling fields of both the in-plane and out-of-plane displacements. The features of the coupling field are analysed in detail, and a decoupling algorithm based on DFC is proposed. The 3D deformation to be measured can be inverted and reconstructed using only one coupling field. The accuracy of this method was validated by a high-speed impact experiment that simulated an underwater explosion. The experimental results show that the approach proposed in this paper can be used in 3D deformation measurements with higher sensitivity and accuracy, and is especially suitable for high-speed centrosymmetric deformation. In addition, this method avoids the non-synchronisation problem associated with using a pair of high-speed cameras, as is common in 3D dynamic measurements.

Velocity Enhancement by Synchronization of Magnetic Domain Walls

NASA Astrophysics Data System (ADS)

Hrabec, Aleš; Křižáková, Viola; Pizzini, Stefania; Sampaio, João; Thiaville, André; Rohart, Stanislas; Vogel, Jan

2018-06-01

Magnetic domain walls are objects whose dynamics is inseparably connected to their structure. In this Letter, we investigate magnetic bilayers, which are engineered such that a coupled pair of domain walls, one in each layer, is stabilized by a cooperation of Dzyaloshinskii-Moriya interaction and flux-closing mechanism. The dipolar field mediating the interaction between the two domain walls links not only their position but also their structure. We show that this link has a direct impact on their magnetic-field-induced dynamics. We demonstrate that in such a system the coupling leads to an increased domain wall velocity with respect to single domain walls. Since the domain wall dynamics is observed in a precessional regime, the dynamics involves the synchronization between the two walls to preserve the flux closure during motion. Properties of these coupled oscillating walls can be tuned by an additional in-plane magnetic field enabling a rich variety of states, from perfect synchronization to complete detuning.

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

Entanglement of a laser-driven pair of two-level qubits via its phonon environment

NASA Astrophysics Data System (ADS)

Cecoi, Elena; Ciornea, Viorel; Isar, Aurelian; Macovei, Mihai A.

2018-05-01

The entanglement dynamics of a laser-pumped two-level quantum dot pair is investigated in the steady-state. The closely spaced two-level emitters, embedded in a semiconductor substrate, interact with both the environmental vacuum modes of the electromagnetic field reservoir as well as with the lattice vibrational phonon thermostat. We have found that the entanglement among the pair's components is substantially enhanced due to presence of the phonon subsystem. The reason is phonon induced decay among the symmetrical and antisymmetrical two-qubit collective states and, consequently, the population of the latter one. This also means that through thermal phonon bath engineering one can access the subradiant two-particle cooperative state.

Atom-Pair Kinetics with Strong Electric-Dipole Interactions.

PubMed

Thaicharoen, N; Gonçalves, L F; Raithel, G

2016-05-27

Rydberg-atom ensembles are switched from a weakly to a strongly interacting regime via adiabatic transformation of the atoms from an approximately nonpolar into a highly dipolar quantum state. The resultant electric dipole-dipole forces are probed using a device akin to a field ion microscope. Ion imaging and pair-correlation analysis reveal the kinetics of the interacting atoms. Dumbbell-shaped pair-correlation images demonstrate the anisotropy of the binary dipolar force. The dipolar C_{3} coefficient, derived from the time dependence of the images, agrees with the value calculated from the permanent electric-dipole moment of the atoms. The results indicate many-body dynamics akin to disorder-induced heating in strongly coupled particle systems.

A comparison of transmission characteristics of Salmonella enterica serovar Enteritidis between pair-housed and group-housed laying hens.

PubMed

Thomas, Ekelijn; Bouma, Annemarie; Klinkenberg, Don

2011-02-23

Human cases of bacterial gastro-enteritis are often caused by the consumption of eggs contaminated with Salmonella species, mainly Salmonella enterica serovar Enteriditis (Salmonella Enteritidis). To reduce human exposure, in several countries worldwide surveillance programmes are implemented to detect colonized layer flocks. The sampling schemes are based on the within-flock prevalence, and, as this changes over time, knowledge of the within-flock dynamics of Salmonella Enteritidis is required. Transmission of Salmonella Enteritidis has been quantified in pairs of layers, but the question is whether the dynamics in pairs is comparable to transmission in large groups, which are more representative for commercial layer flocks. The aim of this study was to compare results of transmission experiments between pairs and groups of laying hens. Experimental groups of either 2 or 200 hens were housed at similar densities, and 1 or 4 hens were inoculated with Salmonella Enteritidis, respectively. Excretion was monitored by regularly testing of fecal samples for the presence of Salmonella Enteritidis. Using mathematical modeling, the group experiments were simulated with transmission parameter estimates from the pairwise experiments. Transmission of the bacteria did not differ significantly between pairs or groups. This finding suggests that the transmission parameter estimates from small-scale experiments might be extrapolated to the field situation.

Magnetosphere and ionosphere response to a positive-negative pulse pair of solar wind dynamic pressure

NASA Astrophysics Data System (ADS)

Tian, A.; Degeling, A. W.

2017-12-01

Simulations and observations had shown that single positive/negative solar wind dynamic pressure pulse would excite geomagnetic impulsive events along with ionosphere and/or magnetosphere vortices which are connected by field aligned currents(FACs). In this work, a large scale ( 9min) magnetic hole event in solar wind provided us with the opportunity to study the effects of positive-negative pulse pair (△p/p 1) on the magnetosphere and ionosphere. During the magnetic hole event, two traveling convection vortices (TCVs, anti-sunward) first in anticlockwise then in clockwise rotation were detected by geomagnetic stations located along the 10:30MLT meridian. At the same time, another pair of ionospheric vortices azimuthally seen up to 3 MLT first in clockwise then in counter-clockwise rotation were also appeared in the afternoon sector( 14MLT) and centered at 75 MLAT without obvious tailward propagation feature. The duskside vortices were also confirmed in SuperDARN radar data. We simulated the process of magnetosphere struck by a positive-negative pulse pair and it shows that a pair of reversed flow vortices in the magnetosphere equatorial plane appeared which may provide FACs for the vortices observed in ionosphere. Dawn dusk asymmetry of the vortices as well as the global geomagnetism perturbation characteristics were also discussed.

Analysis and experiments for a system of two spacecraft paired by means of a flexible link

NASA Astrophysics Data System (ADS)

Sabatini, Marco; Palmerini, Giovanni B.; Gasbarri, Paolo

2016-11-01

A field of current interest in space technology is the on-orbit operation concept, often requiring that a chaser spacecraft captures a target spacecraft. The physical link connecting the two satellites is usually characterized by a high degree of flexibility, because of the special requirements imposed to the space systems, and specifically the constraints on the mass at launch. The focus of this paper is the study of an attitude control of the paired spacecraft system such that the elastic oscillations do not interfere with the attitude dynamics, and the final configuration is reached without residual vibrations. At the scope, a rest-to-rest techniques, that requires an accurate description of the dynamic model of the paired satellites as a flexible multibody setup, is applied. The results of this control are first tested by means of a numerical tool, simulating nominal and non-nominal scenarios. Then the identified control is proved in an experimental test-bed, consisting of two free-floating platforms connected by means of an elastic joint. The performance of the rest-to-rest technique is compared to other classical control laws aiming to minimally excite the system undesired dynamics, showing a promising superiority.

Engineering and Scaling the Spontaneous Magnetization Reversal of Faraday Induced Magnetic Relaxation in Nano-Sized Amorphous Ni Coated on Crystalline Au.

PubMed

Li, Wen-Hsien; Lee, Chi-Hung; Kuo, Chen-Chen

2016-05-28

We report on the generation of large inverse remanent magnetizations in nano-sized core/shell structure of Au/Ni by turning off the applied magnetic field. The remanent magnetization is very sensitive to the field reduction rate as well as to the thermal and field processes before the switching off of the magnetic field. Spontaneous reversal in direction and increase in magnitude of the remanent magnetization in subsequent relaxations over time were found. All of the various types of temporal relaxation curves of the remanent magnetizations are successfully scaled by a stretched exponential decay profile, characterized by two pairs of relaxation times and dynamic exponents. The relaxation time is used to describe the reduction rate, while the dynamic exponent describes the dynamical slowing down of the relaxation through time evolution. The key to these effects is to have the induced eddy current running beneath the amorphous Ni shells through Faraday induction.

Electron theory of fast and ultrafast dissipative magnetization dynamics.

PubMed

Fähnle, M; Illg, C

2011-12-14

For metallic magnets we review the experimental and electron-theoretical investigations of fast magnetization dynamics (on a timescale of ns to 100 ps) and of laser-pulse-induced ultrafast dynamics (few hundred fs). It is argued that for both situations the dominant contributions to the dissipative part of the dynamics arise from the excitation of electron-hole pairs and from the subsequent relaxation of these pairs by spin-dependent scattering processes, which transfer angular momentum to the lattice. By effective field theories (generalized breathing and bubbling Fermi-surface models) it is shown that the Gilbert equation of motion, which is often used to describe the fast dissipative magnetization dynamics, must be extended in several aspects. The basic assumptions of the Elliott-Yafet theory, which is often used to describe the ultrafast spin relaxation after laser-pulse irradiation, are discussed very critically. However, it is shown that for Ni this theory probably yields a value for the spin-relaxation time T(1) in good agreement with the experimental value. A relation between the quantity α characterizing the damping of the fast dynamics in simple situations and the time T(1) is derived. © 2011 IOP Publishing Ltd

Entanglement replication in driven dissipative many-body systems.

PubMed

Zippilli, S; Paternostro, M; Adesso, G; Illuminati, F

2013-01-25

We study the dissipative dynamics of two independent arrays of many-body systems, locally driven by a common entangled field. We show that in the steady state the entanglement of the driving field is reproduced in an arbitrarily large series of inter-array entangled pairs over all distances. Local nonclassical driving thus realizes a scale-free entanglement replication and long-distance entanglement distribution mechanism that has immediate bearing on the implementation of quantum communication networks.

Anomaly-Induced Dynamical Refringence in Strong-Field QED

NASA Astrophysics Data System (ADS)

Mueller, N.; Hebenstreit, F.; Berges, J.

2016-08-01

We investigate the impact of the Adler-Bell-Jackiw anomaly on the nonequilibrium evolution of strong-field quantum electrodynamics (QED) using real-time lattice gauge theory techniques. For field strengths exceeding the Schwinger limit for pair production, we encounter a highly absorptive medium with anomaly induced dynamical refractive properties. In contrast to earlier expectations based on equilibrium properties, where net anomalous effects vanish because of the trivial vacuum structure, we find that out-of-equilibrium conditions can have dramatic consequences for the presence of quantum currents with distinctive macroscopic signatures. We observe an intriguing tracking behavior, where the system spends longest times near collinear field configurations with maximum anomalous current. Apart from the potential relevance of our findings for future laser experiments, similar phenomena related to the chiral magnetic effect are expected to play an important role for strong QED fields during initial stages of heavy-ion collision experiments.

Dancing disclinations in confined active nematics

NASA Astrophysics Data System (ADS)

Shendruk, Tyler N.; Doostmohammadi, Amin; Thijssen, Kristian; Yeomans, Julia M.

The spontaneous emergence of collective flows is a generic property of active fluids and often leads to chaotic flow patterns characterised by swirls, jets, and topological disclinations in their orientation field. However, the ability to achieve structured flows and ordered disclinations is of particular importance in the design and control of active systems. By confining an active nematic fluid within a channel, we find a regular motion of disclinations, in conjunction with a well defined and dynamic vortex lattice. As pairs of moving disclinations travel through the channel, they continually exchange partners producing a dynamic ordered state, reminiscent of Ceilidh dancing. We anticipate that this biomimetic ability to self-assemble organised topological disclinations and dynamically structured flow fields in engineered geometries will pave the road towards establishing new active topological microfluidic devices.

Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC)

PubMed Central

Galindo-Murillo, Rodrigo; Roe, Daniel R.; Cheatham, Thomas E.

2014-01-01

Background The structure and dynamics of DNA are critically related to its function. Molecular dynamics (MD) simulations augment experiment by providing detailed information about the atomic motions. However, to date the simulations have not been long enough for convergence of the dynamics and structural properties of DNA. Methods MD simulations performed with AMBER using the ff99SB force field with the parmbsc0 modifications, including ensembles of independent simulations, were compared to long timescale MD performed with the specialized Anton MD engine on the B-DNA structure d(GCACGAACGAACGAACGC). To assess convergence, the decay of the average RMSD values over longer and longer time intervals was evaluated in addition to assessing convergence of the dynamics via the Kullback-Leibler divergence of principal component projection histograms. Results These MD simulations —including one of the longest simulations of DNA published to date at ~44 μs—surprisingly suggest that the structure and dynamics of the DNA helix, neglecting the terminal base pairs, are essentially fully converged on the ~1–5 μs timescale. Conclusions We can now reproducibly converge the structure and dynamics of B-DNA helices, omitting the terminal base pairs, on the μs time scale with both the AMBER and CHARMM C36 nucleic acid force fields. Results from independent ensembles of simulations starting from different initial conditions, when aggregated, match the results from long timescale simulations on the specialized Anton MD engine. General Significance With access to large-scale GPU resources or the specialized MD engine “Anton” it is possibly for a variety of molecular systems to reproducibly and reliably converge the conformational ensemble of sampled structures. PMID:25219455

Spin-imbalanced pairing and Fermi surface deformation in flat bands

NASA Astrophysics Data System (ADS)

Huhtinen, Kukka-Emilia; Tylutki, Marek; Kumar, Pramod; Vanhala, Tuomas I.; Peotta, Sebastiano; Törmä, Päivi

2018-06-01

We study the attractive Hubbard model with spin imbalance on two lattices featuring a flat band: the Lieb and kagome lattices. We present mean-field phase diagrams featuring exotic superfluid phases, similar to the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state, whose stability is confirmed by dynamical mean-field theory. The nature of the pairing is found to be richer than just the Fermi surface shift responsible for the usual FFLO state. The presence of a flat band allows for changes in the particle momentum distributions at null energy cost. This facilitates formation of nontrivial superfluid phases via multiband Cooper pair formation: the momentum distribution of the spin component in the flat band deforms to mimic the Fermi surface of the other spin component residing in a dispersive band. The Fermi surface of the unpaired particles that are typical for gapless superfluids becomes deformed as well. The results highlight the profound effect of flat dispersions on Fermi surface instabilities, and provide a potential route for observing spin-imbalanced superfluidity and superconductivity.

The appearance, motion, and disappearance of three-dimensional magnetic null points

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

Murphy, Nicholas A., E-mail: namurphy@cfa.harvard.edu; Parnell, Clare E.; Haynes, Andrew L.

2015-10-15

While theoretical models and simulations of magnetic reconnection often assume symmetry such that the magnetic null point when present is co-located with a flow stagnation point, the introduction of asymmetry typically leads to non-ideal flows across the null point. To understand this behavior, we present exact expressions for the motion of three-dimensional linear null points. The most general expression shows that linear null points move in the direction along which the magnetic field and its time derivative are antiparallel. Null point motion in resistive magnetohydrodynamics results from advection by the bulk plasma flow and resistive diffusion of the magnetic field,more » which allows non-ideal flows across topological boundaries. Null point motion is described intrinsically by parameters evaluated locally; however, global dynamics help set the local conditions at the null point. During a bifurcation of a degenerate null point into a null-null pair or the reverse, the instantaneous velocity of separation or convergence of the null-null pair will typically be infinite along the null space of the Jacobian matrix of the magnetic field, but with finite components in the directions orthogonal to the null space. Not all bifurcating null-null pairs are connected by a separator. Furthermore, except under special circumstances, there will not exist a straight line separator connecting a bifurcating null-null pair. The motion of separators cannot be described using solely local parameters because the identification of a particular field line as a separator may change as a result of non-ideal behavior elsewhere along the field line.« less

Level crossing analysis of chemically induced dynamic nuclear polarization: Towards a common description of liquid-state and solid-state cases

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

Sosnovsky, Denis V.; Ivanov, Konstantin L., E-mail: ivanov@tomo.nsc.ru; Novosibirsk State University, Pirogova 2, 630090, Novosibirsk

Chemically Induced Dynamic Nuclear Polarization (CIDNP) is an efficient method of creating non-equilibrium polarization of nuclear spins by using chemical reactions, which have radical pairs as intermediates. The CIDNP effect originates from (i) electron spin-selective recombination of radical pairs and (ii) the dependence of the inter-system crossing rate in radical pairs on the state of magnetic nuclei. The CIDNP effect can be investigated by using Nuclear Magnetic Resonance (NMR) methods. The gain from CIDNP is then two-fold: it allows one to obtain considerable amplification of NMR signals; in addition, it provides a very useful tool for investigating elusive radicals andmore » radical pairs. While the mechanisms of the CIDNP effect in liquids are well established and understood, detailed analysis of solid-state CIDNP mechanisms still remains challenging; likewise a common theoretical frame for the description of CIDNP in both solids and liquids is missing. Difficulties in understanding the spin dynamics that lead to the CIDNP effect in the solid-state case are caused by the anisotropy of spin interactions, which increase the complexity of spin evolution. In this work, we propose to analyze CIDNP in terms of level crossing phenomena, namely, to attribute features in the CIDNP magnetic field dependence to Level Crossings (LCs) and Level Anti-Crossings (LACs) in a radical pair. This approach allows one to describe liquid-state CIDNP; the same holds for the solid-state case where anisotropic interactions play a significant role in CIDNP formation. In solids, features arise predominantly from LACs, since in most cases anisotropic couplings result in perturbations, which turn LCs into LACs. We have interpreted the CIDNP mechanisms in terms of the LC/LAC concept. This consideration allows one to find analytical expressions for a wide magnetic field range, where several different mechanisms are operative; furthermore, the LAC description gives a way to determine CIDNP sign rules. Thus, LCs/LACs provide a consistent description of CIDNP in both liquids and solids with the prospect of exploiting it for the analysis of short-lived radicals and for optimizing the polarization level.« less

New type IIB backgrounds and aspects of their field theory duals

NASA Astrophysics Data System (ADS)

Caceres, Elena; Macpherson, Niall T.; Núñez, Carlos

2014-08-01

In this paper we study aspects of geometries in Type IIA and Type IIB String theory and elaborate on their field theory dual pairs. The backgrounds are associated with reductions to Type IIA of solutions with G 2 holonomy in eleven dimensions. We classify these backgrounds according to their G-structure, perform a non-Abelian T-duality on them and find new Type IIB configurations presenting dynamical SU(2)-structure. We study some aspects of the associated field theories defined by these new backgrounds. Various technical details are clearly spelled out.

Supramolecular control of the spin-dependent dynamics of long-lived charge-separated states at the micellar interface as studied by magnetic field effect.

PubMed

Miura, Tomoaki

2013-05-30

Spin selectivity in long-lived charge separation at the micellar interface is studied using the magnetic field effect (MFE). An amphiphilic viologen is complexed with a nonionic surfactant to form a supramolecular acceptor cage, of which the size is controlled by the acceptor concentration, as confirmed by dynamic light scattering measurement. Photoinduced electron transfer (ET) from a guest polyaromatic molecule to the viologen moiety is observed spin-dependently with time-resolved fluorescence (trFL) and transient absorption (TA). A negative MFE on the radical yield is successfully observed, which indicates generation of singlet-born long-lived radical pair that is realized by supramolecular control of the donor-acceptor (D-A) distances. The dominance of the singlet-precursor MFE is sensitive to the acceptor concentration, which presumably affects the D-A distance as well as the cage size. However, theoretical analysis of the MFE gives large recombination rates of ca. 10(8) s(-1), which indicate the contribution of spin-allowed recombination of the pseudocontact radical pair generated by still active in-cage diffusion. Dependence of the viologen concentration and alkyl chain length on the recombination and escape dynamics is discussed in terms of precursor spin states and the microenvironments in the cage.

Pair mobility functions for rigid spheres in concentrated colloidal dispersions: Force, torque, translation, and rotation

NASA Astrophysics Data System (ADS)

Zia, Roseanna N.; Swan, James W.; Su, Yu

2015-12-01

The formulation of detailed models for the dynamics of condensed soft matter including colloidal suspensions and other complex fluids requires accurate description of the physical forces between microstructural constituents. In dilute suspensions, pair-level interactions are sufficient to capture hydrodynamic, interparticle, and thermodynamic forces. In dense suspensions, many-body interactions must be considered. Prior analytical approaches to capturing such interactions such as mean-field approaches replace detailed interactions with averaged approximations. However, long-range coupling and effects of concentration on local structure, which may play an important role in, e.g., phase transitions, are smeared out in such approaches. An alternative to such approximations is the detailed modeling of hydrodynamic interactions utilizing precise couplings between moments of the hydrodynamic traction on a suspended particle and the motion of that or other suspended particles. For two isolated spheres, a set of these functions was calculated by Jeffrey and Onishi [J. Fluid Mech. 139, 261-290 (1984)] and Jeffrey [J. Phys. Fluids 4, 16-29 (1992)]. Along with pioneering work by Batchelor, these are the touchstone for low-Reynolds-number hydrodynamic interactions and have been applied directly in the solution of many important problems related to the dynamics of dilute colloidal dispersions [G. K. Batchelor and J. T. Green, J. Fluid Mech. 56, 375-400 (1972) and G. K. Batchelor, J. Fluid Mech. 74, 1-29 (1976)]. Toward extension of these functions to concentrated systems, here we present a new stochastic sampling technique to rapidly calculate an analogous set of mobility functions describing the hydrodynamic interactions between two hard spheres immersed in a suspension of arbitrary concentration, utilizing accelerated Stokesian dynamics simulations. These mobility functions provide precise, radially dependent couplings of hydrodynamic force and torque to particle translation and rotation, for arbitrary colloid volume fraction ϕ. The pair mobilities (describing entrainment of one particle by the disturbance flow created by another) decay slowly with separation distance: as 1/r, for volume fractions 0.05 ≤ ϕ ≤ 0.5. For the relative mobility, we find an initially rapid growth as a pair separates, followed by a slow, 1/r growth. Up to ϕ ≤ 0.4, the relative mobility does not reached the far-field value even beyond separations of many particle sizes. In the case of ϕ = 0.5, the far-field asymptote is reached but only at a separation of eight radii and after a slow 1/r growth. At these higher concentrations, the coefficients also reveal liquid-like structural effects on pair mobility at close separations. These results confirm that long-range many-body hydrodynamic interactions are an essential part of the dynamics of concentrated systems and that care must be taken when applying renormalization schemes.

Pair mobility functions for rigid spheres in concentrated colloidal dispersions: Force, torque, translation, and rotation.

PubMed

Zia, Roseanna N; Swan, James W; Su, Yu

2015-12-14

The formulation of detailed models for the dynamics of condensed soft matter including colloidal suspensions and other complex fluids requires accurate description of the physical forces between microstructural constituents. In dilute suspensions, pair-level interactions are sufficient to capture hydrodynamic, interparticle, and thermodynamic forces. In dense suspensions, many-body interactions must be considered. Prior analytical approaches to capturing such interactions such as mean-field approaches replace detailed interactions with averaged approximations. However, long-range coupling and effects of concentration on local structure, which may play an important role in, e.g., phase transitions, are smeared out in such approaches. An alternative to such approximations is the detailed modeling of hydrodynamic interactions utilizing precise couplings between moments of the hydrodynamic traction on a suspended particle and the motion of that or other suspended particles. For two isolated spheres, a set of these functions was calculated by Jeffrey and Onishi [J. Fluid Mech. 139, 261-290 (1984)] and Jeffrey [J. Phys. Fluids 4, 16-29 (1992)]. Along with pioneering work by Batchelor, these are the touchstone for low-Reynolds-number hydrodynamic interactions and have been applied directly in the solution of many important problems related to the dynamics of dilute colloidal dispersions [G. K. Batchelor and J. T. Green, J. Fluid Mech. 56, 375-400 (1972) and G. K. Batchelor, J. Fluid Mech. 74, 1-29 (1976)]. Toward extension of these functions to concentrated systems, here we present a new stochastic sampling technique to rapidly calculate an analogous set of mobility functions describing the hydrodynamic interactions between two hard spheres immersed in a suspension of arbitrary concentration, utilizing accelerated Stokesian dynamics simulations. These mobility functions provide precise, radially dependent couplings of hydrodynamic force and torque to particle translation and rotation, for arbitrary colloid volume fraction ϕ. The pair mobilities (describing entrainment of one particle by the disturbance flow created by another) decay slowly with separation distance: as 1/r, for volume fractions 0.05 ≤ ϕ ≤ 0.5. For the relative mobility, we find an initially rapid growth as a pair separates, followed by a slow, 1/r growth. Up to ϕ ≤ 0.4, the relative mobility does not reached the far-field value even beyond separations of many particle sizes. In the case of ϕ = 0.5, the far-field asymptote is reached but only at a separation of eight radii and after a slow 1/r growth. At these higher concentrations, the coefficients also reveal liquid-like structural effects on pair mobility at close separations. These results confirm that long-range many-body hydrodynamic interactions are an essential part of the dynamics of concentrated systems and that care must be taken when applying renormalization schemes.

Pair mobility functions for rigid spheres in concentrated colloidal dispersions: Force, torque, translation, and rotation

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

Zia, Roseanna N., E-mail: zia@cbe.cornell.edu; Su, Yu; Swan, James W.

2015-12-14

The formulation of detailed models for the dynamics of condensed soft matter including colloidal suspensions and other complex fluids requires accurate description of the physical forces between microstructural constituents. In dilute suspensions, pair-level interactions are sufficient to capture hydrodynamic, interparticle, and thermodynamic forces. In dense suspensions, many-body interactions must be considered. Prior analytical approaches to capturing such interactions such as mean-field approaches replace detailed interactions with averaged approximations. However, long-range coupling and effects of concentration on local structure, which may play an important role in, e.g., phase transitions, are smeared out in such approaches. An alternative to such approximations ismore » the detailed modeling of hydrodynamic interactions utilizing precise couplings between moments of the hydrodynamic traction on a suspended particle and the motion of that or other suspended particles. For two isolated spheres, a set of these functions was calculated by Jeffrey and Onishi [J. Fluid Mech. 139, 261–290 (1984)] and Jeffrey [J. Phys. Fluids 4, 16–29 (1992)]. Along with pioneering work by Batchelor, these are the touchstone for low-Reynolds-number hydrodynamic interactions and have been applied directly in the solution of many important problems related to the dynamics of dilute colloidal dispersions [G. K. Batchelor and J. T. Green, J. Fluid Mech. 56, 375–400 (1972) and G. K. Batchelor, J. Fluid Mech. 74, 1–29 (1976)]. Toward extension of these functions to concentrated systems, here we present a new stochastic sampling technique to rapidly calculate an analogous set of mobility functions describing the hydrodynamic interactions between two hard spheres immersed in a suspension of arbitrary concentration, utilizing accelerated Stokesian dynamics simulations. These mobility functions provide precise, radially dependent couplings of hydrodynamic force and torque to particle translation and rotation, for arbitrary colloid volume fraction ϕ. The pair mobilities (describing entrainment of one particle by the disturbance flow created by another) decay slowly with separation distance: as 1/r, for volume fractions 0.05 ≤ ϕ ≤ 0.5. For the relative mobility, we find an initially rapid growth as a pair separates, followed by a slow, 1/r growth. Up to ϕ ≤ 0.4, the relative mobility does not reached the far-field value even beyond separations of many particle sizes. In the case of ϕ = 0.5, the far-field asymptote is reached but only at a separation of eight radii and after a slow 1/r growth. At these higher concentrations, the coefficients also reveal liquid-like structural effects on pair mobility at close separations. These results confirm that long-range many-body hydrodynamic interactions are an essential part of the dynamics of concentrated systems and that care must be taken when applying renormalization schemes.« less

A dynamic structural model of expanded RNA CAG repeats: A refined X-ray structure and computational investigations using molecular dynamics and umbrella sampling simulations

PubMed Central

Yildirim, Ilyas; Park, Hajeung; Disney, Matthew D.; Schatz, George C.

2013-01-01

One class of functionally important RNA is repeating transcripts that cause disease through various mechanisms. For example, expanded r(CAG) repeats can cause Huntington’s and other disease through translation of toxic proteins. Herein, crystal structure of r[5ʹUUGGGC(CAG)3GUCC]2, a model of CAG expanded transcripts, refined to 1.65 Å resolution is disclosed that show both anti-anti and syn-anti orientations for 1×1 nucleotide AA internal loops. Molecular dynamics (MD) simulations using Amber force field in explicit solvent were run for over 500 ns on model systems r(5ʹGCGCAGCGC)2 (MS1) and r(5ʹCCGCAGCGG)2 (MS2). In these MD simulations, both anti-anti and syn-anti AA base pairs appear to be stable. While anti-anti AA base pairs were dynamic and sampled multiple anti-anti conformations, no syn-anti↔anti-anti transformations were observed. Umbrella sampling simulations were run on MS2, and a 2D free energy surface was created to extract transformation pathways. In addition, over 800 ns explicit solvent MD simulation was run on r[5ʹGGGC(CAG)3GUCC]2, which closely represents the refined crystal structure. One of the terminal AA base pairs (syn-anti conformation), transformed to anti-anti conformation. The pathway followed in this transformation was the one predicted by umbrella sampling simulations. Further analysis showed a binding pocket near AA base pairs in syn-anti conformations. Computational results combined with the refined crystal structure show that global minimum conformation of 1×1 nucleotide AA internal loops in r(CAG) repeats is anti-anti but can adopt syn-anti depending on the environment. These results are important to understand RNA dynamic-function relationships and develop small molecules that target RNA dynamic ensembles. PMID:23441937

Structural DNA Nanotechnology: Artificial Nanostructures for Biomedical Research.

PubMed

Ke, Yonggang; Castro, Carlos; Choi, Jong Hyun

2018-06-04

Structural DNA nanotechnology utilizes synthetic or biologic DNA as designer molecules for the self-assembly of artificial nanostructures. The field is founded upon the specific interactions between DNA molecules, known as Watson-Crick base pairing. After decades of active pursuit, DNA has demonstrated unprecedented versatility in constructing artificial nanostructures with significant complexity and programmability. The nanostructures could be either static, with well-controlled physicochemical properties, or dynamic, with the ability to reconfigure upon external stimuli. Researchers have devoted considerable effort to exploring the usability of DNA nanostructures in biomedical research. We review the basic design methods for fabricating both static and dynamic DNA nanostructures, along with their biomedical applications in fields such as biosensing, bioimaging, and drug delivery.

Magnetically tunable bidirectional locomotion of a self-assembled nanorod-sphere propeller.

PubMed

García-Torres, José; Calero, Carles; Sagués, Francesc; Pagonabarraga, Ignacio; Tierno, Pietro

2018-04-25

Field-driven direct assembly of nanoscale matter has impact in disparate fields of science. In microscale systems, such concept has been recently exploited to optimize propulsion in viscous fluids. Despite the great potential offered by miniaturization, using self-assembly to achieve transport at the nanoscale remains an elusive task. Here we show that a hybrid propeller, composed by a ferromagnetic nanorod and a paramagnetic microsphere, can be steered in a fluid in a variety of modes, from pusher to puller, when the pair is dynamically actuated by a simple oscillating magnetic field. We exploit this unique design to build more complex structures capable of carrying several colloidal cargos as microscopic trains that quickly disassemble at will under magnetic command. In addition, our prototype can be extended to smaller nanorods below the diffraction limit, but still dynamically reconfigurable by the applied magnetic field.

Photoreaction of thioxanthone with indolic and phenolic derivatives of biological relevance: magnetic field effect study.

PubMed

Das, Doyel; Nath, Deb Narayan

2008-11-20

The photoinduced reaction of thioxanthone (TX) with various indolic and phenolic derivatives and amino acids like tryptophan and tyrosine has been monitored in sodium dodecyl sulfate micellar medium. Laser flash photolysis and magnetic field effect (MFE) experiments have been used to study the dynamics of the radical pairs. The quenching rate constant with different quenchers in SDS micellar solution has been measured. For indoles the electron-transfer reaction has been found to be followed by proton transfer from the donor molecule, which gives rise to the TX ketyl radical. On the other hand, the electron-transfer reaction in the case of phenols is preceded with formation of a hydrogen-bonded exciplex. The extent of the MFE and magnitude of the magnetic field corresponding to one-half of the saturation value of MFE ( B 1/2) support the fact that hyperfine mechanism plays the primary role. Quenching of MFE in the presence of gadolinium ions confirms that the radical pair is located near the micellar interface. MFE study has been further extended to protein-like bovine serum albumin in micellar solution. The results indicate loss in mobililty of radical pairs in the protein surfactant complex.

Pair production in classical Stueckelberg-Horwitz-Piron electrodynamics

NASA Astrophysics Data System (ADS)

Land, Martin

2015-05-01

We calculate pair production from bremsstrahlung as a classical effect in Stueckelberg-Horwitz electrodynamics. In this framework, worldlines are traced out dynamically through the evolution of events xμ(τ) parameterized by a chronological time τ that is independent of the spacetime coordinates. These events, defined in an unconstrained 8D phase space, interact through five τ-dependent gauge fields induced by the event evolution. The resulting theory differs in its underlying mechanics from conventional electromagnetism, but coincides with Maxwell theory in an equilibrium limit. In particular, the total mass-energy-momentum of particles and fields is conserved, but the mass-shell constraint is lifted from individual interacting events, so that the Feynman-Stueckelberg interpretation of pair creation/annihilation is implemented in classical mechanics. We consider a three-stage interaction which when parameterized by the laboratory clock x0 appears as (1) particle-1 scatters on a heavy nucleus to produce bremsstrahlung, (2) the radiation field produces a particle/antiparticle pair, (3) the antiparticle is annihilated with particle-2 in the presence of a second heavy nucleus. When parameterized in chronological time τ, the underlying process develops as (1) particle-2 scatters on the second nucleus and begins evolving backward in time with negative energy, (2) particle-1 scatters on the first nucleus and releases bremsstrahlung, (3) particle-2 absorbs radiation which returns it to forward time evolution with positive energy.

Dissociation of single-strand DNA: single-walled carbon nanotube hybrids by Watson-Crick base-pairing.

PubMed

Jung, Seungwon; Cha, Misun; Park, Jiyong; Jeong, Namjo; Kim, Gunn; Park, Changwon; Ihm, Jisoon; Lee, Junghoon

2010-08-18

It has been known that single-strand DNA wraps around a single-walled carbon nanotube (SWNT) by pi-stacking. In this paper it is demonstrated that such DNA is dissociated from the SWNT by Watson-Crick base-pairing with a complementary sequence. Measurement of field effect transistor characteristics indicates a shift of the electrical properties as a result of this "unwrapping" event. We further confirm the suggested process through Raman spectroscopy and gel electrophoresis. Experimental results are verified in view of atomistic mechanisms with molecular dynamics simulations and binding energy analyses.

Towards ab initio Calculations with the Dynamical Vertex Approximation

NASA Astrophysics Data System (ADS)

Galler, Anna; Kaufmann, Josef; Gunacker, Patrik; Pickem, Matthias; Thunström, Patrik; Tomczak, Jan M.; Held, Karsten

2018-04-01

While key effects of the many-body problem — such as Kondo and Mott physics — can be understood in terms of on-site correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO3.

Time evolution of a pair of distinguishable interacting spins subjected to controllable and noisy magnetic fields

NASA Astrophysics Data System (ADS)

Grimaudo, R.; Belousov, Yu.; Nakazato, H.; Messina, A.

2018-05-01

The quantum dynamics of a Jˆ2 =(jˆ1 +jˆ2) 2-conserving Hamiltonian model describing two coupled spins jˆ1 and jˆ2 under controllable and fluctuating time-dependent magnetic fields is investigated. Each eigenspace of Jˆ2 is dynamically invariant and the Hamiltonian of the total system restricted to any one of such (j1 +j2) - |j1 -j2 | + 1 eigenspaces, possesses the SU(2) structure of the Hamiltonian of a single fictitious spin acted upon by the total magnetic field. We show that such a reducibility holds regardless of the time dependence of the externally applied field as well as of the statistical properties of the noise, here represented as a classical fluctuating magnetic field. The time evolution of the joint transition probabilities of the two spins jˆ1 and jˆ2 between two prefixed factorized states is examined, bringing to light peculiar dynamical properties of the system under scrutiny. When the noise-induced non-unitary dynamics of the two coupled spins is properly taken into account, analytical expressions for the joint Landau-Zener transition probabilities are reported. The possibility of extending the applicability of our results to other time-dependent spin models is pointed out.

Frontal Cortex Activation Causes Rapid Plasticity of Auditory Cortical Processing

PubMed Central

Winkowski, Daniel E.; Bandyopadhyay, Sharba; Shamma, Shihab A.

2013-01-01

Neurons in the primary auditory cortex (A1) can show rapid changes in receptive fields when animals are engaged in sound detection and discrimination tasks. The source of a signal to A1 that triggers these changes is suspected to be in frontal cortical areas. How or whether activity in frontal areas can influence activity and sensory processing in A1 and the detailed changes occurring in A1 on the level of single neurons and in neuronal populations remain uncertain. Using electrophysiological techniques in mice, we found that pairing orbitofrontal cortex (OFC) stimulation with sound stimuli caused rapid changes in the sound-driven activity within A1 that are largely mediated by noncholinergic mechanisms. By integrating in vivo two-photon Ca2+ imaging of A1 with OFC stimulation, we found that pairing OFC activity with sounds caused dynamic and selective changes in sensory responses of neural populations in A1. Further, analysis of changes in signal and noise correlation after OFC pairing revealed improvement in neural population-based discrimination performance within A1. This improvement was frequency specific and dependent on correlation changes. These OFC-induced influences on auditory responses resemble behavior-induced influences on auditory responses and demonstrate that OFC activity could underlie the coordination of rapid, dynamic changes in A1 to dynamic sensory environments. PMID:24227723

Rogue-pair and dark-bright-rogue waves of the coupled nonlinear Schrödinger equations from inhomogeneous femtosecond optical fibers.

PubMed

Yomba, Emmanuel; Zakeri, Gholam-Ali

2016-08-01

The coupled inhomogeneous Schrödinger equations with a wide range of applications describing a field of pluses with the right and the left polarizations that take into account cross-phase modulations, stimulated Ramani scattering, and absorption effects are investigated. A combination of several different approaches is used in a novel way to obtain the explicit expressions for the rogue-pair and dark-bright-rogue waves. We study the dynamics of these structurally stable rogues and analyze the effects of a parameter that controls the region of stability that intrinsically connects the cross-phase modulation and other Kerr nonlinearity factors. The effects of the right and left polarizations on the shape of the rogue-pair and other solitary rogue waves are graphically analyzed. These rogue-pair waves are studied on periodic and non-periodic settings. We observe that rogue-pair wave from the right and left polarizations has a similar structure while the dark-bright-rogue waves have quite different intensity profiles.

Lightwave-driven quasiparticle collisions on a subcycle timescale

NASA Astrophysics Data System (ADS)

Langer, F.; Hohenleutner, M.; Schmid, C. P.; Poellmann, C.; Nagler, P.; Korn, T.; Schüller, C.; Sherwin, M. S.; Huttner, U.; Steiner, J. T.; Koch, S. W.; Kira, M.; Huber, R.

2016-05-01

Ever since Ernest Rutherford scattered α-particles from gold foils, collision experiments have revealed insights into atoms, nuclei and elementary particles. In solids, many-body correlations lead to characteristic resonances—called quasiparticles—such as excitons, dropletons, polarons and Cooper pairs. The structure and dynamics of quasiparticles are important because they define macroscopic phenomena such as Mott insulating states, spontaneous spin- and charge-order, and high-temperature superconductivity. However, the extremely short lifetimes of these entities make practical implementations of a suitable collider challenging. Here we exploit lightwave-driven charge transport, the foundation of attosecond science, to explore ultrafast quasiparticle collisions directly in the time domain: a femtosecond optical pulse creates excitonic electron-hole pairs in the layered dichalcogenide tungsten diselenide while a strong terahertz field accelerates and collides the electrons with the holes. The underlying dynamics of the wave packets, including collision, pair annihilation, quantum interference and dephasing, are detected as light emission in high-order spectral sidebands of the optical excitation. A full quantum theory explains our observations microscopically. This approach enables collision experiments with various complex quasiparticles and suggests a promising new way of generating sub-femtosecond pulses.

Lightwave-driven quasiparticle collisions on a subcycle timescale.

PubMed

Langer, F; Hohenleutner, M; Schmid, C P; Poellmann, C; Nagler, P; Korn, T; Schüller, C; Sherwin, M S; Huttner, U; Steiner, J T; Koch, S W; Kira, M; Huber, R

2016-05-12

Ever since Ernest Rutherford scattered α-particles from gold foils, collision experiments have revealed insights into atoms, nuclei and elementary particles. In solids, many-body correlations lead to characteristic resonances--called quasiparticles--such as excitons, dropletons, polarons and Cooper pairs. The structure and dynamics of quasiparticles are important because they define macroscopic phenomena such as Mott insulating states, spontaneous spin- and charge-order, and high-temperature superconductivity. However, the extremely short lifetimes of these entities make practical implementations of a suitable collider challenging. Here we exploit lightwave-driven charge transport, the foundation of attosecond science, to explore ultrafast quasiparticle collisions directly in the time domain: a femtosecond optical pulse creates excitonic electron-hole pairs in the layered dichalcogenide tungsten diselenide while a strong terahertz field accelerates and collides the electrons with the holes. The underlying dynamics of the wave packets, including collision, pair annihilation, quantum interference and dephasing, are detected as light emission in high-order spectral sidebands of the optical excitation. A full quantum theory explains our observations microscopically. This approach enables collision experiments with various complex quasiparticles and suggests a promising new way of generating sub-femtosecond pulses.

Influence of e-e+ creation on the radiative trapping in ultraintense fields of colliding laser pulses

NASA Astrophysics Data System (ADS)

Baumann, C.; Pukhov, A.

2016-12-01

The behavior of a thin plasma target irradiated by two counterpropagating laser pulses of ultrahigh intensity is studied in the framework of one- and two-dimensional particle-in-cell simulations. It is found that above an intensity threshold, radiative trapping can focus electrons in the peaks of the electromagnetic field. At even higher intensities, the trapping effect cannot be maintained according to the increasing influence of electron-positron pair production on the laser-plasma dynamics.

Water-separated ion pairs cause the slow dielectric mode of magnesium sulfate solutions

NASA Astrophysics Data System (ADS)

Mamatkulov, Shavkat I.; Rinne, Klaus F.; Buchner, Richard; Netz, Roland R.; Bonthuis, Douwe Jan

2018-06-01

We compare the dielectric spectra of aqueous MgSO4 and Na2SO4 solutions calculated from classical molecular dynamics simulations with experimental data, using an optimized thermodynamically consistent sulfate force field. Both the concentration-dependent shift of the static dielectric constant and the spectral shape match the experimental results very well for Na2SO4 solutions. For MgSO4 solutions, the simulations qualitatively reproduce the experimental observation of a slow mode, the origin of which we trace back to the ion-pair relaxation contribution via spectral decomposition. The radial distribution functions show that Mg2+ and SO42 - ions form extensive water-separated—and thus strongly dipolar—ion pairs, the orientational relaxation of which provides a simple physical explanation for the prominent slow dielectric mode in MgSO4 solutions. Remarkably, the Mg2+-SO42 - ion-pair relaxation extends all the way into the THz range, which we rationalize by the vibrational relaxation of tightly bound water-separated ion pairs. Thus, the relaxation of divalent ion pairs can give rise to widely separated orientational and vibrational spectroscopic features.

Collective dynamics and entanglement of two distant atoms embedded into single-negative index material.

PubMed

Fang, Wei; Li, Gao-Xiang; Yang, Yaping; Ficek, Zbigniew

2017-02-06

We study the dynamics of two two-level atoms embedded near to the interface of paired meta-material slabs, one of negative permeability and the other of negative permittivity. This combination generates a strong surface plasmon field at the interface between the meta-materials. It is found that the symmetric and antisymmetric modes of the two-atom system couple to the plasmonic field with different Rabi frequencies. Including the Ohmic losses of the materials we find that the Rabi frequencies exhibit threshold behaviour which distinguish between the non-Markovian (memory preserving) and Markovian (memoryless) regimes of the evolution. Moreover, it is found that significantly different dynamics occur for the resonant and an off-resonant couplings of the plasmon field to the atoms. In the case of the resonant coupling, the field does not appear as a dissipative reservoir to the atoms. We adopt the image method and show that the dynamics of the two atoms coupled to the plasmon field are analogous to the dynamics of a four-atom system in a rectangular configuration. A large and long living entanglement mediated by the plasmonic field in both Markovian and non-Markovian regimes of the evolution is predicted. We also show that a simultaneous Markovian and non-Markovian regime of the evolution may occur in which the memory effects exist over a finite evolution time. In the case of an off-resonant coupling of the atoms to the plasmon field, the atoms interact with each other by exchanging virtual photons which results in the dynamics corresponding to those of two atoms coupled to a common reservoir. In addition, the entanglement is significantly enhanced.

Kinks and antikinks of buckled graphene: A testing ground for the φ4 field model

NASA Astrophysics Data System (ADS)

Yamaletdinov, R. D.; Slipko, V. A.; Pershin, Y. V.

2017-09-01

Kinks and antikinks of the classical φ4 field model are topological solutions connecting its two distinct ground states. Here we establish an analogy between the excitations of a long graphene nanoribbon buckled in the transverse direction and φ4 model results. Using molecular dynamics simulations, we investigated the dynamics of a buckled graphene nanoribbon with a single kink and with a kink-antikink pair. Several features of the φ4 model have been observed including the kink-antikink capture at low energies, kink-antikink reflection at high energies, and a bounce resonance. Our results pave the way towards the experimental observation of a rich variety of φ4 model predictions based on graphene.

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

NASA Astrophysics Data System (ADS)

Rincón, Julián; Dagotto, Elbio; Feiguin, Adrian E.

2018-06-01

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized by Hund's coupling. These unconventional "Hund excitons" correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. The photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.

Generalized rules for the optimization of elastic network models

NASA Astrophysics Data System (ADS)

Lezon, Timothy; Eyal, Eran; Bahar, Ivet

2009-03-01

Elastic network models (ENMs) are widely employed for approximating the coarse-grained equilibrium dynamics of proteins using only a few parameters. An area of current focus is improving the predictive accuracy of ENMs by fine-tuning their force constants to fit specific systems. Here we introduce a set of general rules for assigning ENM force constants to residue pairs. Using a novel method, we construct ENMs that optimally reproduce experimental residue covariances from NMR models of 68 proteins. We analyze the optimal interactions in terms of amino acid types, pair distances and local protein structures to identify key factors in determining the effective spring constants. When applied to several unrelated globular proteins, our method shows an improved correlation with experiment over a standard ENM. We discuss the physical interpretation of our findings as well as its implications in the fields of protein folding and dynamics.

Electric Field Fluctuations in Water

NASA Astrophysics Data System (ADS)

Thorpe, Dayton; Limmer, David; Chandler, David

2013-03-01

Charge transfer in solution, such as autoionization and ion pair dissociation in water, is governed by rare electric field fluctuations of the solvent. Knowing the statistics of such fluctuations can help explain the dynamics of these rare events. Trajectories short enough to be tractable by computer simulation are virtually certain not to sample the large fluctuations that promote rare events. Here, we employ importance sampling techniques with classical molecular dynamics simulations of liquid water to study statistics of electric field fluctuations far from their means. We find that the distributions of electric fields located on individual water molecules are not in general gaussian. Near the mean this non-gaussianity is due to the internal charge distribution of the water molecule. Further from the mean, however, there is a previously unreported Bjerrum-like defect that stabilizes certain large fluctuations out of equilibrium. As expected, differences in electric fields acting between molecules are gaussian to a remarkable degree. By studying these differences, though, we are able to determine what configurations result not only in large electric fields, but also in electric fields with long spatial correlations that may be needed to promote charge separation.

Holographic anisotropic background with confinement-deconfinement phase transition

NASA Astrophysics Data System (ADS)

Aref'eva, Irina; Rannu, Kristina

2018-05-01

We present new anisotropic black brane solutions in 5D Einstein-dilaton-two-Maxwell system. The anisotropic background is specified by an arbitrary dynamical exponent ν, a nontrivial warp factor, a non-zero dilaton field, a non-zero time component of the first Maxwell field and a non-zero longitudinal magnetic component of the second Maxwell field. The blackening function supports the Van der Waals-like phase transition between small and large black holes for a suitable first Maxwell field charge. The isotropic case corresponding to ν = 1 and zero magnetic field reproduces previously known solutions. We investigate the anisotropy influence on the thermodynamic properties of our background, in particular, on the small/large black holes phase transition diagram. We discuss applications of the model to the bottom-up holographic QCD. The RG flow interpolates between the UV section with two suppressed transversal coordinates and the IR section with the suppressed time and longitudinal coordinates due to anisotropic character of our solution. We study the temporal Wilson loops, extended in longitudinal and transversal directions, by calculating the minimal surfaces of the corresponding probing open string world-sheet in anisotropic backgrounds with various temperatures and chemical potentials. We find that dynamical wall locations depend on the orientation of the quark pairs, that gives a crossover transition line between confinement/deconfinement phases in the dual gauge theory. Instability of the background leads to the appearance of the critical points ( μ ϑ,b , T ϑ,b ) depending on the orientation ϑ of quark-antiquark pairs in respect to the heavy ions collision line.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

NASA Astrophysics Data System (ADS)

Sand, Andrew M.; Truhlar, Donald G.; Gagliardi, Laura

2017-01-01

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

PubMed

Sand, Andrew M; Truhlar, Donald G; Gagliardi, Laura

2017-01-21

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H 2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Metastability on the hierarchical lattice

NASA Astrophysics Data System (ADS)

den Hollander, Frank; Jovanovski, Oliver

2017-07-01

We study metastability for Glauber spin-flip dynamics on the N-dimensional hierarchical lattice with n hierarchical levels. Each vertex carries an Ising spin that can take the values -1 or +1 . Spins interact with an external magnetic field h>0 . Pairs of spins interact with each other according to a ferromagnetic pair potential J=\\{J_i\\}i=1n , where J_i>0 is the strength of the interaction between spins at hierarchical distance i. Spins flip according to a Metropolis dynamics at inverse temperature β. In the limit as β\\to∞ , we analyse the crossover time from the metastable state \\boxminus (all spins -1 ) to the stable state \\boxplus (all spins +1 ). Under the assumption that J is non-increasing, we identify the mean transition time up to a multiplicative factor 1+o_β(1) . On the scale of its mean, the transition time is exponentially distributed. We also identify the set of configurations representing the gate for the transition. For the special case where Ji = \\tilde{J}/Ni , 1 ≤slant i ≤slant n , with \\tilde{J}>0 the relevant formulas simplify considerably. Also the hierarchical mean-field limit N\\to∞ can be analysed in detail.

Inertial collapse of bubble pairs near a solid surface

NASA Astrophysics Data System (ADS)

Alahyari Beig, Shahaboddin; Johnsen, Eric

2017-11-01

Cavitation occurs in a variety of applications ranging from naval structures to biomedical ultrasound. One important consequence is structural damage to neighboring surfaces following repeated inertial collapse of vapor bubbles. Although the mechanical loading produced by the collapse of a single bubble has been widely investigated, less is known about the detailed dynamics of the collapse of multiple bubbles. In such a problem, the bubble-bubble interactions typically affect the dynamics, e.g., by increasing the non-sphericity of the bubbles and amplifying/hindering the collapse intensity depending on the flow parameters. Here, we quantify the effects of bubble-bubble interactions on the bubble dynamics, as well as the pressures/temperatures produced by the collapse of a pair of gas bubbles near a rigid surface. We perform high-resolution simulations of this problem by solving the three-dimensional compressible Navier-Stokes equations for gas/liquid flows. The results are used to investigate the non-spherical bubble dynamics and characterize the pressure and temperature fields based on the relevant parameters entering the problem: stand-off distance, geometrical configuration (angle, relative size, distance), collapse strength. This research was supported in part by ONR Grant N00014-12-1-0751 and NSF Grant CBET 1253157.

Charge and pairing dynamics in the attractive Hubbard model: Mode coupling and the validity of linear-response theory

NASA Astrophysics Data System (ADS)

Bünemann, Jörg; Seibold, Götz

2017-12-01

Pump-probe experiments have turned out as a powerful tool in order to study the dynamics of competing orders in a large variety of materials. The corresponding analysis of the data often relies on standard linear-response theory generalized to nonequilibrium situations. Here we examine the validity of such an approach for the charge and pairing response of systems with charge-density wave and (or) superconducting (SC) order. Our investigations are based on the attractive Hubbard model which we study within the time-dependent Hartree-Fock approximation. In particular, we calculate the quench and pump-probe dynamics for SC and charge order parameters in order to analyze the frequency spectra and the coupling of the probe field to the specific excitations. Our calculations reveal that the "linear-response assumption" is justified for small to moderate nonequilibrium situations (i.e., pump pulses) in the case of a purely charge-ordered ground state. However, the pump-probe dynamics on top of a superconducting ground state is determined by phase and amplitude modes which get coupled far from the equilibrium state indicating the failure of the linear-response assumption.

Quasi-stationary states and fermion pair creation from a vacuum in supercritical Coulomb field

NASA Astrophysics Data System (ADS)

Khalilov, V. R.

2017-12-01

Creation of charged fermion pair from a vacuum in so-called supercritical Coulomb potential is examined for the case when fermions can move only in the same (one) plane. In which case, quantum dynamics of charged massive or massless fermions can be described by the two-dimensional Dirac Hamiltonians with an usual (-a/r) Coulomb potential. These Hamiltonians are singular and require the additional definition in order for them to be treated as self-adjoint quantum-mechanical operators. We construct the self-adjoint two-dimensional Dirac Hamiltonians with a Coulomb potential and determine the quantum-mechanical states for such Hamiltonians in the corresponding Hilbert spaces of square-integrable functions. We determine the scattering amplitude in which the self-adjoint extension parameter is incorporated and then obtain equations implicitly defining possible discrete energy spectra of the self-adjoint Dirac Hamiltonians with a Coulomb potential. It is shown that this quantum system becomes unstable in the presence of a supercritical Coulomb potential which manifests in the appearance of quasi-stationary states in the lower (negative) energy continuum. The energy spectrum of those states is quasi-discrete, consists of broadened levels with widths related to the inverse lifetimes of the quasi-stationary states as well as the probability of creation of charged fermion pair by a supercritical Coulomb field. Explicit analytical expressions for the creation probabilities of charged (massive or massless) fermion pair are obtained in a supercritical Coulomb field.

Recent progress in the microscopic description of small and large amplitude collective motion

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

Lacroix, D., E-mail: lacroix@ipno.in2p3.fr; Tanimura, Y.; Ayik, S.

2015-10-15

Dynamical mean-field theory has recently attracted much interests to provide a unified framework for the description of many aspects of nuclear dynamics [1, 2, 3, 4, 5] (for recent reviews see [6, 7]). In particular, the inclusion of pairing correlation has opened new perspectives [8, 9, 10, 11, 12]. A summary of recent applications including giant resonances and transfer reactions will be made in this talk [13, 14, 15, 16]. While new progresses have been made with the use of sophisticated effective interactions and the development of symmetry unrestricted applications, mean-field dynamics suffer from the poor treatment of quantum fluctuationsmore » in collective space. As a consequence, these theories are successful in describing average properties of many different experimental observations but generally fail to account realistically for the width of experimental distribution. The increase of predictive power of dynamical mean-field theory is facing the difficulty of going beyond the independent particle or quasi-particle picture. Nevertheless, in the last decade, novel methods have been proposed to prepare the next generation of microscopic mean-field codes able to account for both average properties and fluctuations around the average. A review of recent progresses in this direction as well as recent applications to heavy-ion collisions will be given [17, 18].« less

Dynamics and asymptotics of correlations in a many-body localized system

NASA Astrophysics Data System (ADS)

Campbell, Steve; Power, Matthew J. M.; De Chiara, Gabriele

2017-08-01

We examine the dynamics of nearest-neighbor bipartite concurrence and total correlations in the spin-1/2 XXZ model with random fields. We show, starting from factorized random initial states, that the concurrence can suffer entanglement sudden death in the long time limit and therefore may not be a useful indicator of the properties of the system. In contrast, we show that the total correlations capture the dynamics more succinctly, and further reveal a fundamental difference in the dynamics governed by the ergodic versus many-body localized phases, with the latter exhibiting dynamical oscillations. Finally, we consider an initial state composed of several singlet pairs and show that by fixing the correlation properties, while the dynamics do not reveal noticeable differences between the phases, the long-time values of the correlation measures appear to indicate the critical region.

Contact pair dynamics during folding of two small proteins: Chicken villin head piece and the Alzheimer protein β-amyloid

NASA Astrophysics Data System (ADS)

Mukherjee, Arnab; Bagchi, Biman

2004-01-01

The folding of an extended protein to its unique native state requires establishment of specific, predetermined, often distant, contacts between amino acid residue pairs. The dynamics of contact pair formation between various hydrophobic residues during folding of two different small proteins, the chicken villin head piece (HP-36) and the Alzheimer protein β-amyloid (βA-40), are investigated by Brownian dynamics (BD) simulations. These two proteins represent two very different classes—HP-36 being globular while βA-40 is nonglobular, stringlike. Hydropathy scale and nonlocal helix propensity of amino acids are used to model the complex interaction potential among the various amino acid residues. The minimalistic model we use here employs a connected backbone chain of atoms of equal size while an amino acid is attached to each backbone atom as an additional atom of differing sizes and interaction parameters, determined by the characteristics of each amino acid. Even for such simple models, we find that the low-energy structures obtained by BD simulations of both the model proteins mimic the native state of the real protein rather well, with a best root-mean-square deviation of 4.5 Å for HP-36. For βA-40 (where a single well-defined structure is not available), the simulated structures resemble the reported ensemble rather well, with the well-known β-bend correctly reproduced. We introduce and calculate a contact pair distance time correlation function, CPij(t), to quantify the dynamical evolution of the pair contact formation between the amino acid residue pairs i and j. The contact pair time correlation function exhibits multistage dynamics, including a two stage fast collapse, followed by a slow (microsecond long) late stage dynamics for several specific pairs. The slow late stage dynamics is in accordance with the findings of Sali et al. [A. Sali, E. Shakhnovich, and M. Karplus, Nature 369, 248 (1994)]. Analysis of the individual trajectories shows that the slow decay is due to the attempt of the protein to form energetically more favorable pair contacts to replace the less favorable ones. This late stage contact formation is a highly cooperative process, involving participation of several pairs and thus entropically unfavorable and expected to face a large free energy barrier. This is because any new pair contact formation among hydrophobic pairs will require breaking of several contacts, before the favorable ones can be formed. This aspect of protein folding dynamics is similar to relaxation in glassy liquids, where also α relaxation requires highly cooperative process of hopping. The present analysis suggests that waiting time for the necessary pair contact formation may obey the Poissonian distribution. We also study the dynamics of Förster energy transfer during folding between two tagged amino acid pairs. This dynamics can be studied by fluorescence resonance energy transfer (FRET). It is found that suitably placed donor-acceptor pairs can capture the slow dynamics during folding. The dynamics probed by FRET is predicted to be nonexponential.

Non-equilibrium dynamics of artificial quantum matter

NASA Astrophysics Data System (ADS)

Babadi, Mehrtash

The rapid progress of the field of ultracold atoms during the past two decades has set new milestones in our control over matter. By cooling dilute atomic gases and molecules to nano-Kelvin temperatures, novel quantum mechanical states of matter can be realized and studied on a table-top experimental setup while bulk matter can be tailored to faithfully simulate abstract theoretical models. Two of such models which have witnessed significant experimental and theoretical attention are (1) the two-component Fermi gas with resonant s-wave interactions, and (2) the single-component Fermi gas with dipole-dipole interactions. This thesis is devoted to studying the non-equilibrium collective dynamics of these systems using the general framework of quantum kinetic theory. We present a concise review of the utilized mathematical methods in the first two chapters, including the Schwinger-Keldysh formalism of non-equilibrium quantum fields, two-particle irreducible (2PI) effective actions and the framework of quantum kinetic theory. We study the collective dynamics of the dipolar Fermi gas in a quasi-two-dimensional optical trap in chapter 3 and provide a detailed account of its dynamical crossover from the collisionless to the hydrodynamical regime. Chapter 4 is devoted to studying the dynamics of the attractive Fermi gas in the normal phase. Starting from the self-consistent T-matrix (pairing fluctuation) approximation, we systematically derive a set of quantum kinetic equations and show that they provide a globally valid description of the dynamics of the attractive Fermi gas, ranging from the weak-coupling Fermi liquid phase to the intermediate non-Fermi liquid pairing pseudogap regime and finally the strong-coupling Bose liquid phase. The shortcomings of the self-consistent T-matrix approximation in two spatial dimensions are discussed along with a proposal to overcome its unphysical behaviors. The developed kinetic formalism is finally utilized to reproduce and interpret the findings of a recent experiment done on the collective dynamics of trapped two-dimensional ultracold gases.

Exact and approximate many-body dynamics with stochastic one-body density matrix evolution

NASA Astrophysics Data System (ADS)

Lacroix, Denis

2005-06-01

We show that the dynamics of interacting fermions can be exactly replaced by a quantum jump theory in the many-body density matrix space. In this theory, jumps occur between densities formed of pairs of Slater determinants, Dab=|Φa><Φb|, where each state evolves according to the stochastic Schrödinger equation given by O. Juillet and Ph. Chomaz [Phys. Rev. Lett. 88, 142503 (2002)]. A stochastic Liouville-von Neumann equation is derived as well as the associated. Bogolyubov-Born-Green-Kirwood-Yvon hierarchy. Due to the specific form of the many-body density along the path, the presented theory is equivalent to a stochastic theory in one-body density matrix space, in which each density matrix evolves according to its own mean-field augmented by a one-body noise. Guided by the exact reformulation, a stochastic mean-field dynamics valid in the weak coupling approximation is proposed. This theory leads to an approximate treatment of two-body effects similar to the extended time-dependent Hartree-Fock scheme. In this stochastic mean-field dynamics, statistical mixing can be directly considered and jumps occur on a coarse-grained time scale. Accordingly, numerical effort is expected to be significantly reduced for applications.

Orbiting pairs of walking droplets: Dynamics and stability

NASA Astrophysics Data System (ADS)

Oza, Anand U.; Siéfert, Emmanuel; Harris, Daniel M.; Moláček, Jan; Bush, John W. M.

2017-05-01

A decade ago, Couder and Fort [Phys. Rev. Lett. 97, 154101 (2006)], 10.1103/PhysRevLett.97.154101 discovered that a millimetric droplet sustained on the surface of a vibrating fluid bath may self-propel through a resonant interaction with its own wave field. We here present the results of a combined experimental and theoretical investigation of the interactions of such walking droplets. Specifically, we delimit experimentally the different regimes for an orbiting pair of identical walkers and extend the theoretical model of Oza et al. [J. Fluid Mech. 737, 552 (2013)], 10.1017/jfm.2013.581 in order to rationalize our observations. A quantitative comparison between experiment and theory highlights the importance of spatial damping of the wave field. Our results also indicate that walkers adapt their impact phase according to the local wave height, an effect that stabilizes orbiting bound states.

The ambivalent effect of lattice structure on a spatial game

NASA Astrophysics Data System (ADS)

Zhang, Hui; Gao, Meng; Li, Zizhen; Maa, Zhihui; Wang, Hailong

2011-06-01

The evolution of cooperation is studied in lattice-structured populations, in which each individual who adopts one of the following strategies ‘always defect' (ALLD), ‘tit-for-tat' (TFT), and ‘always cooperate' (ALLC) plays the repeated Prisoner's Dilemma game with its neighbors according to an asynchronous update rule. Computer simulations are applied to analyse the dynamics depending on major parameters. Mathematical analyses based on invasion probability analysis, mean-field approximation, as well as pair approximation are also used. We find that the lattice structure promotes the evolution of cooperation compared with a non-spatial population, this is also confirmed by invasion probability analysis in one dimension. Meanwhile, it also inhibits the evolution of cooperation due to the advantage of being spiteful, which indicates the key role of specific life-history assumptions. Mean-field approximation fails to predict the outcome of computer simulations. Pair approximation is accurate in two dimensions but fails in one dimension.

Dynamics of relaxed inflation

NASA Astrophysics Data System (ADS)

Tangarife, Walter; Tobioka, Kohsaku; Ubaldi, Lorenzo; Volansky, Tomer

2018-02-01

The cosmological relaxation of the electroweak scale has been proposed as a mechanism to address the hierarchy problem of the Standard Model. A field, the relaxion, rolls down its potential and, in doing so, scans the squared mass parameter of the Higgs, relaxing it to a parametrically small value. In this work, we promote the relaxion to an inflaton. We couple it to Abelian gauge bosons, thereby introducing the necessary dissipation mechanism which slows down the field in the last stages. We describe a novel reheating mechanism, which relies on the gauge-boson production leading to strong electro-magnetic fields, and proceeds via the vacuum production of electron-positron pairs through the Schwinger effect. We refer to this mechanism as Schwinger reheating. We discuss the cosmological dynamics of the model and the phenomenological constraints from CMB and other experiments. We find that a cutoff close to the Planck scale may be achieved. In its minimal form, the model does not generate sufficient curvature perturbations and additional ingredients, such as a curvaton field, are needed.

Students' Perceptions of Dynamics Concept Pairs and Correlation with Their Problem-Solving Performance

ERIC Educational Resources Information Center

Fang, Ning

2012-01-01

A concept pair is a pair of concepts that are fundamentally different but closely related. To develop a solid conceptual understanding in dynamics (a foundational engineering science course) and physics, students must understand the fundamental difference and relationship between two concepts that are included in each concept pair. However, all…

Field-gradient partitioning for fracture and frictional contact in the material point method: Field-gradient partitioning for fracture and frictional contact in the material point method [Fracture and frictional contact in material point method using damage-field gradients for velocity-field partitioning

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

Homel, Michael A.; Herbold, Eric B.

Contact and fracture in the material point method require grid-scale enrichment or partitioning of material into distinct velocity fields to allow for displacement or velocity discontinuities at a material interface. We present a new method which a kernel-based damage field is constructed from the particle data. The gradient of this field is used to dynamically repartition the material into contact pairs at each node. Our approach avoids the need to construct and evolve explicit cracks or contact surfaces and is therefore well suited to problems involving complex 3-D fracture with crack branching and coalescence. A straightforward extension of this approachmore » permits frictional ‘self-contact’ between surfaces that are initially part of a single velocity field, enabling more accurate simulation of granular flow, porous compaction, fragmentation, and comminution of brittle materials. Finally, numerical simulations of self contact and dynamic crack propagation are presented to demonstrate the accuracy of the approach.« less

Field-gradient partitioning for fracture and frictional contact in the material point method: Field-gradient partitioning for fracture and frictional contact in the material point method [Fracture and frictional contact in material point method using damage-field gradients for velocity-field partitioning

DOE PAGES

Homel, Michael A.; Herbold, Eric B.

2016-08-15

Contact and fracture in the material point method require grid-scale enrichment or partitioning of material into distinct velocity fields to allow for displacement or velocity discontinuities at a material interface. We present a new method which a kernel-based damage field is constructed from the particle data. The gradient of this field is used to dynamically repartition the material into contact pairs at each node. Our approach avoids the need to construct and evolve explicit cracks or contact surfaces and is therefore well suited to problems involving complex 3-D fracture with crack branching and coalescence. A straightforward extension of this approachmore » permits frictional ‘self-contact’ between surfaces that are initially part of a single velocity field, enabling more accurate simulation of granular flow, porous compaction, fragmentation, and comminution of brittle materials. Finally, numerical simulations of self contact and dynamic crack propagation are presented to demonstrate the accuracy of the approach.« less

Polaron pair mediated triplet generation in polymer/fullerene blends

PubMed Central

Dimitrov, Stoichko D.; Wheeler, Scot; Niedzialek, Dorota; Schroeder, Bob C.; Utzat, Hendrik; Frost, Jarvist M.; Yao, Jizhong; Gillett, Alexander; Tuladhar, Pabitra S.; McCulloch, Iain; Nelson, Jenny; Durrant, James R.

2015-01-01

Electron spin is a key consideration for the function of organic semiconductors in light-emitting diodes and solar cells, as well as spintronic applications relying on organic magnetoresistance. A mechanism for triplet excited state generation in such systems is by recombination of electron-hole pairs. However, the exact charge recombination mechanism, whether geminate or nongeminate and whether it involves spin-state mixing is not well understood. In this work, the dynamics of free charge separation competing with recombination to polymer triplet states is studied in two closely related polymer-fullerene blends with differing polymer fluorination and photovoltaic performance. Using time-resolved laser spectroscopic techniques and quantum chemical calculations, we show that lower charge separation in the fluorinated system is associated with the formation of bound electron-hole pairs, which undergo spin-state mixing on the nanosecond timescale and subsequent geminate recombination to triplet excitons. We find that these bound electron-hole pairs can be dissociated by electric fields. PMID:25735188

Li+ solvation and kinetics of Li+-BF4-/PF6- ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

NASA Astrophysics Data System (ADS)

Chang, Tsun-Mei; Dang, Liem X.

2017-10-01

Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li+ and the dissociation kinetics of ion pairs Li+-[BF4] and Li+-[PF6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found that the residence times of EC around Li+ ions varied from 60 to 450 ps, depending on the correction method used. We found that the relaxation times changed significantly from Li+-[BF4] to Li+-[PF6] ion pairs in EC. Our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influences the dissociation kinetics of ion pairing.

Thermodynamics and kinetics of Na+/K+-formate ion pairs association in polarizable water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Nguyen, Phuong T. M.; Nguyen, Van T.; Annapureddy, Harsha V. R.; Dang, Liem X.; Do, D. D.

2012-12-01

To enhance our understanding of ion specific activity in biological systems, the potential of mean force approach was utilized to study solvent effects on the interactions between two alkali cations (Na+ and K+) with a formate anion in water. A very complex free energy landscape was observed, much more so than alkali-halide ion pairs. Furthermore, a stronger binding between the Na+-formate pair was found in comparison to the K+-formate pair in water, which is in agreement with experimental and theoretical studies [1-4]. The kinetics of ion-pair inter-conversions was studied using the transition rate theory, along with a number of theoretical approaches such as the Kramers and Grote-Hynes theories. These kinetic results were used to predict solvent effects on dynamical features of ion-pair association, in which we have found that the dynamics of K+-formate pairs is faster than Na+-formate pairs.

Microcavities coupled to multilevel atoms

NASA Astrophysics Data System (ADS)

Schmid, Sandra Isabelle; Evers, Jörg

2011-11-01

A three-level atom in the Λ configuration coupled to a microcavity is studied. The two transitions of the atom are assumed to couple to different counterpropagating mode pairs in the cavity. We analyze the dynamics both in the strong-coupling and the bad-cavity limits. We find that, compared to a two-level setup, the third atomic state and the additional control field modes crucially modify the system dynamics and enable more advanced control schemes. All results are explained using appropriate dressed-state and eigenmode representations. As potential applications, we discuss optical switching and turnstile operations and detection of particles close to the resonator surface.

Symmetric linear systems - An application of algebraic systems theory

NASA Technical Reports Server (NTRS)

Hazewinkel, M.; Martin, C.

1983-01-01

Dynamical systems which contain several identical subsystems occur in a variety of applications ranging from command and control systems and discretization of partial differential equations, to the stability augmentation of pairs of helicopters lifting a large mass. Linear models for such systems display certain obvious symmetries. In this paper, we discuss how these symmetries can be incorporated into a mathematical model that utilizes the modern theory of algebraic systems. Such systems are inherently related to the representation theory of algebras over fields. We will show that any control scheme which respects the dynamical structure either implicitly or explicitly uses the underlying algebra.

Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Born-Oppenheimer approximation in an effective field theory language

NASA Astrophysics Data System (ADS)

Brambilla, Nora; Krein, Gastão; Tarrús Castellà, Jaume; Vairo, Antonio

2018-01-01

The Born-Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar physical picture can be used to describe QCD states containing heavy quarks as well as light-quarks or gluonic excitations. In this work, we derive the Born-Oppenheimer approximation for QED molecular systems in an effective field theory framework by sequentially integrating out degrees of freedom living at energies above the typical energy scale where the dynamics of the heavy degrees of freedom occurs. In particular, we compute the matching coefficients of the effective field theory for the case of the H2+ diatomic molecule that are relevant to compute its spectrum up to O (m α5). Ultrasoft photon loops contribute at this order, being ultimately responsible for the molecular Lamb shift. In the effective field theory the scaling of all the operators is homogeneous, which facilitates the determination of all the relevant contributions, an observation that may become useful for high-precision calculations. Using the above case as a guidance, we construct under some conditions an effective field theory for QCD states formed by a color-octet heavy quark-antiquark pair bound with a color-octet light-quark pair or excited gluonic state, highlighting the similarities and differences between the QED and QCD systems. Assuming that the multipole expansion is applicable, we construct the heavy-quark potential up to next-to-leading order in the multipole expansion in terms of nonperturbative matching coefficients to be obtained from lattice QCD.

Axis switching and spreading of an asymmetric jet: Role of vorticity dynamics

NASA Technical Reports Server (NTRS)

Zaman, K. B. M. Q.

1994-01-01

The effects of vortex generators and periodic excitation on vorticity dynamics and the phenomenon of axis switching in a free asymmetric jet are studied experimentally. Most of the data reported are for a 3:1 rectangular jet at a Reynolds number of 450,000 and a Mach number of 0.31. The vortex generators are in the form of 'delta tabs', triangular shaped protrusions into the flow, placed at the nozzle exit. With suitable placement of the tabs, axis switching could be either stopped or augmented. Two mechanisms are identified governing the phenomenon. One, as described by previous researchers and referred to here as the omega(sub theta)-induced dynamics, is due to difference in induced velocities for different segments of a rolled up azimuthal vortical structure. The other, omega(sub x)-induced dynamics, is due to the induced velocities of streamwise vortex pairs in the flow. Both dynamics can be active in a natural asymmetric jet; the tendency for axis switching caused by the omega(sub theta)-induced dynamics may be, depending on the streamwise vorticity distribution, either resisted or enhanced by the omega(sub x)-induced dynamics. While this simple framework qualitatively explains the various observations made on axis switching, mechanisms actually in play may be much more complex. The two dynamics are not independent as the flow field is replete with both azimuthal and streamwise vortical structures which continually interact. Phase averaged flow field data for a periodically forced case, over a volume of the flow field, are presented and discussed in an effort to gain insight into the dynamics of these vortical structures.

Two-dimensional fourier transform spectrometer

DOEpatents

DeFlores, Lauren; Tokmakoff, Andrei

2016-10-25

The present invention relates to a system and methods for acquiring two-dimensional Fourier transform (2D FT) spectra. Overlap of a collinear pulse pair and probe induce a molecular response which is collected by spectral dispersion of the signal modulated probe beam. Simultaneous collection of the molecular response, pulse timing and characteristics permit real time phasing and rapid acquisition of spectra. Full spectra are acquired as a function of pulse pair timings and numerically transformed to achieve the full frequency-frequency spectrum. This method demonstrates the ability to acquire information on molecular dynamics, couplings and structure in a simple apparatus. Multi-dimensional methods can be used for diagnostic and analytical measurements in the biological, biomedical, and chemical fields.

Two-dimensional fourier transform spectrometer

DOEpatents

DeFlores, Lauren; Tokmakoff, Andrei

2013-09-03

The present invention relates to a system and methods for acquiring two-dimensional Fourier transform (2D FT) spectra. Overlap of a collinear pulse pair and probe induce a molecular response which is collected by spectral dispersion of the signal modulated probe beam. Simultaneous collection of the molecular response, pulse timing and characteristics permit real time phasing and rapid acquisition of spectra. Full spectra are acquired as a function of pulse pair timings and numerically transformed to achieve the full frequency-frequency spectrum. This method demonstrates the ability to acquire information on molecular dynamics, couplings and structure in a simple apparatus. Multi-dimensional methods can be used for diagnostic and analytical measurements in the biological, biomedical, and chemical fields.

The Physics of Data: Can your degree in condensed matter theory get you a job at Google?

NASA Astrophysics Data System (ADS)

Byers, Jeff M.

2015-03-01

Migratory birds travel spectacular distances, navigating and orienting by a variety of means, most of which are poorly understood. Among them is a remarkable ability to perceive the intensity and direction of the Earth's magnetic field. Biologically credible mechanisms for the sensing of such weak fields (25-65 microtesla) are scarce and in recent years just two proposals have emerged as frontrunners. One involves biogenic iron-containing nanoparticles; the other relies on the magnetic sensitivity of short-lived photochemical intermediates known as radical pairs. The latter began to attract attention following the proposal 15 years ago that the necessary physics and chemistry could take place in the bird's retina in specialised photoactive proteins called cryptochromes. The coherent dynamics of the electron-nuclear spin systems of pairs of photo-induced radicals is conjectured to form the basis of the sensing mechanism even though the interaction of an electron spin with the geomagnetic field is six orders of magnitude smaller than the thermal energy. The possibility that slowing decohering, entangled electron spins could form the basis of an important sensory mechanism has qualified radical pair magnetoreception for a place under the umbrella of ``Quantum Biology.'' In this talk, I will introduce the radical pair mechanism, comment on the roles of entanglement and quantum coherence, outline some of the experimental evidence for the cryptochrome hypothesis, and summarize what still needs to be done to determine whether birds (and maybe other animals) really do use a chemical compass to find their way around.

Electrostatic wave modulation in collisional pair-ion plasmas

NASA Astrophysics Data System (ADS)

Sikdar, Arnab; Adak, Ashish; Ghosh, Samiran; Khan, Manoranjan

2018-05-01

The effects of ion-neutral collision on the electrostatic wave packets in the absence of the magnetic field in a pair-ion plasma have been investigated. Considering a two-fluid plasma model with the help of the standard perturbation technique, two distinct electrostatic modes have been observed, namely, a low-frequency ion acoustic mode and a high-frequency ion plasma mode. The dynamics of the modulated wave is governed by a damped nonlinear Schrödinger equation. Damping of the soliton occurs due to the ion-neutral collision. The analytical and numerical investigation reveals that the ion acoustic mode is both stable and unstable, which propagates in the form of dark solitons and bright solitons, respectively, whereas the ion plasma mode is unstable, propagating in the form of a bright soliton. Results are discussed in the context of the fullerene pair-ion plasma experiments.

Measurements of turbulent premixed flame dynamics using cinema stereoscopic PIV

NASA Astrophysics Data System (ADS)

Steinberg, Adam M.; Driscoll, James F.; Ceccio, Steven L.

2008-06-01

A new experimental method is described that provides high-speed movies of turbulent premixed flame wrinkling dynamics and the associated vorticity fields. This method employs cinema stereoscopic particle image velocimetry and has been applied to a turbulent slot Bunsen flame. Three-component velocity fields were measured with high temporal and spatial resolutions of 0.9 ms and 140 μm, respectively. The flame-front location was determined using a new multi-step method based on particle image gradients, which is described. Comparisons are made between flame fronts found with this method and simultaneous CH-PLIF images. These show that the flame contour determined corresponds well to the true location of maximum gas density gradient. Time histories of typical eddy-flame interactions are reported and several important phenomena identified. Outwardly rotating eddy pairs wrinkle the flame and are attenuated at they pass through the flamelet. Significant flame-generated vorticity is produced downstream of the wrinkled tip. Similar wrinkles are caused by larger groups of outwardly rotating eddies. Inwardly rotating pairs cause significant convex wrinkles that grow as the flame propagates. These wrinkles encounter other eddies that alter their behavior. The effects of the hydrodynamic and diffusive instabilities are observed and found to be significant contributors to the formation and propagation of wrinkles.

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

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

Rincon, Julian; Dagotto, Elbio R.; Feiguin, Adrian E.

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized bymore » Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.« less

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

DOE PAGES

Rincon, Julian; Dagotto, Elbio R.; Feiguin, Adrian E.

2018-06-05

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized bymore » Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.« less

Simulations of Dynamical Friction Including Spatially-Varying Magnetic Fields

NASA Astrophysics Data System (ADS)

Bell, G. I.; Bruhwiler, D. L.; Litvinenko, V. N.; Busby, R.; Abell, D. T.; Messmer, P.; Veitzer, S.; Cary, J. R.

2006-03-01

A proposed luminosity upgrade to the Relativistic Heavy Ion Collider (RHIC) includes a novel electron cooling section, which would use ˜55 MeV electrons to cool fully-ionized 100 GeV/nucleon gold ions. We consider the dynamical friction force exerted on individual ions due to a relevant electron distribution. The electrons may be focussed by a strong solenoid field, with sensitive dependence on errors, or by a wiggler field. In the rest frame of the relativistic co-propagating electron and ion beams, where the friction force can be simulated for nonrelativistic motion and electrostatic fields, the Lorentz transform of these spatially-varying magnetic fields includes strong, rapidly-varying electric fields. Previous friction force simulations for unmagnetized electrons or error-free solenoids used a 4th-order Hermite algorithm, which is not well-suited for the inclusion of strong, rapidly-varying external fields. We present here a new algorithm for friction force simulations, using an exact two-body collision model to accurately resolve close interactions between electron/ion pairs. This field-free binary-collision model is combined with a modified Boris push, using an operator-splitting approach, to include the effects of external fields. The algorithm has been implemented in the VORPAL code and successfully benchmarked.

Molecular-dynamics simulation of polymethylene chain confined in cylindrical potentials. I. Nature of the conformational defects

NASA Astrophysics Data System (ADS)

Yamamoto, Takashi; Kimikawa, Yuichi

1992-10-01

The conformational motion of a polymethylene molecule constrained by a cylindrical potential is simulated up to 100 ps. The molecule consists of 60 CH2 groups and has variable bond lengths, bond angles, and dihedral angles. Our main concern here is the excitation and the dynamics of the conformational defects: kinks, jogs, etc. Under weaker constraint a number of gauche bonds are excited; they mostly form pairs such as gtḡ kinks or gtttḡ jogs. These conformational defects show no continuous drift in space. Instead they often annihilate and then recreate at different sites showing apparently random positional changes. The conformational defects produce characteristic strain fields around them. It seems that the conformational defects interact attractively through these strain fields. This is evidenced by remarkably correlated spatial distributions of the gauche bonds.

Magnetic field homogeneity of a conical coaxial coil pair.

PubMed

Salazar, F J; Nieves, F J; Bayón, A; Gascón, F

2017-09-01

An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

Magnetic field homogeneity of a conical coaxial coil pair

NASA Astrophysics Data System (ADS)

Salazar, F. J.; Nieves, F. J.; Bayón, A.; Gascón, F.

2017-09-01

An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

Bacterial growth rates are influenced by cellular characteristics of individual species when immersed in electromagnetic fields.

PubMed

Tessaro, Lucas W E; Murugan, Nirosha J; Persinger, Michael A

2015-03-01

Previous studies have shown that exposure to extremely low-frequency electromagnetic fields (ELF-EMFs) have negative effects on the rate of growth of bacteria. In the present study, two Gram-positive and two Gram-negative species were exposed to six magnetic field conditions in broth cultures. Three variations of the 'Thomas' pulsed frequency-modulated pattern; a strong-static "puck" magnet upwards of 5000G in intensity; a pair of these magnets rotating opposite one another at ∼30rpm; and finally a strong dynamic magnetic field generator termed the 'Resonator' with an average intensity of 250μT were used. Growth rate was discerned by optical density (OD) measurements every hour at 600nm. ELF-EMF conditions significantly affected the rates of growth of the bacterial cultures, while the two static magnetic field conditions were not statistically significant. Most interestingly, the 'Resonator' dynamic magnetic field increased the rates of growth of three species (Staphylococcus epidermidis, Staphylococcus aureus, and Escherichia coli), while slowing the growth of one (Serratia marcescens). We suggest that these effects are due to individual biophysical characteristics of the bacterial species. Copyright © 2015 Elsevier GmbH. All rights reserved.

First-Principles Molecular Dynamics Simulations of NaCl in Water: Performance of Advanced Exchange-Correlation Approximations in Density Functional Theory

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve. First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations, ωB97xv by Mardiorossian and Head-Gordon and SCAN by Sun, Ruzsinszky and Perdew, to examine the PMF using FPMD simulations. ωB97xv is highly empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles, etc.

Current flow and pair creation at low altitude in rotation-powered pulsars' force-free magnetospheres: space charge limited flow

NASA Astrophysics Data System (ADS)

Timokhin, A. N.; Arons, J.

2013-02-01

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs. We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 < j/jGJ < 1), space charge limited acceleration of the current carrying beam is mild, with the full Goldreich-Julian charge density comprising the charge densities of the beam and a cloud of electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc2/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/jGJ > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/jGJ < 0, the system develops similar bursts of pair creation. These discharges are similar to those encountered in previous calculations by Timokhin of pair creation when the surface has a high work function and cannot freely emit charge. In cases (b) and (c), the intermittently generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be steady (stationary with small fluctuations in the rotating frame), finding that such steady flows can occupy only a small fraction of the current density parameter space exhibited by the force-free magnetospheric model. The generic polar flow dynamics and pair creation are strongly time dependent. The model has an essential difference from almost all previous quantitative studies, in that we sought the accelerating voltage (with pair creation, when the voltage drops are sufficiently large; without, when they are small) as a function of the applied current. The 1D results described here characterize the dependence of acceleration and pair creation on the magnitude and sign of current. The dependence on the spatial distribution of the current is a multi-dimensional problem, possibly exhibiting more chaotic behaviour. We briefly outline possible relations of the electric field fluctuations observed in the polar flows (both with and without pair creation discharges) to direct emission of radio waves, as well as revive the possible relation of the observed limit cycle behaviour to microstructure in the radio emission. Actually modelling these effects requires the multi-dimensional treatment, to be reported in a later paper.

Microphysics of mass-transport in coupled droplet-pairs at low Reynolds number and the role of convective dynamics

NASA Astrophysics Data System (ADS)

Dong, Qingming; Sau, Amalendu

2016-06-01

Interfacial mass-transport and redistribution in the micro-scale liquid droplets are important in diverse fields of research interest. The role of the "inflow" and the "outflow" type convective eddy-pairs in the entrainment of outer solute and internal relocation are examined for different homogeneous and heterogeneous water droplet pairs appearing in a tandem arrangement. Two micro-droplets of pure (rain) water interact with an oncoming outer air stream (Re ≤ 100) contaminated by uniformly distributed SO2. By virtue of separation/attachment induced non-uniform interfacial shear-stress gradient, the well-defined inflow/outflow type pairs of recirculating eddy-based convective motion quickly develops, and the eddies effectively attract/repel the accumulated outer solute and control the physical process of mass-transport in the droplet-pair. The non-uniformly shear-driven flow interaction and bifurcation of the circulatory internal flow lead to growth of important micro-scale "secondary" eddies which suitably regroup with the adjacent "primary" one to create the sustained inflow/outflow type convective dynamics. The presently derived flow characteristics and in-depth analysis help to significantly improve our understanding of the micro-droplet based transport phenomena in a wider context. By tuning "Re" (defined in terms of the droplet diameter and the average oncoming velocity of the outer air) and gap-ratio "α," the internal convective forcing and the solute entrainment efficiency could be considerably enhanced. The quantitative estimates for mass entrainment, convective strength, and saturation characteristics for different coupled micro-droplet pairs are extensively examined here for 0.2 ≤ α ≤ 2.0 and 30 ≤ Re ≤ 100. Interestingly, for the compound droplets, with suitably tuned radius-ratio "B" (of upstream droplet with respect to downstream one) the generated "inflow" type coherent convective dynamics helped to significantly augment the centre-line mass flow, which in turn facilitate faster saturation of the upstream droplet. However, for heterogeneous droplet-pairs containing solid nucleus, while increased solid-fraction "S" (the ratio between the radius of the solid nucleus and that of the droplet) through 0.25 ≤ S ≤ 0.45 caused gradual reductions of convective strength and mass absorption rate (RSO2) for the upstream droplet, beyond a critical value S ≥ 0.45 the RSO2 therein continued to rise again owing to the reduced film thickness.

On the structure and dynamics of the hydrated sulfite ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study.

PubMed

Eklund, Lars; Hofer, Thomas S; Pribil, Andreas B; Rode, Bernd M; Persson, Ingmar

2012-05-07

Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism has been applied in conjunction to experimental large angle X-ray scattering to study the structure and dynamics of the hydrated sulfite ion in aqueous solution. The results show that there is a considerable effect of the lone electron-pair on sulfur concerning structure and dynamics in comparison with the sulfate ion with higher oxidation number and symmetry of the hydration shell. The S-O bond distance in the hydrated sulfite ion has been determined to 1.53(1) Å by both methods. The hydrogen bonds between the three water molecules bound to each sulfite oxygen are only slightly stronger than those in bulk water. The sulfite ion can therefore be regarded as a weak structure maker. The water exchange rate is somewhat slower for the sulfite ion than for the sulfate ion, τ(0.5) = 3.2 and 2.6 ps, respectively. An even more striking observation in the angular radial distribution (ARD) functions is that the for sulfite ion the water exchange takes place in close vicinity of the lone electron-pair directed at its sides, while in principle no water exchange did take place of the water molecules hydrogen bound to sulfite oxygens during the simulation time. This is also confirmed when detailed pathway analysis is conducted. The simulation showed that the water molecules hydrogen bound to the sulfite oxygens can move inside the hydration shell to the area outside the lone electron-pair and there be exchanged. On the other hand, for the hydrated sulfate ion in aqueous solution one can clearly see from the ARD that the distribution of exchange events is symmetrical around the entire hydration sphere.

Relativistic ponderomotive Hamiltonian of a Dirac particle in a vacuum laser field

DOE PAGES

Ruiz, D. E.; Ellison, C. L.; Dodin, I. Y.

2015-12-16

Here, we report a point-particle ponderomotive model of a Dirac electron oscillating in a high-frequency field. Starting from the Dirac Lagrangian density, we derive a reduced phase-space Lagrangian that describes the relativistic time-averaged dynamics of such a particle in a geometrical-optics laser pulse propagating in vacuum. The pulse is allowed to have an arbitrarily large amplitude provided that radiation damping and pair production are negligible. The model captures the Bargmann-Michel-Telegdi (BMT) spin dynamics, the Stern-Gerlach spin-orbital coupling, the conventional ponderomotive forces, and the interaction with large-scale background fields (if any). Agreement with the BMT spin precession equation is shown numerically.more » The commonly known theory in which ponderomotive effects are incorporated in the particle effective mass is reproduced as a special case when the spin-orbital coupling is negligible. This model could be useful for studying laser-plasma interactions in relativistic spin-1/2 plasmas.« less

Flare Ribbons Approach Observed by the Interface Region Imaging Spectrograph and the Solar Dynamics Observatory

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

Li, Ting; Zhang, Jun; Hou, Yijun, E-mail: liting@nao.cas.cn

We report flare ribbons approach (FRA) during a multiple-ribbon M-class flare on 2015 November 4 in NOAA AR 12443, obtained by the Interface Region Imaging Spectrograph and the Solar Dynamics Observatory. The flare consisted of a pair of main ribbons and two pairs of secondary ribbons. The two pairs of secondary ribbons were formed later than the appearance of the main ribbons, with respective time delays of 15 and 19 minutes. The negative-polarity main ribbon spread outward faster than the first secondary ribbon with the same polarity in front of it, and thus the FRA was generated. Just before theirmore » encounter, the main ribbon was darkening drastically and its intensity decreased by about 70% in 2 minutes, implying the suppression of main-phase reconnection that produced two main ribbons. The FRA caused the deflection of the main ribbon to the direction of secondary ribbon with a deflection angle of about 60°. A post-approach arcade was formed about 2 minutes later and the downflows were detected along the new arcade with velocities of 35–40 km s{sup −1}, indicative of the magnetic restructuring during the process of FRA. We suggest that there are three topological domains with footpoints outlined by the three pairs of ribbons. Close proximity of these domains leads to deflection of the ribbons, which is in agreement with the magnetic field topology.« less

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.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

Superradiance and dynamical instability in an illuminated BEC

NASA Astrophysics Data System (ADS)

Lunden, William; Amato-Grill, Jesse; Dimitrova, Ivana; Jepsen, Niklas; Ketterle, Wolfgang

2017-04-01

An elongated, trapped Bose-Einstein condensate illuminated by an off-resonant laser beam has been used as a platform to observe superradiant Rayleigh scattering for almost two decades. We now consider the case of an elongated BEC illuminated by a pair of non-interfering, off-resonant lasers, and explore the dynamics of the coupled light-matter system in the short-time regime (i.e., times on the order of the inverse of the single-photon recoil frequency). In particular, we look for signatures of a proposed dynamical instability in the coupled system which spontaneously breaks the translational symmetry of both the BEC density and the total light field's intensity profile along the long axis of the trap. We also explore the relative roles of the spontaneous light force and the dipole force in both superradiance and this dynamical instability.

Kepler orbits in the Stokesian sedimentation of discs

NASA Astrophysics Data System (ADS)

Chajwa, Rahul; Menon, Narayanan; Ramaswamy, Sriram

We study experimentally the settling dynamics of a pair of falling discs in a viscous fluid (Re 10-4), in a quasi-two-dimensional geometry with the vector normal to the discs, and the trajectory of the centres of the discs, lying in a plane. For initial conditions that are symmetric about the settling direction, we find periodic or scattering orbits of the settling pair [S. Jung et al., PRE 74, 035302 (2006)], and account for these in a purely far-field analysis [S. Kim, Int J Multiphase Flow 11, 699 (1985)]. In particular, we show that the problem of a symmetrically settling pair of spheroids can be mapped to the Kepler two-body problem. The solution to this problem gives a sharp transition between bound and scattering trajectories which is consistent with experimental observations. For initial conditions where the motions of the particles are not symmetric about the settling direction, we obtain yet another separatrix between full rotations and periodic oscillations which we study within an effective Hamiltonian description of this inertialess and entirely dissipative dynamical system. Present addresses - RC: ICTS-TIFR, Hessarghatta, Bengaluru 560 089; NM: Physics Department, UMass Amherst MA 01003; SR: Dept of Physics, IISc, Bengaluru 560 012 SR was supported in part by a J C Bose Fellowship of the SERB, India.

Lightwave-driven quasiparticle collisions on a sub-cycle timescale

PubMed Central

Langer, F.; Hohenleutner, M.; Schmid, C.; Poellmann, C.; Nagler, P.; Korn, T.; Schüller, C.; Sherwin, M. S.; Huttner, U.; Steiner, J. T.; Koch, S. W.; Kira, M.; Huber, R.

2016-01-01

Ever since Ernest Rutherford first scattered α-particles from gold foils1, collision experiments have revealed unique insights into atoms, nuclei, and elementary particles2. In solids, many-body correlations also lead to characteristic resonances3, called quasiparticles, such as excitons, dropletons4, polarons, or Cooper pairs. Their structure and dynamics define spectacular macroscopic phenomena, ranging from Mott insulating states via spontaneous spin and charge order to high-temperature superconductivity5. Fundamental research would immensely benefit from quasiparticle colliders, but the notoriously short lifetimes of quasiparticles6 have challenged practical solutions. Here we exploit lightwave-driven charge transport7–24, the backbone of attosecond science9–13, to explore ultrafast quasiparticle collisions directly in the time domain: A femtosecond optical pulse creates excitonic electron–hole pairs in the layered dichalcogenide tungsten diselenide while a strong terahertz field accelerates and collides the electrons with the holes. The underlying wave packet dynamics, including collision, pair annihilation, quantum interference and dephasing, are detected as light emission in high-order spectral sidebands17–19 of the optical excitation. A full quantum theory explains our observations microscopically. This approach opens the door to collision experiments with a broad variety of complex quasiparticles and suggests a promising new way of sub-femtosecond pulse generation. PMID:27172045

Magnetic field effects on coenzyme B12- and B6-dependent lysine 5,6-aminomutase: switching of the J-resonance through a kinetically competent radical-pair intermediate.

PubMed

Chen, Jun-Ru; Ke, Shyue-Chu

2018-05-09

The environmental magnetic field is beneficial to migratory bird navigation through the radical-pair mechanism. One of the continuing challenges in understanding how magnetic fields may perturb biological processes is that only a very few field-sensitive examples have been explored despite the prevalence of radical pairs in enzymatic reactions. We show that the reaction of adenosylcobalamin- and pyridoxal-5'-phosphate-dependent lysine 5,6-aminomutase proceeds via radical-pair intermediates and is magnetic field dependent. The 5'-deoxyadenosyl radical from adenosylcobalamin abstracts a C5(H) from the substrate to yield a {cob(ii)alamin - substrate} radical pair wherein the large spin-spin interaction (2J = 8000 gauss) locks the radical pair in a triplet state, as evidenced by electron paramagnetic resonance spectroscopy. Application of an external magnetic field in the range of 6500 to 8500 gauss triggers intersystem crossing to the singlet {cob(ii)alamin - substrate} radical-pair state. Spin-conserved H back-transfer from deoxyadenosine to the substrate radical yields a singlet {cob(ii)alamin-5'-deoxyadenosyl} radical pair. Spin-selective recombination to adenosylcobalamin decreased the enzyme catalytic efficiency kcat/Km by 16% at 7600 gauss. As a mechanistic probe, observation of magnetic field effects successfully demonstrates the presence of a kinetically significant radical pair in this enzyme. The study of a pronounced high-field level-crossing characteristic through an immobilized radical pair with a constant exchange interaction deepens our understanding of how a magnetic field may interact with an enzyme.

The interactive scaling hypothesis and dynamic textures in nematics

NASA Astrophysics Data System (ADS)

Rozhkov, S.

2002-03-01

A new approach to the description of the dynamic textures (DT) in the systems with continuous symmetry is proposed. Such textures take place in various dissipative motions of liquid crystals with participation of different extended objects: topological defects in the order parameter field and suspended particles. The main idea of the approach is to transfer the law of interaction between the extended objects (hedgehogs, disclinations, boojums, colloidal particles, etc.) to the host system by redefining its spatiotemporal scales. I call this procedure the interactive scaling (IS). In a number of experiments with nematics^1-3 a pair of objects behaves itself as two point particles interacting by means of the attractive force F_a=CK(a/r)^m-1, where r is the separation between particle centers, K is the Frank elastic constant, C is a constant, and m>= 1. The dynamics of the objects is purely dissipative with the Stokes-type drag due to the reorientation of the order parameter (director) field in some vicinities of the objects. For the pair's dissipative dynamics in nematics we find the velocity v of reducing the interparticle distance r: v(r)=v_c(a/r)^m-1, with v_c=2CK/lη, where η is the orientational viscosity and l is the drag length. The parameters C, a and l can be estimated theoretically and defined experimentally. The IS hypothesis postulates the time dependence of the director field in the form n (r,; t)= n(x+ɛ v(2|x|)t/2,;y,;z) to yield the DT equation for n(r): (2νɛ^m/ax^m-1)partial_xn=nabla^2 n+(nablan)^2n, where ν=Ca/l is the IS ratio, ɛ=sign(x) and v(2|x|) coincides with the velocity of approaching the pair's particles in the x direction. This equation corresponds to the "one-constant approximation" and the absence of fluid flow. For m=2 (the "Coulombic" force) in the planar case: n=[\\cosΦ,sinΦ,0], we find the disclination solution of the DT equation: Φ=(k/2)C_νint_0^φ\\cos^2νφdφ, where k is an integer, φ is the polar angle and C_ν=surdπΓ(ν+1)/Γ(ν+1/2). ν=0 gives Frank's disclinations. 1. O.D.Lavrentovich and S.S.Rozhkov, JETP Lett. 47, 254 (1988). 2. A.Pargellis, N.Turok and B.Yurke, Phys.Rev.Lett. 67, 1570 (1991). 3. P.Poulin, V.Cabuil and D.A.Weiz, Phys.Rev.Lett. 79, 4862 (1997).

Pairing-induced speedup of nuclear spontaneous fission

NASA Astrophysics Data System (ADS)

Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; Sheikh, J. A.; Baran, A.

2014-12-01

Background: Collective inertia is strongly influenced at the level crossing at which the quantum system changes its microscopic configuration diabatically. Pairing correlations tend to make the large-amplitude nuclear collective motion more adiabatic by reducing the effect of these configuration changes. Competition between pairing and level crossing is thus expected to have a profound impact on spontaneous fission lifetimes. Purpose: To elucidate the role of nucleonic pairing on spontaneous fission, we study the dynamic fission trajectories of 264Fm and 240Pu using the state-of-the-art self-consistent framework. Methods: We employ the superfluid nuclear density functional theory with the Skyrme energy density functional SkM* and a density-dependent pairing interaction. Along with shape variables, proton and neutron pairing correlations are taken as collective coordinates. The collective inertia tensor is calculated within the nonperturbative cranking approximation. The fission paths are obtained by using the least action principle in a four-dimensional collective space of shape and pairing coordinates. Results: Pairing correlations are enhanced along the minimum-action fission path. For the symmetric fission of 264Fm, where the effect of triaxiality on the fission barrier is large, the geometry of the fission pathway in the space of the shape degrees of freedom is weakly impacted by pairing. This is not the case for 240Pu, where pairing fluctuations restore the axial symmetry of the dynamic fission trajectory. Conclusions: The minimum-action fission path is strongly impacted by nucleonic pairing. In some cases, the dynamical coupling between shape and pairing degrees of freedom can lead to a dramatic departure from the static picture. Consequently, in the dynamical description of nuclear fission, particle-particle correlations should be considered on the same footing as those associated with shape degrees of freedom.

Pairing-induced speedup of nuclear spontaneous fission

DOE PAGES

Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; ...

2014-12-22

Collective inertia is strongly influenced at the level crossing at which the quantum system changes its microscopic configuration diabatically. Pairing correlations tend to make the large-amplitude nuclear collective motion more adiabatic by reducing the effect of these configuration changes. Competition between pairing and level crossing is thus expected to have a profound impact on spontaneous fission lifetimes. To elucidate the role of nucleonic pairing on spontaneous fission, we study the dynamic fission trajectories of 264Fm and 240Pu using the state-of-the-art self-consistent framework. We employ the superfluid nuclear density functional theory with the Skyrme energy density functional SkM* and a density-dependentmore » pairing interaction. Along with shape variables, proton and neutron pairing correlations are taken as collective coordinates. The collective inertia tensor is calculated within the nonperturbative cranking approximation. The fission paths are obtained by using the least action principle in a four-dimensional collective space of shape and pairing coordinates. Pairing correlations are enhanced along the minimum-action fission path. For the symmetric fission of 264Fm, where the effect of triaxiality on the fission barrier is large, the geometry of the fission pathway in the space of the shape degrees of freedom is weakly impacted by pairing. This is not the case for 240Pu, where pairing fluctuations restore the axial symmetry of the dynamic fission trajectory. The minimum-action fission path is strongly impacted by nucleonic pairing. In some cases, the dynamical coupling between shape and pairing degrees of freedom can lead to a dramatic departure from the static picture. As a result, in the dynamical description of nuclear fission, particle-particle correlations should be considered on the same footing as those associated with shape degrees of freedom.« less

The short range anion-H interaction is the driving force for crystal formation of ions in water.

PubMed

Alejandre, José; Chapela, Gustavo A; Bresme, Fernando; Hansen, Jean-Pierre

2009-05-07

The crystal formation of NaCl in water is studied by extensive molecular dynamics simulations. Ionic solutions at room temperature and various concentrations are studied using the SPC/E and TIP4P/2005 water models and seven force fields of NaCl. Most force fields of pure NaCl fail to reproduce the experimental density of the crystal, and in solution some favor dissociation at saturated conditions, while others favor crystal formation at low concentration. A new force field of NaCl is proposed, which reproduces the experimental phase diagram in the solid, liquid, and vapor regions. This force field overestimates the solubility of NaCl in water at saturation conditions when used with standard Lorentz-Berthelot combining rules for the ion-water pair potentials. It is shown that precipitation of ions is driven by the short range interaction between Cl-H pairs, a term which is generally missing in the simulation of ionic solutions. The effects of intramolecular flexibility of water on the solubility of NaCl ions are analyzed and is found to be small compared to rigid models. A flexible water model, extending the rigid SPC/E, is proposed, which incorporates Lennard-Jones interactions centered on the hydrogen atoms. This force field gives liquid-vapor coexisting densities and surface tensions in better agreement with experimental data than the rigid SPC/E model. The Cl-H, Na-O, and Cl-O pair distribution functions of the rigid and flexible models agree well with experiment. The predicted concentration dependence of the electric conductivity is in fair agreement with available experimental data.

Li + solvation and kinetics of Li +–BF 4 -/PF 6 - ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

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

Chang, Tsun-Mei; Dang, Liem X.

Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine in this paper the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li + and the dissociation kinetics of ion pairs Li +–[BF 4] and Li +–[PF 6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found that the residence times of EC around Li + ions varied from 60 to 450 ps, depending on themore » correction method used. We found that the relaxation times changed significantly from Li +–[BF 4] to Li +–[PF 6] ion pairs in EC. Finally, our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influences the dissociation kinetics of ion pairing.« less

Li + solvation and kinetics of Li +–BF 4 -/PF 6 - ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

DOE PAGES

Chang, Tsun-Mei; Dang, Liem X.

2017-07-19

Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine in this paper the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li + and the dissociation kinetics of ion pairs Li +–[BF 4] and Li +–[PF 6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found that the residence times of EC around Li + ions varied from 60 to 450 ps, depending on themore » correction method used. We found that the relaxation times changed significantly from Li +–[BF 4] to Li +–[PF 6] ion pairs in EC. Finally, our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influences the dissociation kinetics of ion pairing.« less

Optical Voltage Sensing Using DNA Origami

PubMed Central

2018-01-01

We explore the potential of DNA nanotechnology for developing novel optical voltage sensing nanodevices that convert a local change of electric potential into optical signals. As a proof-of-concept of the sensing mechanism, we assembled voltage responsive DNA origami structures labeled with a single pair of FRET dyes. The DNA structures were reversibly immobilized on a nanocapillary tip and underwent controlled structural changes upon application of an electric field. The applied field was monitored through a change in FRET efficiency. By exchanging the position of a single dye, we could tune the voltage sensitivity of our DNA origami structure, demonstrating the flexibility and versatility of our approach. The experimental studies were complemented by coarse-grained simulations that characterized voltage-dependent elastic deformation of the DNA nanostructures and the associated change in the distance between the FRET pair. Our work opens a novel pathway for determining the mechanical properties of DNA origami structures and highlights potential applications of dynamic DNA nanostructures as voltage sensors. PMID:29430924

Influence of anisotropic dipolar interaction on the spin dynamics of Ni80Fe20 nanodot arrays arranged in honeycomb and octagonal lattices

NASA Astrophysics Data System (ADS)

Mondal, Sucheta; Barman, Saswati; Choudhury, Samiran; Otani, Yoshichika; Barman, Anjan

2018-07-01

Ultrafast spin dynamics in ferromagnetic nanodot arrays with dot diameter 100 nm and thickness 20 nm arranged in honeycomb and octagonal lattice symmetries are studied to explore the tunability of the collective magnetization dynamics. By varying the inter-dot separation between 30 nm and 300 nm drastic variation in the precessional dynamics from strongly collective to completely isolated regime has been observed by using all-optical time-resolved magneto-optical Kerr microscope. Micromagnetic simulation is exploited to gain insights about the resonant mode profiles and magnetic coupling between the nanodots. A significant spectral and spatial variation in the resonant mode with increasing dipolar interaction is demonstrated with increasing inter-dot separation. The spins driven by effective field inside single nanodots are prone to precess independently, generating two self-standing centre and edge modes in the array that are influenced by the relative orientation between the inter-dot coupling direction and bias magnetic field. The anisotropic behavior of dipolar field is rigorously investigated here. Splitting of the centre mode in case of octagonal lattice is experimentally observed here as a consequence of the anisotropic dipolar field between the nanodot pairs coupled horizontally and vertically, which is not found in the honeycomb lattice. In addition, proper understanding of the modification of dynamic mode profile by neighboring dipolar interaction built up here, is imperative for further control of the dynamic dipolar interaction and the corresponding collective excitation in magnonic crystals. The usage of nanodot lattices with complex basis structures can be advantageous for the designing of high density magnetic recording media, spin-wave filter and logic devices.

Continuous day-time time series of E-region equatorial electric fields derived from ground magnetic observatory data

NASA Astrophysics Data System (ADS)

Alken, P.; Chulliat, A.; Maus, S.

2012-12-01

The day-time eastward equatorial electric field (EEF) in the ionospheric E-region plays an important role in equatorial ionospheric dynamics. It is responsible for driving the equatorial electrojet (EEJ) current system, equatorial vertical ion drifts, and the equatorial ionization anomaly (EIA). Due to its importance, there is much interest in accurately measuring and modeling the EEF. However, there are limited sources of direct EEF measurements with full temporal and spatial coverage of the equatorial ionosphere. In this work, we propose a method of estimating a continuous day-time time series of the EEF at any longitude, provided there is a pair of ground magnetic observatories in the region which can accurately track changes in the strength of the EEJ. First, we derive a climatological unit latitudinal current profile from direct overflights of the CHAMP satellite and use delta H measurements from the ground observatory pair to determine the magnitude of the current. The time series of current profiles is then inverted for the EEF by solving the governing electrodynamic equations. While this method has previously been applied and validated in the Peruvian sector, in this work we demonstrate the method using a pair of magnetometers in Africa (Samogossoni, SAM, 0.18 degrees magnetic latitude and Tamanrasset, TAM, 11.5 degrees magnetic latitude) and validate the resulting EEF values against the CINDI ion velocity meter (IVM) instrument on the C/NOFS satellite. We find a very good 80% correlation with C/NOFS IVM measurements and a root-mean-square difference of 9 m/s in vertical drift velocity. This technique can be extended to any pair of ground observatories which can capture the day-time strength of the EEJ. We plan to apply this work to more observatory pairs around the globe and distribute real-time equatorial electric field values to the community.

Pair Cascades and Deathlines in Magnetic Fields with Offset Polar Caps

NASA Technical Reports Server (NTRS)

Harding, Alice K.; Muslimov, Alex G.

2012-01-01

We present results of electron-positron pair cascade simulations in a dipole magnetic field whose polar cap is offset from the dipole axis. In such a field geometry, the polar cap is displaced a small fraction of the neutron star radius from the star symmetry axis and the field line radius of curvature is modified. Using the modified parallel electric field near the offset polar cap, we simulate pair cascades to determine the pair deathlines and pair multiplicities as a function of the offset. We find that the pair multiplicity can change dr;unatically with a modest offset, with a significant increase on one side of the polar cap. Lower pair deathlines allow a larger fraction of the pulsar population, that include old and millisecond pulsars, to produce cascades with high multiplicity. The results have some important implications for pulsar particle production, high-energy emission and cosmic-ray contribution.

The role of local repulsion in superconductivity in the Hubbard-Holstein model

NASA Astrophysics Data System (ADS)

Lin, Chungwei; Wang, Bingnan; Teo, Koon Hoo

2017-01-01

We examine the superconducting solution in the Hubbard-Holstein model using Dynamical Mean Field Theory. The Holstein term introduces the site-independent Boson fields coupling to local electron density, and has two competing influences on superconductivity: The Boson field mediates the effective electron-electron attraction, which is essential for the S-wave electron pairing; the same coupling to the Boson fields also induces the polaron effect, which makes the system less metallic and thus suppresses superconductivity. The Hubbard term introduces an energy penalty U when two electrons occupy the same site, which is expected to suppress superconductivity. By solving the Hubbard-Holstein model using Dynamical Mean Field theory, we find that the Hubbard U can be beneficial to superconductivity under some circumstances. In particular, we demonstrate that when the Boson energy Ω is small, a weak local repulsion actually stabilizesthe S-wave superconducting state. This behavior can be understood as an interplay between superconductivity, the polaron effect, and the on-site repulsion: As the polaron effect is strong and suppresses superconductivity in the small Ω regime, the weak on-site repulsion reduces the polaron effect and effectively enhances superconductivity. Our calculation elucidates the role of local repulsion in the conventional S-wave superconductors.

The dynamics of perception and action.

PubMed

Warren, William H

2006-04-01

How might one account for the organization in behavior without attributing it to an internal control structure? The present article develops a theoretical framework called behavioral dynamics that integrates an information-based approach to perception with a dynamical systems approach to action. For a given task, the agent and its environment are treated as a pair of dynamical systems that are coupled mechanically and informationally. Their interactions give rise to the behavioral dynamics, a vector field with attractors that correspond to stable task solutions, repellers that correspond to avoided states, and bifurcations that correspond to behavioral transitions. The framework is used to develop theories of several tasks in which a human agent interacts with the physical environment, including bouncing a ball on a racquet, balancing an object, braking a vehicle, and guiding locomotion. Stable, adaptive behavior emerges from the dynamics of the interaction between a structured environment and an agent with simple control laws, under physical and informational constraints. ((c) 2006 APA, all rights reserved).

Shortcuts to adiabaticity. Suppression of pair production in driven Dirac dynamics

DOE PAGES

Deffner, Sebastian

2015-12-21

By achieving effectively adiabatic dynamics in finite time, we have found that it is our ubiquitous goal in virtually all areas of modern physics. So-called shortcuts to adiabaticity refer to a set of methods and techniques that allow us to produce in a short time the same final state that would result from an adiabatic, infinitely slow process. In this paper we generalize one of these methods—the fast-forward technique—to driven Dirac dynamics. We find that our main result shortcuts to adiabaticity for the (1+1)-dimensional Dirac equation are facilitated by a combination of both scalar and pseudoscalar potentials. Our findings aremore » illustrated for two analytically solvable examples, namely charged particles driven in spatially homogeneous and linear vector fields.« less

NON-POTENTIAL FIELDS IN THE QUIET SUN NETWORK: EXTREME-ULTRAVIOLET AND MAGNETIC FOOTPOINT OBSERVATIONS

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

Chesny, D. L.; Oluseyi, H. M.; Orange, N. B.

The quiet Sun (QS) magnetic network is known to contain dynamics which are indicative of non-potential fields. Non-potential magnetic fields forming ''S-shaped'' loop arcades can lead to the breakdown of static activity and have only been observed in high temperature X-ray coronal structures—some of which show eruptive behavior. Thus, analysis of this type of atmospheric structuring has been restricted to large-scale coronal fields. Here we provide the first identification of non-potential loop arcades exclusive to the QS supergranulation network. High-resolution Atmospheric Imaging Assembly data from the Solar Dynamics Observatory have allowed for the first observations of fine-scale ''S-shaped'' loop arcadesmore » spanning the network. We have investigated the magnetic footpoint flux evolution of these arcades from Heliospheric and Magnetic Imager data and find evidence of evolving footpoint flux imbalances accompanying the formation of these non-potential fields. The existence of such non-potentiality confirms that magnetic field dynamics leading to the build up of helicity exist at small scales. QS non-potentiality also suggests a self-similar formation process between the QS network and high temperature corona and the existence of self-organized criticality (SOC) in the form of loop-pair reconnection and helicity dissipation. We argue that this type of behavior could lead to eruptive forms of SOC as seen in active region (AR) and X-ray sigmoids if sufficient free magnetic energy is available. QS magnetic network dynamics may be considered as a coronal proxy at supergranular scales, and events confined to the network can even mimic those in coronal ARs.« less

Comoving Stars in Gaia DR1: An Abundance of Very Wide Separation Comoving Pairs

NASA Astrophysics Data System (ADS)

Oh, Semyeong; Price-Whelan, Adrian M.; Hogg, David W.; Morton, Timothy D.; Spergel, David N.

2017-06-01

The primary sample of the Gaia Data Release 1 is the Tycho-Gaia Astrometric Solution (TGAS): ≈2 million Tycho-2 sources with improved parallaxes and proper motions relative to the initial catalog. This increased astrometric precision presents an opportunity to find new binary stars and moving groups. We search for high-confidence comoving pairs of stars in TGAS by identifying pairs of stars consistent with having the same 3D velocity using a marginalized likelihood ratio test to discriminate candidate comoving pairs from the field population. Although we perform some visualizations using (bias-corrected) inverse parallax as a point estimate of distance, the likelihood ratio is computed with a probabilistic model that includes the covariances of parallax and proper motions and marginalizes the (unknown) true distances and 3D velocities of the stars. We find 13,085 comoving star pairs among 10,606 unique stars with separations as large as 10 pc (our search limit). Some of these pairs form larger groups through mutual comoving neighbors: many of these pair networks correspond to known open clusters and OB associations, but we also report the discovery of several new comoving groups. Most surprisingly, we find a large number of very wide (> 1 pc) separation comoving star pairs, the number of which increases with increasing separation and cannot be explained purely by false-positive contamination. Our key result is a catalog of high-confidence comoving pairs of stars in TGAS. We discuss the utility of this catalog for making dynamical inferences about the Galaxy, testing stellar atmosphere models, and validating chemical abundance measurements.

Non-Maxwellian and magnetic field effects in complex plasma wakes★

NASA Astrophysics Data System (ADS)

Ludwig, Patrick; Jung, Hendrik; Kählert, Hanno; Joost, Jan-Philip; Greiner, Franko; Moldabekov, Zhandos; Carstensen, Jan; Sundar, Sita; Bonitz, Michael; Piel, Alexander

2018-05-01

In a streaming plasma, negatively charged dust particles create complex charge distributions on the downstream side of the particle, which are responsible for attractive forces between the like-charged particles. This wake phenomenon is studied by means of refined linear response theory and molecular dynamics simulations as well as in experiments. Particular attention is paid to non-Maxwellian velocity distributions that are found in the plasma sheath and to situations with strong magnetic fields, which are becoming increasingly important. Non-Maxwellian distributions and strong magnetic fields result in a substantial damping of the oscillatory wake potential. The interaction force in particle pairs is explored with the phase-resolved resonance method, which demonstrates the non-reciprocity of the interparticle forces in unmagnetized and magnetized systems.

Boson mapping techniques applied to constant gauge fields in QCD

NASA Technical Reports Server (NTRS)

Hess, Peter Otto; Lopez, J. C.

1995-01-01

Pairs of coordinates and derivatives of the constant gluon modes are mapped to new gluon-pair fields and their derivatives. Applying this mapping to the Hamiltonian of constant gluon fields results for large coupling constants into an effective Hamiltonian which separates into one describing a scalar field and another one for a field with spin two. The ground state is dominated by pairs of gluons coupled to color and spin zero with slight admixtures of color zero and spin two pairs. As color group we used SU(2).

Simultaneous parametric generation and up-conversion of entangled optical images

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

Saygin, M. Yu., E-mail: mihasyu@gmail.com; Chirkin, A. S., E-mail: aschirkin@rambler.r

A quantum theory of parametric amplification and frequency conversion of an optical image in coupled nonlinear optical processes that include one parametric amplification process at high-frequency pumping and two up-conversion processes in the same pump field is developed. The field momentum operator that takes into account the diffraction and group velocities of the waves is used to derive the quantum equations related to the spatial dynamics of the images during the interaction. An optical scheme for the amplification and conversion of a close image is considered. The mean photon number density and signal-to-noise ratio are calculated in the fixed-pump-field approximationmore » for images at various frequencies. It has been established that the signal-to-noise ratio decreases with increasing interaction length in the amplified image and increases in the images at the generated frequencies, tending to asymptotic values for all interacting waves. The variance of the difference of the numbers of photons is calculated for various pairs of frequencies. The quantum entanglement of the optical images formed in a high-frequency pump field is shown to be converted to higher frequencies during the generation of sum frequencies. Thus, two pairs of entangled optical images are produced in the process considered.« less

Features of the Paired Soliton Interactions Within the Framework of the Gardner Equation

NASA Astrophysics Data System (ADS)

Shurgalina, E. G.

2018-02-01

We study the dynamics of the two-soliton interaction within the framework of a completely integrable model, namely, the Gardner equation with negative cubic nonlinearity, which admits the existence of a limiting soliton. The features of the soliton interaction with participation of a thick soliton are demonstrated. Special attention is paid to the nonlinear-interaction influence on the wave-field moments, which determine the skewness and the kurtosis in the theory of turbulence.

Energetics and kinetics of primary charge separation in bacterial photosynthesis.

PubMed

LeBard, David N; Kapko, Vitaliy; Matyushov, Dmitry V

2008-08-21

We report the results of molecular dynamics (MD) simulations and formal modeling of the free-energy surfaces and reaction rates of primary charge separation in the reaction center of Rhodobacter sphaeroides. Two simulation protocols were used to produce MD trajectories. Standard force-field potentials were employed in the first protocol. In the second protocol, the special pair was made polarizable to reproduce a high polarizability of its photoexcited state observed by Stark spectroscopy. The charge distribution between covalent and charge-transfer states of the special pair was dynamically adjusted during the simulation run. We found from both protocols that the breadth of electrostatic fluctuations of the protein/water environment far exceeds previous estimates, resulting in about 1.6 eV reorganization energy of electron transfer in the first protocol and 2.5 eV in the second protocol. Most of these electrostatic fluctuations become dynamically frozen on the time scale of primary charge separation, resulting in much smaller solvation contributions to the activation barrier. While water dominates solvation thermodynamics on long observation times, protein emerges as the major thermal bath coupled to electron transfer on the picosecond time of the reaction. Marcus parabolas were obtained for the free-energy surfaces of electron transfer by using the first protocol, while a highly asymmetric surface was obtained in the second protocol. A nonergodic formulation of the diffusion-reaction electron-transfer kinetics has allowed us to reproduce the experimental results for both the temperature dependence of the rate and the nonexponential decay of the population of the photoexcited special pair.

Phonon dispersion relation of Mg-Cu-Gd bulk metallic glasses

NASA Astrophysics Data System (ADS)

Suthar, P. H.

2016-05-01

Collective dynamics and elastic constants of bulk metallic glasses Mg65Cu25Gd10 and Mg60Cu25Gd15 are computed using the Hubbard -Beeby approach and our well recognized model potential. The important ingredients in the present study are the pair potential and local field correction functions (LFCF). The local field correction functions due to Hartree (H), Farid et al (F) and Sarkar Sen et al (S) are employed to investigation the influence of the screening effects on the longitudinal and traversed of phonon modes of glassy system. The results for the elastic constants are found to be in good agreement with experimental data.

A Review of Digital Image Correlation Applied to Structura Dynamics

NASA Astrophysics Data System (ADS)

Niezrecki, Christopher; Avitabile, Peter; Warren, Christopher; Pingle, Pawan; Helfrick, Mark

2010-05-01

A significant amount of interest exists in performing non-contacting, full-field surface velocity measurement. For many years traditional non-contacting surface velocity measurements have been made by using scanning Doppler laser vibrometry, shearography, pulsed laser interferometry, pulsed holography, or an electronic speckle pattern interferometer (ESPI). Three dimensional (3D) digital image correlation (DIC) methods utilize the alignment of a stereo pair of images to obtain full-field geometry data, in three dimensions. Information about the change in geometry of an object over time can be found by comparing a sequence of images and virtual strain gages (or position sensors) can be created over the entire visible surface of the object of interest. Digital imaging techniques were first developed in the 1980s but the technology has only recently been exploited in industry and research due to the advances of digital cameras and personal computers. The use of DIC for structural dynamic measurement has only very recently been investigated. Within this paper, the advantages and limits of using DIC for dynamic measurement are reviewed. Several examples of using DIC for dynamic measurement are presented on several vibrating and rotating structures.

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications.

PubMed

Hirshberg, Barak; Sagiv, Lior; Gerber, R Benny

2017-03-14

Algorithms for quantum molecular dynamics simulations that directly use ab initio methods have many potential applications. In this article, the ab initio classical separable potentials (AICSP) method is proposed as the basis for approximate algorithms of this type. The AICSP method assumes separability of the total time-dependent wave function of the nuclei and employs mean-field potentials that govern the dynamics of each degree of freedom. In the proposed approach, the mean-field potentials are determined by classical ab initio molecular dynamics simulations. The nuclear wave function can thus be propagated in time using the effective potentials generated "on the fly". As a test of the method for realistic systems, calculations of the stationary anharmonic frequencies of hydrogen stretching modes were carried out for several polyatomic systems, including three amino acids and the guanine-cytosine pair of nucleobases. Good agreement with experiments was found. The method scales very favorably with the number of vibrational modes and should be applicable for very large molecules, e.g., peptides. The method should also be applicable for properties such as vibrational line widths and line shapes. Work in these directions is underway.

Individual Differences in Dynamic Measures of Verbal Learning Abilities in Young Twin Pairs and Their Older Siblings

ERIC Educational Resources Information Center

van Soelen, Inge L. C.; van den Berg, Stephanie M.; Dekker, Peter H.; van Leeuwen, Marieke; Peper, Jiska S.; Hulshoff Pol, Hilleke E.; Boomsma, Dorret I.

2009-01-01

We explored the genetic background of individual differences in dynamic measures of verbal learning ability in children, using a Dutch version of the Auditory Verbal Learning Test (AVLT). Nine-year-old twin pairs (N = 112 pairs) were recruited from the Netherlands Twin Register. When possible, an older sibling between 10 and 14 years old…

Structure and dynamics of acetate anion-based ionic liquids from molecular dynamics study

NASA Astrophysics Data System (ADS)

Chandran, Aneesh; Prakash, Karthigeyan; Senapati, Sanjib

2010-08-01

Acetate anion-based ionic liquids (ILs) have found wide range of applications. The microstructure and dynamics of this IL family have not been clearly understood yet. We report molecular dynamics simulation results of three acetate anion-based ionic liquids that encompass the most common IL cations. Simulations are performed based on a set of proposed force field parameters for IL acetate anion which can be combined with existing parameters for IL cations to simulate large variety of ILs. The computed liquid density and IR spectral data for [BMIM][Ac] are found to match very well with available experimental results. The strong amino-group-associated interactions in [TMG][Ac] are seen to bring about higher cohesive energy density, stronger ion packing, and more restricted translational and rotational mobilities of the constituent ions. The IL anions are found to track the cation movements in all systems, implying that ions in ILs travel in pairs or clusters.

Observation of sea-ice dynamics using synthetic aperture radar images: Automated analysis

NASA Technical Reports Server (NTRS)

Vesecky, John F.; Samadani, Ramin; Smith, Martha P.; Daida, Jason M.; Bracewell, Ronald N.

1988-01-01

The European Space Agency's ERS-1 satellite, as well as others planned to follow, is expected to carry synthetic-aperture radars (SARs) over the polar regions beginning in 1989. A key component in utilization of these SAR data is an automated scheme for extracting the sea-ice velocity field from a time sequence of SAR images of the same geographical region. Two techniques for automated sea-ice tracking, image pyramid area correlation (hierarchical correlation) and feature tracking, are described. Each technique is applied to a pair of Seasat SAR sea-ice images. The results compare well with each other and with manually tracked estimates of the ice velocity. The advantages and disadvantages of these automated methods are pointed out. Using these ice velocity field estimates it is possible to construct one sea-ice image from the other member of the pair. Comparing the reconstructed image with the observed image, errors in the estimated velocity field can be recognized and a useful probable error display created automatically to accompany ice velocity estimates. It is suggested that this error display may be useful in segmenting the sea ice observed into regions that move as rigid plates of significant ice velocity shear and distortion.

Characterization of the IMF By-dependent field-aligned currents in the cleft region based on DE 2 observations

NASA Technical Reports Server (NTRS)

Taguchi, S.; Sugiura, M.; Winningham, J. D.; Slavin, J. A.

1993-01-01

The magnetic field and plasma data from 47 passes of DE-2 are used to study the IMF By-dependent distribution of field-aligned currents in the cleft region. It is proposed that the low-latitude cleft current (LCC) region is not an extension of the region 1 or region 2 current system and that a pair of LCCs and high-latitude cleft currents (HCCs) constitutes the cleft field-aligned current regime. The proposed pair of cleft field-aligned currents is explained with a qualitative model in which this pair of currents is generated on open field lines that have just been reconnected on the dayside magnetopause. The electric fields are transmitted along the field lines to the ionosphere, creating a poleward electric field and a pair of field-aligned currents when By is positive; the pair of field-aligned currents consists of a downward current at lower latitudes and an upward current at higher latitudes. In the By negative case, the model explains the reversal of the field-aligned current direction in the LCC and HCC regions.

Thermodynamics and Kinetics of Na+/K+-Formate Ion Pairs Association in Polarizable Water: A Molecular Dynamics Study

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

Nguyen, Phuong T.; Nguyen, Van T.; Annapureddy, Harsha V.

2012-12-03

To elevate our understanding of ion specific activity in biological systems, the potential of mean force approach was utilized to study solvent effects on interactions between two alkali cations (Na+ and K+) with a formate anion in water. A very complex free energy landscape was observed, much more so than alkali-halide ion pairs. Furthermore, stronger binding between the Na+-formate pair was found in comparison to the K+-formate pair in water, a finding that agrees with experimental and theoretical studies of these systems. The kinetics of ion-pair interconversions were studied using transition rate theory, along with a variety of theoretical approachesmore » such as the Kramers and Grote Hynes theories. These rate results were used to predict solvent effects on dynamical features of contact ion-pair association, in which faster dynamics were found for K+-formate pairs than for Na+-formate pairs. This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory is a multiprogram national laboratory operated for DOE by Battelle.« less

Resting state networks in empirical and simulated dynamic functional connectivity.

PubMed

Glomb, Katharina; Ponce-Alvarez, Adrián; Gilson, Matthieu; Ritter, Petra; Deco, Gustavo

2017-10-01

It is well-established that patterns of functional connectivity (FC) - measures of correlated activity between pairs of voxels or regions observed in the human brain using neuroimaging - are robustly expressed in spontaneous activity during rest. These patterns are not static, but exhibit complex spatio-temporal dynamics. Over the last years, a multitude of methods have been proposed to reveal these dynamics on the level of the whole brain. One finding is that the brain transitions through different FC configurations over time, and substantial effort has been put into characterizing these configurations. However, the dynamics governing these transitions are more elusive, specifically, the contribution of stationary vs. non-stationary dynamics is an active field of inquiry. In this study, we use a whole-brain approach, considering FC dynamics between 66 ROIs covering the entire cortex. We combine an innovative dimensionality reduction technique, tensor decomposition, with a mean field model which possesses stationary dynamics. It has been shown to explain resting state FC averaged over time and multiple subjects, however, this average FC summarizes the spatial distribution of correlations while hiding their temporal dynamics. First, we apply tensor decomposition to resting state scans from 24 healthy controls in order to characterize spatio-temporal dynamics present in the data. We simultaneously utilize temporal and spatial information by creating tensors that are subsequently decomposed into sets of brain regions ("communities") that share similar temporal dynamics, and their associated time courses. The tensors contain pairwise FC computed inside of overlapping sliding windows. Communities are discovered by clustering features pooled from all subjects, thereby ensuring that they generalize. We find that, on the group level, the data give rise to four distinct communities that resemble known resting state networks (RSNs): default mode network, visual network, control networks, and somatomotor network. Second, we simulate data with our stationary mean field model whose nodes are connected according to results from DTI and fiber tracking. In this model, all spatio-temporal structure is due to noisy fluctuations around the average FC. We analyze the simulated data in the same way as the empirical data in order to determine whether stationary dynamics can explain the emergence of distinct FC patterns (RSNs) which have their own time courses. We find that this is the case for all four networks using the spatio-temporal information revealed by tensor decomposition if nodes in the simulation are connected according to model-based effective connectivity. Furthermore, we find that these results require only a small part of the FC values, namely the highest values that occur across time and ROI pair. Our findings show that stationary dynamics can account for the emergence of RSNs. We provide an innovative method that does not make strong assumptions about the underlying data and is generally applicable to resting state or task data from different subject populations. Copyright © 2017 Elsevier Inc. All rights reserved.

Molecular dynamics of the water liquid-vapor interface

NASA Technical Reports Server (NTRS)

Wilson, M. A.; Pohorille, A.; Pratt, L. R.; MacElroy, R. D. (Principal Investigator)

1987-01-01

The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.

Polynomial algorithms for the Maximal Pairing Problem: efficient phylogenetic targeting on arbitrary trees

PubMed Central

2010-01-01

Background The Maximal Pairing Problem (MPP) is the prototype of a class of combinatorial optimization problems that are of considerable interest in bioinformatics: Given an arbitrary phylogenetic tree T and weights ωxy for the paths between any two pairs of leaves (x, y), what is the collection of edge-disjoint paths between pairs of leaves that maximizes the total weight? Special cases of the MPP for binary trees and equal weights have been described previously; algorithms to solve the general MPP are still missing, however. Results We describe a relatively simple dynamic programming algorithm for the special case of binary trees. We then show that the general case of multifurcating trees can be treated by interleaving solutions to certain auxiliary Maximum Weighted Matching problems with an extension of this dynamic programming approach, resulting in an overall polynomial-time solution of complexity (n4 log n) w.r.t. the number n of leaves. The source code of a C implementation can be obtained under the GNU Public License from http://www.bioinf.uni-leipzig.de/Software/Targeting. For binary trees, we furthermore discuss several constrained variants of the MPP as well as a partition function approach to the probabilistic version of the MPP. Conclusions The algorithms introduced here make it possible to solve the MPP also for large trees with high-degree vertices. This has practical relevance in the field of comparative phylogenetics and, for example, in the context of phylogenetic targeting, i.e., data collection with resource limitations. PMID:20525185

Rate theory of solvent exchange and kinetics of Li(+) - BF4 (-)/PF6 (-) ion pairs in acetonitrile.

PubMed

Dang, Liem X; Chang, Tsun-Mei

2016-09-07

In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li(+) and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li(+) in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li(+)-[BF4] and Li(+)-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li(+). We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li(+)-[BF4] and Li(+)-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

Rate theory of solvent exchange and kinetics of Li+ - BF4-/PF6- ion pairs in acetonitrile

NASA Astrophysics Data System (ADS)

Dang, Liem X.; Chang, Tsun-Mei

2016-09-01

In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li+ and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li+ in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li+-[BF4] and Li+-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li+. We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li+-[BF4] and Li+-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

NASA Astrophysics Data System (ADS)

Sato, Shunsuke A.; Kelly, Aaron; Rubio, Angel

2018-04-01

We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.

Novel Role of Superfluidity in Low-Energy Nuclear Reactions.

PubMed

Magierski, Piotr; Sekizawa, Kazuyuki; Wlazłowski, Gabriel

2017-07-28

We demonstrate, within symmetry unrestricted time-dependent density functional theory, the existence of new effects in low-energy nuclear reactions which originate from superfluidity. The dynamics of the pairing field induces solitonic excitations in the colliding nuclear systems, leading to qualitative changes in the reaction dynamics. The solitonic excitation prevents collective energy dissipation and effectively suppresses the fusion cross section. We demonstrate how the variations of the total kinetic energy of the fragments can be traced back to the energy stored in the superfluid junction of colliding nuclei. Both contact time and scattering angle in noncentral collisions are significantly affected. The modification of the fusion cross section and possibilities for its experimental detection are discussed.

Packing of poly(tetrafluoroethylene) in the liquid state: Molecular dynamics simulation and theory

NASA Astrophysics Data System (ADS)

Tsige, Mesfin; Curro, John G.; Grest, Gary S.

2008-12-01

Molecular dynamics simulations and polymer reference interaction site model theory calculations were carried out on the C48F98 oligomer of poly(tetrafluoroethylene) (PTFE) at 500 and 600 K. The exp-6 force field of Borodin, Smith, and Bedrov, was used in both the simulation and theory. The agreement between theory and simulation was equivalent to earlier studies on polyolefin melts. The intermolecular pair correlation functions of PTFE were shifted to larger distances relative to polyethylene (PE) due to the difference in the van der Waals radii of F and H atoms. A similar shift to lower wave vectors was found in the structure factor of PTFE relative to PE.

Spatially structured superinfection and the evolution of disease virulence.

PubMed

Caraco, Thomas; Glavanakov, Stephan; Li, Shengua; Maniatty, William; Szymanski, Boleslaw K

2006-06-01

When pathogen strains differing in virulence compete for hosts, spatial structuring of disease transmission can govern both evolved levels of virulence and patterns in strain coexistence. We develop a spatially detailed model of superinfection, a form of contest competition between pathogen strains; the probability of superinfection depends explicitly on the difference in levels of virulence. We apply methods of adaptive dynamics to address the interplay of spatial dynamics and evolution. The mean-field approximation predicts evolution to criticality; any small increase in virulence capable of dynamical persistence is favored. Both pair approximation and simulation of the detailed model indicate that spatial structure constrains disease virulence. Increased spatial clustering reduces the maximal virulence capable of single-strain persistence and, more importantly, reduces the convergent-stable virulence level under strain competition. The spatially detailed model predicts that increasing the probability of superinfection, for given difference in virulence, increases the likelihood of between-strain coexistence. When strains differing in virulence can coexist ecologically, our results may suggest policies for managing diseases with localized transmission. Comparing equilibrium densities from the pair approximation, we find that introducing a more virulent strain into a host population infected by a less virulent strain can sometimes reduce total host mortality and increase global host density.

Dynamic Gas Flow Effects on the ESD of Aerospace Vehicle Surfaces

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Kapat, Jayanta; Ahmed, Kareem; Cox, Rachel E.; Wilson, Jennifer G.; Calle, Luz M.; Mulligan, Jaysen

2016-01-01

The purpose of this work is to develop a dynamic version of Paschen's Law that takes into account the flow of ambient gas past aerospace vehicle surfaces. However, the classic Paschen's Law does not take into account the flow of gas of an aerospace vehicle, whose surfaces may be triboelectrically charged by dust or ice crystal impingement, traversing the atmosphere. The basic hypothesis of this work is that the number of electron-ion pairs created per unit distance by the electric field between the electrodes is mitigated by the electron-ion pairs removed per unit distance by the flow of gas. The revised Paschen equation must be a function of the mean velocity, v(sub xm), of the ambient gas and reduces to the classical version of Paschen's law when the gas mean velocity, v(sub xm) = 0. New formulations of Paschen's Law, taking into account Mach number and dynamic pressure, derived by the authors, will be discussed. These equations will be evaluated by wind tunnel experimentation later this year. Based on the results of this work, it is hoped that the safety of aerospace vehicles will be enhanced with a redefinition of electrostatic launch commit criteria. It is also possible that new products, such as new anti-static coatings, may be formulated from this data.

A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids.

PubMed

Meng, Zhenyu; Kubar, Tomas; Mu, Yuguang; Shao, Fangwei

2018-05-08

Charge transport (CT) through biomolecules is of high significance in the research fields of biology, nanotechnology, and molecular devices. Inspired by our previous work that showed the binding of ionic liquid (IL) facilitated charge transport in duplex DNA, in silico simulation is a useful means to understand the microscopic mechanism of the facilitation phenomenon. Here molecular dynamics simulations (MD) of duplex DNA in water and hydrated ionic liquids were employed to explore the helical parameters. Principal component analysis was further applied to capture the subtle conformational changes of helical DNA upon different environmental impacts. Sequentially, CT rates were calculated by a QM/MM simulation of the flickering resonance model based upon MD trajectories. Herein, MD simulation illustrated that the binding of ionic liquids can restrain dynamic conformation and lower the on-site energy of the DNA base. Confined movement among the adjacent base pairs was highly related to the increase of electronic coupling among base pairs, which may lead DNA to a CT facilitated state. Sequentially combining MD and QM/MM analysis, the rational correlations among the binding modes, the conformational changes, and CT rates illustrated the facilitation effects from hydrated IL on DNA CT and supported a conformational-gating mechanism.

Variational Monte Carlo study of pentaquark states

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

Mark W. Paris

2005-07-01

Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and pair-correlated five-quark wave function is obtained for the assumed non-relativistic Hamiltonian which has spin, isospin, and color dependent pair interactions and many-body confining terms which are fixed by the non-exotic spectra. Gauge field dynamics are modeled via flux tube exchange factors. The energy determined for the ground states with J=1/2 and negative (positive) parity is 2.22 GeV (2.50 GeV). A lower energy negative parity state is consistent with recent latticemore » results. The short-range structure of the state is analyzed via its diquark content.« less

Developing Aesthetically Compelling Visualizations for Documenting and Communicating Alaskan Glacier and Landscape Change

NASA Astrophysics Data System (ADS)

Molnia, B. F.

2016-12-01

For 50 years I have investigated glacier dynamics and attempted to convey this information to others. Since 2000, my focus has been on capturing and documenting decadal and century-scale Alaskan glacier and landscape change using precision repeat photography and on broadly communicate these results through simple, aesthetically compelling, unambiguous visualizations. As a young geologist, I spent the summer of 1968 on the Juneau Icefield, photographing its surface features and margins. Since then, I have taken 150,000 photographs of Alaskan glaciers and collected 5,000 historical Alaskan photographs taken by other, the earliest dating back to 1883. This database and my passion for photographing glaciers became the basis for an on-going investigation aimed at visually documenting glacier and landscapes change at more than 200 previously photographed Alaskan locations in Glacier Bay and Kenai Fjords National Parks, Prince William Sound, and the Coast Mountains. Repeat photography is a technique in which a historical and a modern photograph, both having similar fields of view, are compared and contrasted to quantitatively and qualitatively determine their similarities and differences. In precision repeat photography, both photographs have the same field of view, ideally being photographed from the identical location. Since 2000, I have conducted nearly 20 field campaigns to systematically revisit and re-photograph more than 225 fields of view previously captured in the historical photographs. As aesthetics are important in successfully communicating what has changed, substantial time and effort is invested in capturing new, comparable, generally cloud free photographs at each revisited site. The resulting modern images are then paired with similar field-of-view historical images to produce compelling, aesthetic photo pairs which depict long-term glacier, landscape, and ecosystem changes. As a few sites have multiple historical images, photo triplets or quadruplets are sometimes possible. Several approaches have been tried to produce aesthetic compelling visualization. These have included sliders, dissolves, adjacent pairs, a website, and DVDs. Providing high resolution pairs to users and letting them adapt the images to their individual needs has also been very successful.

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

Dang, Liem X.; Chang, Tsun-Mei

In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li +(aq) and the kinetics of ion pairings in lithium-ion batteries (LIB). We report one of the first computer simulations of the exchange dynamics around hydrated Li + in acetonitrile (ACN), which is common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li +-[BF 4] and Li +-[PF 6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells aroundmore » Li +(aq). We calculate exchange rates using transition state theory and weighted them with transmission coefficients determined by the reactive flux and Impey, Madden, and McDonald approaches and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li +-[BF 4] and Li +-[PF 6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.« less

Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics

PubMed Central

Baumketner, Andrij

2009-01-01

The performance of reaction-field methods to treat electrostatic interactions is tested in simulations of ions solvated in water. The potential of mean force between sodium chloride pair of ions and between side chains of lysine and aspartate are computed using umbrella sampling and molecular dynamics simulations. It is found that in comparison with lattice sum calculations, the charge-group-based approaches to reaction-field treatments produce a large error in the association energy of the ions that exhibits strong systematic dependence on the size of the simulation box. The atom-based implementation of the reaction field is seen to (i) improve the overall quality of the potential of mean force and (ii) remove the dependence on the size of the simulation box. It is suggested that the atom-based truncation be used in reaction-field simulations of mixed media. PMID:19292522

Electrodynamic parameters in the nighttime sector during auroral substorms

NASA Technical Reports Server (NTRS)

Fujii, R.; Hoffman, R. A.; Anderson, P. C.; Craven, J. D.; Sugiura, M.; Frank, L. A.; Maynard, N. C.

1994-01-01

The characteristics of the large-scale electrodynamic parameters, field-aligned currents (FACs), electric fields, and electron precipitation, which are associated with auroral substorm events in the nighttime sector, have been obtained through a unique analysis which places the ionospheric measurements of these parameters into the context of a generic substorm determined from global auroral images. A generic bulge-type auroral emission region has been deduced from auroral images taken by the Dynamics Explorer 1 (DE 1) satellite during a number of isolated substorms, and the form has been divided into six sectors, based on the peculiar emission characteristics in each sector: west of bulge, surge horn, surge, middle surge, eastern bulge, and east of bulge. By comparing the location of passes of the Dynamics Explorer 2 (DE 2) satellite to the simultaneously obtained auroral images, each pass is placed onto the generic aurora. The organization of DE 2 data in this way has systematically clarified peculiar characteristics in the electrodynamic parameters. An upward net current mainly appears in the surge, with little net current in the surge horn and the west of bulge. The downward net current is distributed over wide longitudinal regions from the eastern bulge to the east of bulge. Near the poleward boundary of the expanding auroral bulge, a pair of oppositely directed FAC sheets is observed, with the downward FAC on the poleward side. This downward FAC and most of the upward FAC in the surge and the middle surge are assoc iated with narrow, intense antisunwqard convection, corresponding to an equatorward directed spikelike electric field. This pair of currents decreases in amplitude and latitudinal width toward dusk in the surge and the west of bulge, and the region 1 and 2 FACs become embedded in the sunward convection region. The upward FAC region associated with the spikelike field on the poleward edge of the bulge coincides well with intense electron precipitation and aurora appearing in this western and poleward protion of the bulge. The convection reversal is sharp in the west of bulge and surge horn sectors, and near the high-latitude boundary of the upward region 1, with a near stagnation region often extending over a large interval of latitude. In the eastern bulge and east of bulge sectors, the region 1 and 2 FACs are located in the sunward convection region, while a spikelike electric field occasionally appears poleward of the aurora but usually not associated with a pair of FAC sheets. In the eastern bulge, magnetic field data show complicated FAC distributions which correspond to current segments and filamentary currents.

The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

DOE PAGES

Rajput, Nav Nidhi; Qu, Xiaohuui; Sa, Niya; ...

2015-02-10

Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectricmore » constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg 2+ -> Mg +), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg +. In contrast, BH 4 $-$ and BF 4 $-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.« less

NMR Spectroscopy and Molecular Dynamics Simulation of r(CCGCUGCGG)2 Reveal a Dynamic UU Internal Loop Found in Myotonic Dystrophy Type 1†

PubMed Central

Parkesh, Raman; Fountain, Matthew; Disney, Matthew D.

2011-01-01

The NMR structure of an RNA with a copy of the 5′CUG/3′GUC motif found in the triplet repeating disorder myotonic dystrophy type 1 (DM1) is disclosed. The lowest energy conformation of the UU pair is a single hydrogen bonded structure; however, the UU protons undergo exchange indicating structural dynamics. Molecular dynamics simulations show that the single hydrogen bonded structure is the most populated one but the UU pair interconverts between 0, 1, and 2 hydrogen bonded pairs. These studies have implications for the recognition of the DM1 RNA by small molecules and proteins. PMID:21204525

Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride.

PubMed

He, Zhili; Feng, Gang; Yang, Bin; Yang, Lijiang; Liu, Cheng-Wen; Xu, Hong-Guang; Xu, Xi-Ling; Zheng, Wei-Jun; Gao, Yi Qin

2018-06-14

To understand the initial hydration processes of CaCl 2 , we performed molecular simulations employing the force field based on the theory of electronic continuum correction with rescaling. Integrated tempering sampling molecular dynamics were combined with ab initio calculations to overcome the sampling challenge in cluster structure search and refinement. The calculated vertical detachment energies of CaCl 2 (H 2 O) n - (n = 0-8) were compared with the values obtained from photoelectron spectra, and consistency was found between the experiment and computation. Separation of the Cl-Ca ion pair is investigated in CaCl 2 (H 2 O) n - anions, where the first Ca-Cl ionic bond required 4 water molecules, and both Ca-Cl bonds are broken when the number of water molecules is larger than 7. For neutral CaCl 2 (H 2 O) n clusters, breaking of the first Ca-Cl bond starts at n = 5, and 8 water molecules are not enough to separate the two ion pairs. Comparing with the observations on magnesium chloride, it shows that separating one ion pair in CaCl 2 (H 2 O) n requires fewer water molecules than those for MgCl 2 (H 2 O) n . Coincidentally, the solubility of calcium chloride is higher than that of magnesium chloride in bulk solutions.

Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride

NASA Astrophysics Data System (ADS)

He, Zhili; Feng, Gang; Yang, Bin; Yang, Lijiang; Liu, Cheng-Wen; Xu, Hong-Guang; Xu, Xi-Ling; Zheng, Wei-Jun; Gao, Yi Qin

2018-06-01

To understand the initial hydration processes of CaCl2, we performed molecular simulations employing the force field based on the theory of electronic continuum correction with rescaling. Integrated tempering sampling molecular dynamics were combined with ab initio calculations to overcome the sampling challenge in cluster structure search and refinement. The calculated vertical detachment energies of CaCl2(H2O)n- (n = 0-8) were compared with the values obtained from photoelectron spectra, and consistency was found between the experiment and computation. Separation of the Cl—Ca ion pair is investigated in CaCl2(H2O)n- anions, where the first Ca—Cl ionic bond required 4 water molecules, and both Ca—Cl bonds are broken when the number of water molecules is larger than 7. For neutral CaCl2(H2O)n clusters, breaking of the first Ca—Cl bond starts at n = 5, and 8 water molecules are not enough to separate the two ion pairs. Comparing with the observations on magnesium chloride, it shows that separating one ion pair in CaCl2(H2O)n requires fewer water molecules than those for MgCl2(H2O)n. Coincidentally, the solubility of calcium chloride is higher than that of magnesium chloride in bulk solutions.

Electron and hole dynamics in the electronic and structural phase transitions of VO2

NASA Astrophysics Data System (ADS)

Haglund, Richard

2015-03-01

The ultrafast, optically induced insulator-to-metal transition (IMT) and the associated structural phase transition (SPT) in vanadium dioxide (VO2) have been studied for over a decade. However, only recently have effects due to the combined presence of electron-hole pairs and injected electrons been observed. Here we compare and contrast IMT dynamics when both hot electrons and optically excited electron-hole pairs are involved, in (1) thin films of VO2 overlaid by a thin gold foil, in which hot electrons are generated by 1.5 eV photons absorbed in the foil and accelerated through the VO2 by an applied electric field; (2) VO2 nanoparticles covered with a sparse mesh of gold nanoparticles averaging 20-30 nm in diameter in which hot electrons are generated by resonant excitation and decay of the localized surface plasmon; and (3) bare VO2 thin films excited by intense near-single-cycle THz pulses. In the first case, the IMT is driven by excitation of the bulk gold plasmon, and the SPT appears on a few-picosecond time scale. In the second case, density-functional calculations indicate that above a critical carrier density, the addition of a single electron to a 27-unit supercell drives the catastrophic collapse of the coherent phonon associated with, and leading to, the SPT. In the third case, sub-bandgap-energy photons (approximately 0.1 eV) initiate the IMT, but exhibit the same sub-100 femtosecond switching time and coherent phonon dynamics as observed when the IMT is initiated by 1.5 eV photons. This suggests that the underlying mechanism must be quite different, possibly THz-field induced interband tunneling of spatially separated electron-hole pairs. The implications of these findings for ultrafast switching in opto-electronic devices - such as hybrid VO2 silicon ring resonators - are briefly considered. Support from the National Science Foundation (DMR-1207407), the Office of Science, U.S. Department of Energy (DE-FG02-01ER45916) and the Defense Threat-Reduction Agency (HDTRA1-10-1-0047) for these studies is gratefully acknowledged.

Sequence dependency of canonical base pair opening in the DNA double helix

PubMed Central

Villa, Alessandra

2017-01-01

The flipping-out of a DNA base from the double helical structure is a key step of many cellular processes, such as DNA replication, modification and repair. Base pair opening is the first step of base flipping and the exact mechanism is still not well understood. We investigate sequence effects on base pair opening using extensive classical molecular dynamics simulations targeting the opening of 11 different canonical base pairs in two DNA sequences. Two popular biomolecular force fields are applied. To enhance sampling and calculate free energies, we bias the simulation along a simple distance coordinate using a newly developed adaptive sampling algorithm. The simulation is guided back and forth along the coordinate, allowing for multiple opening pathways. We compare the calculated free energies with those from an NMR study and check assumptions of the model used for interpreting the NMR data. Our results further show that the neighboring sequence is an important factor for the opening free energy, but also indicates that other sequence effects may play a role. All base pairs are observed to have a propensity for opening toward the major groove. The preferred opening base is cytosine for GC base pairs, while for AT there is sequence dependent competition between the two bases. For AT opening, we identify two non-canonical base pair interactions contributing to a local minimum in the free energy profile. For both AT and CG we observe long-lived interactions with water and with sodium ions at specific sites on the open base pair. PMID:28369121

The Maximum Cross-Correlation approach to detecting translational motions from sequential remote-sensing images

NASA Astrophysics Data System (ADS)

Gao, J.; Lythe, M. B.

1996-06-01

This paper presents the principle of the Maximum Cross-Correlation (MCC) approach in detecting translational motions within dynamic fields from time-sequential remotely sensed images. A C program implementing the approach is presented and illustrated in a flowchart. The program is tested with a pair of sea-surface temperature images derived from Advanced Very High Resolution Radiometer (AVHRR) images near East Cape, New Zealand. Results show that the mean currents in the region have been detected satisfactorily with the approach.

Pulsar Pair Cascades in Magnetic Fields with Offset Polar Caps

NASA Technical Reports Server (NTRS)

Harding, Alice K.; Muslimov, Alex G.

2012-01-01

Neutron star magnetic fields may have polar caps (PC) that are offset from the dipole axis, through field-line sweepback near the light cylinder or non-symmetric currents within the star. The effects of such offsets on electron-positron pair cascades are investigated, using simple models of dipole magnetic fields with small distortions that shift the PCs by different amounts or directions. Using a Monte Carlo pair cascade simulation, we explore the changes in the pair spectrum, multiplicity and energy flux across the PC, as well as the trends in pair flux and pair energy flux with spin-down luminosity, L(sub sd). We also give an estimate of the distribution of heating flux from returning positrons on the PC for different offsets. We find that even modest offsets can produce significant increases in pair multiplicity, especially for pulsars that are near or beyond the pair death lines for centered PCs, primarily because of higher accelerating fields. Pair spectra cover several decades in energy, with the spectral range of millisecond pulsars (MSPs) two orders of magnitude higher than for normal pulsars, and PC offsets allow significant extension of all spectra to lower pair energies. We find that the total PC pair luminosity L(sub pair) is proportional to L(sub sd), with L(sub pair) approximates 10(exp -3) L(sub sd) for normal pulsars and L(sub pair) approximates 10(exp -2) L(sub sd) for MSPs. Remarkably, the total PC heating luminosity for even large offsets increases by less than a factor of two, even though the PC area increases by much larger factors, because most of the heating occurs near the magnetic axis.

Selectivity of Electronic Coherence and Attosecond Ionization Delays in Strong-Field Double Ionization

NASA Astrophysics Data System (ADS)

Kobayashi, Yuki; Reduzzi, Maurizio; Chang, Kristina F.; Timmers, Henry; Neumark, Daniel M.; Leone, Stephen R.

2018-06-01

Experiments are presented on real-time probing of coherent electron dynamics in xenon initiated by strong-field double ionization. Attosecond transient absorption measurements allow for characterization of electronic coherences as well as relative ionization timings in multiple electronic states of Xe+ and Xe2 + . A high degree of coherence g =0.4 is observed between P3 2 0-P3 0 0 of Xe2 + , whereas for other possible pairs of states the coherences are below the detection limits of the experiments. A comparison of the experimental results with numerical simulations based on an uncorrelated electron-emission model shows that the coherences produced by strong-field double ionization are more selective than predicted. Surprisingly short ionization time delays, 0.85 fs, 0.64 fs, and 0.75 fs relative to Xe+ formation, are also measured for the P2 3 , P0 3 , and P1 3 states of Xe2 + , respectively. Both the unpredicted selectivity in the formation of coherence and the subfemtosecond time delays of specific states provide new insight into correlated electron dynamics in strong-field double ionization.

Singular trajectories: space-time domain topology of developing speckle fields

NASA Astrophysics Data System (ADS)

Vasil'ev, Vasiliy; Soskin, Marat S.

2010-02-01

It is shown the space-time dynamics of optical singularities is fully described by singularities trajectories in space-time domain, or evolution of transverse coordinates(x, y) in some fixed plane z0. The dynamics of generic developing speckle fields was realized experimentally by laser induced scattering in LiNbO3:Fe photorefractive crystal. The space-time trajectories of singularities can be divided topologically on two classes with essentially different scenario and duration. Some of them (direct topological reactions) consist from nucleation of singularities pair at some (x, y, z0, t) point, their movement and annihilation. They possess form of closed loops with relatively short time of existence. Another much more probable class of trajectories are chain topological reactions. Each of them consists from sequence of links, i.e. of singularities nucleation in various points (xi yi, ti) and following annihilation of both singularities in other space-time points with alien singularities of opposite topological indices. Their topology and properties are established. Chain topological reactions can stop on the borders of a developing speckle field or go to infinity. Examples of measured both types of topological reactions for optical vortices (polarization C points) in scalar (elliptically polarized) natural developing speckle fields are presented.

Perception of music dynamics in concert hall acoustics.

PubMed

Pätynen, Jukka; Lokki, Tapio

2016-11-01

Dynamics is one of the principal means of expressivity in Western classical music. Still, preceding research on room acoustics has mostly neglected the contribution of music dynamics to the acoustic perception. This study investigates how the different concert hall acoustics influence the perception of varying music dynamics. An anechoic orchestra signal, containing a step in music dynamics, was rendered in the measured acoustics of six concert halls at three seats in each. Spatial sound was reproduced through a loudspeaker array. By paired comparison, naive subjects selected the stimuli that they considered to change more during the music. Furthermore, the subjects described their foremost perceptual criteria for each selection. The most distinct perceptual factors differentiating the rendering of music dynamics between halls include the dynamic range, and varying width of sound and reverberance. The results confirm the hypothesis that the concert halls render the performed music dynamics differently, and with various perceptual aspects. The analysis against objective room acoustic parameters suggests that the perceived dynamic contrasts are pronounced by acoustics that provide stronger sound and more binaural incoherence by a lateral sound field. Concert halls that enhance the dynamics have been found earlier to elicit high subjective preference.

Indeterminism in Classical Dynamics of Particle Motion

NASA Astrophysics Data System (ADS)

Eyink, Gregory; Vishniac, Ethan; Lalescu, Cristian; Aluie, Hussein; Kanov, Kalin; Burns, Randal; Meneveau, Charles; Szalay, Alex

2013-03-01

We show that ``God plays dice'' not only in quantum mechanics but also in the classical dynamics of particles advected by turbulent fluids. With a fixed deterministic flow velocity and an exactly known initial position, the particle motion is nevertheless completely unpredictable! In analogy with spontaneous magnetization in ferromagnets which persists as external field is taken to zero, the particle trajectories in turbulent flow remain random as external noise vanishes. The necessary ingredient is a rough advecting field with a power-law energy spectrum extending to smaller scales as noise is taken to zero. The physical mechanism of ``spontaneous stochasticity'' is the explosive dispersion of particle pairs proposed by L. F. Richardson in 1926, so the phenomenon should be observable in laboratory and natural turbulent flows. We present here the first empirical corroboration of these effects in high Reynolds-number numerical simulations of hydrodynamic and magnetohydrodynamic fluid turbulence. Since power-law spectra are seen in many other systems in condensed matter, geophysics and astrophysics, the phenomenon should occur rather widely. Fast reconnection in solar flares and other astrophysical systems can be explained by spontaneous stochasticity of magnetic field-line motion

Dynamics of hairpin vortices and polymer-induced turbulent drag reduction.

PubMed

Kim, Kyoungyoun; Adrian, Ronald J; Balachandar, S; Sureshkumar, R

2008-04-04

It has been known for over six decades that the dissolution of minute amounts of high molecular weight polymers in wall-bounded turbulent flows results in a dramatic reduction in turbulent skin friction by up to 70%. First principles simulations of turbulent flow of model polymer solutions can predict the drag reduction (DR) phenomenon. However, the essential dynamical interactions between the coherent structures present in turbulent flows and polymer conformation field that lead to DR are poorly understood. We examine this connection via dynamical simulations that track the evolution of hairpin vortices, i.e., counter-rotating pairs of quasistreamwise vortices whose nonlinear autogeneration and growth, decay and breakup are centrally important to turbulence stress production. The results show that the autogeneration of new vortices is suppressed by the polymer stresses, thereby decreasing the turbulent drag.

Focusing Quantum Many-body Dynamics: The Rigorous Derivation of the 1D Focusing Cubic Nonlinear Schrödinger Equation

NASA Astrophysics Data System (ADS)

Chen, Xuwen; Holmer, Justin

2016-08-01

We consider the dynamics of N bosons in 1D. We assume that the pair interaction is attractive and given by {N^{β-1}V(N^{β}.) where } where {int V ≤slant 0}. We develop new techniques in treating the N-body Hamiltonian so that we overcome the difficulties generated by the attractive interaction and establish new energy estimates. We also prove the optimal 1D collapsing estimate which reduces the regularity requirement in the uniqueness argument by half a derivative. We derive rigorously the 1D focusing cubic NLS with a quadratic trap as the {N → ∞} limit of the N-body dynamic and hence justify the mean-field limit and prove the propagation of chaos for the focusing quantum many-body system.

Quantum-memory-assisted entropic uncertainty relation in a Heisenberg XYZ chain with an inhomogeneous magnetic field

NASA Astrophysics Data System (ADS)

Wang, Dong; Huang, Aijun; Ming, Fei; Sun, Wenyang; Lu, Heping; Liu, Chengcheng; Ye, Liu

2017-06-01

The uncertainty principle provides a nontrivial bound to expose the precision for the outcome of the measurement on a pair of incompatible observables in a quantum system. Therefore, it is of essential importance for quantum precision measurement in the area of quantum information processing. Herein, we investigate quantum-memory-assisted entropic uncertainty relation (QMA-EUR) in a two-qubit Heisenberg \\boldsymbol{X}\\boldsymbol{Y}\\boldsymbol{Z} spin chain. Specifically, we observe the dynamics of QMA-EUR in a realistic model there are two correlated sites linked by a thermal entanglement in the spin chain with an inhomogeneous magnetic field. It turns out that the temperature, the external inhomogeneous magnetic field and the field inhomogeneity can lift the uncertainty of the measurement due to the reduction of the thermal entanglement, and explicitly higher temperature, stronger magnetic field or larger inhomogeneity of the field can result in inflation of the uncertainty. Besides, it is found that there exists distinct dynamical behaviors of the uncertainty for ferromagnetism \\boldsymbol{}≤ft(\\boldsymbol{J}<\\boldsymbol{0}\\right) and antiferromagnetism \\boldsymbol{}≤ft(\\boldsymbol{J}>\\boldsymbol{0}\\right) chains. Moreover, we also verify that the measuring uncertainty is dramatically anti-correlated with the purity of the bipartite spin system, the greater purity can result in the reduction of the measuring uncertainty, vice versa. Therefore, our observations might provide a better understanding of the dynamics of the entropic uncertainty in the Heisenberg spin chain, and thus shed light on quantum precision measurement in the framework of versatile systems, particularly solid states.

Collision dynamics of two-dimensional non-Abelian vortices

NASA Astrophysics Data System (ADS)

Mawson, Thomas; Petersen, Timothy C.; Simula, Tapio

2017-09-01

We study computationally the collision dynamics of vortices in a two-dimensional spin-2 Bose-Einstein condensate. In contrast to Abelian vortex pairs, which annihilate or pass through each other, we observe non-Abelian vortex pairs to undergo rungihilation—an event that converts the colliding vortices into a rung vortex. The resulting rung defect subsequently decays to another pair of non-Abelian vortices of different type, accompanied by a magnetization reversal.

The quantum needle of the avian magnetic compass

PubMed Central

Hiscock, Hamish G.; Worster, Susannah; Kattnig, Daniel R.; Steers, Charlotte; Jin, Ye; Manolopoulos, David E.; Mouritsen, Henrik; Hore, P. J.

2016-01-01

Migratory birds have a light-dependent magnetic compass, the mechanism of which is thought to involve radical pairs formed photochemically in cryptochrome proteins in the retina. Theoretical descriptions of this compass have thus far been unable to account for the high precision with which birds are able to detect the direction of the Earth's magnetic field. Here we use coherent spin dynamics simulations to explore the behavior of realistic models of cryptochrome-based radical pairs. We show that when the spin coherence persists for longer than a few microseconds, the output of the sensor contains a sharp feature, referred to as a spike. The spike arises from avoided crossings of the quantum mechanical spin energy-levels of radicals formed in cryptochromes. Such a feature could deliver a heading precision sufficient to explain the navigational behavior of migratory birds in the wild. Our results (i) afford new insights into radical pair magnetoreception, (ii) suggest ways in which the performance of the compass could have been optimized by evolution, (iii) may provide the beginnings of an explanation for the magnetic disorientation of migratory birds exposed to anthropogenic electromagnetic noise, and (iv) suggest that radical pair magnetoreception may be more of a quantum biology phenomenon than previously realized. PMID:27044102

Base drive circuit

DOEpatents

Lange, A.C.

1995-04-04

An improved base drive circuit having a level shifter for providing bistable input signals to a pair of non-linear delays. The non-linear delays provide gate control to a corresponding pair of field effect transistors through a corresponding pair of buffer components. The non-linear delays provide delayed turn-on for each of the field effect transistors while an associated pair of transistors shunt the non-linear delays during turn-off of the associated field effect transistor. 2 figures.

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

PubMed

Takae, Kyohei; Onuki, Akira

2013-09-28

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial. For polar fluids, we find a large deviation of the classical Lorentz-field relation between the local field and the applied field due to pair correlations along the applied field. As general aspects, we clarify the difference between the potential-fixed and the charge-fixed boundary conditions and examine the relationship between the discrete particle description and the continuum electrostatics.

Dynamically correlated minor bodies in the outer Solar system

NASA Astrophysics Data System (ADS)

de la Fuente Marcos, C.; de la Fuente Marcos, R.

2018-02-01

The organization of the orbits of most minor bodies in the Solar system seems to follow random patterns, the result of billions of years of chaotic dynamical evolution. Much as heterogeneous orbital behaviour is ubiquitous, dynamically coherent pairs and groups of objects are also present everywhere. Although first studied among the populations of asteroids and comets that inhabit or traverse the inner Solar system, where they are very numerous, at least one asteroid family has been confirmed to exist in the outer Solar system and two other candidates have been proposed in the literature. Here, we perform a systematic search for statistically significant pairs and groups of dynamically correlated objects through those with semimajor axis greater than 25 au, applying a novel technique that uses the angular separations of orbital poles and perihelia together with the differences in time of perihelion passage to single out pairs of relevant objects. Our analysis recovers well-known, dynamically coherent pairs and groups of comets and trans-Neptunian objects and uncovers a number of new ones, prime candidates for further spectroscopic study.

Design and Ground Calibration of the Helioseismic and Magnetic Imager (HMI) Instrument on the Solar Dynamics Observatory (SDO)

NASA Technical Reports Server (NTRS)

Schou, J.; Scherrer, P. H.; Bush, R. I.; Wachter, R.; Couvidat, S.; Rabello-Soares, M. C.; Bogart, R. S.; Hoeksema, J. T.; Liu, Y.; Duvall, T. L., Jr.;

Molecular dynamics study of thermodynamic stability and dynamics of [Li(glyme)]+ complex in lithium-glyme solvate ionic liquids

NASA Astrophysics Data System (ADS)

Shinoda, Wataru; Hatanaka, Yuta; Hirakawa, Masashi; Okazaki, Susumu; Tsuzuki, Seiji; Ueno, Kazuhide; Watanabe, Masayoshi

2018-05-01

Equimolar mixtures of glymes and organic lithium salts are known to produce solvate ionic liquids, in which the stability of the [Li(glyme)]+ complex plays an important role in determining the ionic dynamics. Since these mixtures have attractive physicochemical properties for application as electrolytes, it is important to understand the dependence of the stability of the [Li(glyme)]+ complex on the ion dynamics. A series of microsecond molecular dynamics simulations has been conducted to investigate the dynamic properties of these solvate ionic liquids. Successful solvate ionic liquids with high stability of the [Li(glyme)]+ complex have been shown to have enhanced ion dynamics. Li-glyme pair exchange rarely occurs: its characteristic time is longer than that of ion diffusion by one or two orders of magnitude. Li-glyme pair exchange most likely occurs through cluster formation involving multiple [Li(glyme)]+ pairs. In this process, multiple exchanges likely take place in a concerted manner without the production of energetically unfavorable free glyme or free Li+ ions.

Electrohydrodynamic interactions in Quincke rotation: from pair dynamics to collective motion

NASA Astrophysics Data System (ADS)

Das, Debasish; Saintillan, David

2013-11-01

Weakly conducting dielectric particles suspended in a dielectric liquid can undergo spontaneous sustained rotation when placed in a sufficiently strong dc electric field. This phenomenon of Quincke rotation has interesting implications for the rheology of these suspensions whose effective viscosity can be reduced by application of an external field. While previous models based on the rotation of isolated particles have provided accurate estimates for this viscosity reduction in dilute suspensions discrepancies have been reported in more concentrated systems where particle-particle interactions are likely significant. Motivated by this observation we extend the classic description of Quincke rotation based on the Taylor-Melcher leaky dielectric model to account for pair electrohydrodynamic interactions between identical spheres using method of reflections. We also consider the case of spherical particles undergoing Quincke rotation next to a planar electrode, where hydrodynamic interactions with the no-slip boundary lead to a self-propelled velocity. The interactions between such Quincke rollers are analyzed, and a transition to collective motion is predicted in sufficiently dense collections of many rollers, in agreement with recent experiments.

Dynamics of intramolecular electron transfer reaction of FAD studied by magnetic field effects on transient absorption spectra.

PubMed

Murakami, Masaaki; Maeda, Kiminori; Arai, Tatsuo

2005-07-07

The kinetics of intermediates generated from intramolecular electron-transfer reaction by photo irradiation of the flavin adenine dinucleotide (FAD) molecule was studied by a magnetic field effect (MFE) on transient absorption (TA) spectra. Existence time of MFE and MFE action spectra have a strong dependence on the pH of solutions. The MFE action spectra have indicated the existence of interconversion between the radical pair and the cation form of the triplet excited state of flavin part. All rate constants of the triplet and the radical pair were determined by analysis of the MFE action spectra and decay kinetics of TA. The obtained values for the interconversion indicate that the formation of cation radical promotes the back electron-transfer reaction to the triplet excited state. Further, rate constants of spin relaxation and recombination have been studied by the time profiles of MFE at various pH. The drastic change of those two factors has been obtained and can be explained by SOC (spin-orbit coupling) induced back electron-transfer promoted by the formation of a stacking conformation at pH > 2.5.

Cytonuclear interactions affect adaptive traits of the annual plant Arabidopsis thaliana in the field

PubMed Central

Roux, Fabrice; Mary-Huard, Tristan; Barillot, Elise; Wenes, Estelle; Botran, Lucy; Durand, Stéphanie; Villoutreix, Romain; Martin-Magniette, Marie-Laure; Camilleri, Christine; Budar, Françoise

2016-01-01

Although the contribution of cytonuclear interactions to plant fitness variation is relatively well documented at the interspecific level, the prevalence of cytonuclear interactions at the intraspecific level remains poorly investigated. In this study, we set up a field experiment to explore the range of effects that cytonuclear interactions have on fitness-related traits in Arabidopsis thaliana. To do so, we created a unique series of 56 cytolines resulting from cytoplasmic substitutions among eight natural accessions reflecting within-species genetic diversity. An assessment of these cytolines and their parental lines scored for 28 adaptive whole-organism phenotypes showed that a large proportion of phenotypic traits (23 of 28) were affected by cytonuclear interactions. The effects of these interactions varied from slight but frequent across cytolines to strong in some specific parental pairs. Two parental pairs accounted for half of the significant pairwise interactions. In one parental pair, Ct-1/Sha, we observed symmetrical phenotypic responses between the two nuclear backgrounds when combined with specific cytoplasms, suggesting nuclear differentiation at loci involved in cytonuclear epistasis. In contrast, asymmetrical phenotypic responses were observed in another parental pair, Cvi-0/Sha. In the Cvi-0 nuclear background, fecundity and phenology-related traits were strongly affected by the Sha cytoplasm, leading to a modified reproductive strategy without penalizing total seed production. These results indicate that natural variation in cytoplasmic and nuclear genomes interact to shape integrative traits that contribute to adaptation, thereby suggesting that cytonuclear interactions can play a major role in the evolutionary dynamics of A. thaliana. PMID:26979961

The immediate environment of an astrophysical black hole

NASA Astrophysics Data System (ADS)

Contopoulos, I.

2018-01-01

In view of the upcoming observations with the Event Horizon Telescope (EHT), we present our thoughts on the immediate environment of an astrophysical black hole. We are concerned that two approximations used in general relativistic magnetohydrodynamic numerical simulations, namely numerical density floors implemented near the base of the black hole jet, and a magnetic field that comes from large distances, may mislead our interpretation of the observations. We predict that three physical processes will manifest themselves in EHT observations, namely dynamic pair formation just above the horizon, electromagnetic energy dissipation along the boundary of the black hole jet, and a region of weak magnetic field separating the black hole jet from the disc wind.

Equivalence principle and quantum mechanics: quantum simulation with entangled photons.

PubMed

Longhi, S

2018-01-15

Einstein's equivalence principle (EP) states the complete physical equivalence of a gravitational field and corresponding inertial field in an accelerated reference frame. However, to what extent the EP remains valid in non-relativistic quantum mechanics is a controversial issue. To avoid violation of the EP, Bargmann's superselection rule forbids a coherent superposition of states with different masses. Here we suggest a quantum simulation of non-relativistic Schrödinger particle dynamics in non-inertial reference frames, which is based on the propagation of polarization-entangled photon pairs in curved and birefringent optical waveguides and Hong-Ou-Mandel quantum interference measurement. The photonic simulator can emulate superposition of mass states, which would lead to violation of the EP.

Mixtures of amino-acid based ionic liquids and water.

PubMed

Chaban, Vitaly V; Fileti, Eudes Eterno

2015-09-01

New ionic liquids (ILs) involving increasing numbers of organic and inorganic ions are continuously being reported. We recently developed a new force field; in the present work, we applied that force field to investigate the structural properties of a few novel imidazolium-based ILs in aqueous mixtures via molecular dynamics (MD) simulations. Using cluster analysis, radial distribution functions, and spatial distribution functions, we argue that organic ions (imidazolium, deprotonated alanine, deprotonated methionine, deprotonated tryptophan) are well dispersed in aqueous media, irrespective of the IL content. Aqueous dispersions exhibit desirable properties for chemical engineering. The ILs exist as ion pairs in relatively dilute aqueous mixtures (10 mol%), while more concentrated mixtures feature a certain amount of larger ionic aggregates.

Nuclear quantum many-body dynamics. From collective vibrations to heavy-ion collisions

NASA Astrophysics Data System (ADS)

Simenel, Cédric

2012-11-01

A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-Vénéroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the dynamics at the mean-field level, as well as an extension including small-amplitude quantum fluctuations which is equivalent to the time-dependent random-phase approximation (TDRPA). Such formalisms as well as their practical implementation in the nuclear physics framework with modern three-dimensional codes are discussed. Recent applications to nuclear dynamics, from collective vibrations to heavy-ion collisions are presented. Particular attention is devoted to the interplay between collective motions and internal degrees of freedom. For instance, the harmonic nature of collective vibrations is questioned. Nuclei are also known to exhibit superfluidity due to pairing residual interaction. Extensions of the theoretical approach to study such pairing vibrations are now available. Large amplitude collective motions are investigated in the framework of heavy-ion collisions leading, for instance, to the formation of a compound system. How fusion is affected by the internal structure of the collision partners, such as their deformation, is discussed. Other mechanisms in competition with fusion, and responsible for the formation of fragments which differ from the entrance channel (transfer reactions, deep-inelastic collisions, and quasi-fission) are investigated. Finally, studies of actinide collisions forming, during very short times of few zeptoseconds, the heaviest nuclear systems available on Earth, are presented.

Laser-assisted bremsstrahlung and electron-positron pair creation in relativistic laser fields

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

Loetstedt, Erik

2009-07-25

An electron submitted to a relativistically strong laser field emits Compton harmonics at frequencies satisfying the nonlinear Compton formula. We investigate the scenario when in addition to the laser field, also a nuclear Coulomb field is present to accelerate the electron. In this case we may speak about laser-assisted bremsstrahlung, with radiation resulting from the combined effect of the Coulomb and laser field. The theoretical method employed is fully relativistic quantum electrodynamics, where in particular the laser-dressed Dirac-Volkov propagator requires proper treatment. Electron-positron pair creation is a physical process related to bremsstrahlung by a crossing symmetry of quantum electrodynamics. Wemore » consider pair creation in the combined fields of a laser, a nucleus and a high-frequency photon. We show that the total number of created pairs is not affected by the laser, provided the energy of the high-energy photon exceeds the pair creation threshold, but that the differential cross section is strongly enhanced in a particular direction, making a small angle with the laser beam. The physical picture is that the electron-positron pair is created by the high-energy photon, and subsequently accelerated by the laser field.« less

Interlayer-coupled spin vortex pairs and their response to external magnetic fields

NASA Astrophysics Data System (ADS)

Wintz, Sebastian; Bunce, Christopher; Banholzer, Anja; Körner, Michael; Strache, Thomas; Mattheis, Roland; McCord, Jeffrey; Raabe, Jörg; Quitmann, Christoph; Erbe, Artur; Fassbender, Jürgen

2012-06-01

We report on the response of multilayer spin textures to static magnetic fields. Coupled magnetic vortex pairs in trilayer elements (ferromagnetic/nonmagnetic/ferromagnetic) are imaged directly by means of layer-selective magnetic x-ray microscopy. We observe two different circulation configurations with parallel and opposing senses of magnetization rotation at remanence. Upon application of a field, all of the vortex pairs investigated react with a displacement of their cores. For purely dipolar coupled pairs, the individual core displacements are similar to those of an isolated single-layer vortex, but also a noticeable effect of the mutual stray fields is detected. Vortex pairs that are linked by an additional interlayer exchange coupling (IEC), which is either ferromagnetic or antiferromagnetic, mainly exhibit a layer-congruent response. We find that, apart from a possible decoupling at higher fields, these strict IEC vortex pairs can be described by a single-layer model with effective material parameters. This result implies the possibility to design multilayer spin structures with arbitrary effective magnetization.

Current Flow and Pair Creation at Low Altitude in Rotation-Powered Pulsars' Force-Free Magnetospheres: Space Charge Limited Flow

NASA Technical Reports Server (NTRS)

Timokhin, A. N.; Arons, J.

2013-01-01

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs.We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 < j/j(sub GJ) < 1), space charge limited acceleration of the current carrying beam is mild, with the full Goldreich-Julian charge density comprising the charge densities of the beam and a cloud of electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc(sup 2)/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/j(sub GJ) > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/j(sub GJ) < 0, the system develops similar bursts of pair creation. These discharges are similar to those encountered in previous calculations by Timokhin of pair creation when the surface has a high work function and cannot freely emit charge. In cases (b) and (c), the intermittently generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be steady (stationary with small fluctuations in the rotating frame), finding that such steady flows can occupy only a small fraction of the current density parameter space exhibited by the force-free magnetospheric model. The generic polar flow dynamics and pair creation are strongly time dependent. The model has an essential difference from almost all previous quantitative studies, in that we sought the accelerating voltage (with pair creation, when the voltage drops are sufficiently large; without, when they are small) as a function of the applied current.

Relative dispersion of clustered drifters in a small micro-tidal estuary

NASA Astrophysics Data System (ADS)

Suara, Kabir; Chanson, Hubert; Borgas, Michael; Brown, Richard J.

2017-07-01

Small tide-dominated estuaries are affected by large scale flow structures which combine with the underlying bed generated smaller scale turbulence to significantly increase the magnitude of horizontal diffusivity. Field estimates of horizontal diffusivity and its associated scales are however rare due to limitations in instrumentation. Data from multiple deployments of low and high resolution clusters of GPS-drifters are used to examine the dynamics of a surface flow in a small micro-tidal estuary through relative dispersion analyses. During the field study, cluster diffusivity, which combines both large- and small-scale processes ranged between, 0.01 and 3.01 m2/s for spreading clusters and, -0.06 and -4.2 m2/s for contracting clusters. Pair-particle dispersion, Dp2, was scale dependent and grew as Dp2 ∼ t1.83 in streamwise and Dp2 ∼ t0.8 in cross-stream directions. At small separation scale, pair-particle (d < 0.5 m) relative diffusivity followed the Richardson's 4/3 power law and became weaker as separation scale increases. Pair-particle diffusivity was described as Kp ∼ d1.01 and Kp ∼ d0.85 in the streamwise and cross-stream directions, respectively for separation scales ranging from 0.1 to 10 m. Two methods were used to identify the mechanism responsible for dispersion within the channel. The results clearly revealed the importance of strain fields (stretching and shearing) in the spreading of particles within a small micro-tidal channel. The work provided input for modelling dispersion of passive particle in shallow micro-tidal estuaries where these were not previously experimentally studied.

Description of rotating N=Z nuclei in terms of isovector pairing

NASA Astrophysics Data System (ADS)

Afanasjev, A. V.; Frauendorf, S.

2005-06-01

A systematic investigation of the rotating N=Z even-even nuclei in the mass A=68-80 region has been performed within the frameworks of the cranked relativistic mean field, cranked relativistic Hartree-Bogoliubov theories, and cranked Nilsson-Strutinsky approach. Most of the experimental data are well accounted for in the calculations. The present study suggests the presence of strong isovector np pair field at low spin, whose strength is defined by the isospin symmetry. At high spin, the isovector pair field is destroyed and the data are well described by the calculations assuming zero pairing. No clear evidence for the existence of the isoscalar t=0 np pairing has been obtained in the present investigation performed at the mean field level.

The BCS-BEC crossover: From ultra-cold Fermi gases to nuclear systems

NASA Astrophysics Data System (ADS)

Strinati, Giancarlo Calvanese; Pieri, Pierbiagio; Röpke, Gerd; Schuck, Peter; Urban, Michael

2018-04-01

This report addresses topics and questions of common interest in the fields of ultra-cold gases and nuclear physics in the context of the BCS-BEC crossover. By this crossover, the phenomena of Bardeen-Cooper-Schrieffer (BCS) superfluidity and Bose-Einstein condensation (BEC), which share the same kind of spontaneous symmetry breaking, are smoothly connected through the progressive reduction of the size of the fermion pairs involved as the fundamental entities in both phenomena. This size ranges, from large values when Cooper pairs are strongly overlapping in the BCS limit of a weak inter-particle attraction, to small values when composite bosons are non-overlapping in the BEC limit of a strong inter-particle attraction, across the intermediate unitarity limit where the size of the pairs is comparable with the average inter-particle distance. The BCS-BEC crossover has recently been realized experimentally, and essentially in all of its aspects, with ultra-cold Fermi gases. This realization, in turn, has raised the interest of the nuclear physics community in the crossover problem, since it represents an unprecedented tool to test fundamental and unanswered questions of nuclear many-body theory. Here, we focus on the several aspects of the BCS-BEC crossover, which are of broad joint interest to both ultra-cold Fermi gases and nuclear matter, and which will likely help to solve in the future some open problems in nuclear physics (concerning, for instance, neutron stars). Similarities and differences occurring in ultra-cold Fermi gases and nuclear matter will then be emphasized, not only about the relative phenomenologies but also about the theoretical approaches to be used in the two contexts. Common to both contexts is the fact that at zero temperature the BCS-BEC crossover can be described at the mean-field level with reasonable accuracy. At finite temperature, on the other hand, inclusion of pairing fluctuations beyond mean field represents an essential ingredient of the theory, especially in the normal phase where they account for precursor pairing effects. After an introduction to present the key concepts of the BCS-BEC crossover, this report discusses the mean-field treatment of the superfluid phase, both for homogeneous and inhomogeneous systems, as well as for symmetric (spin- or isospin-balanced) and asymmetric (spin- or isospin-imbalanced) matter. Pairing fluctuations in the normal phase are then considered, with their manifestations in thermodynamic and dynamic quantities. The last two Sections provide a more specialized discussion of the BCS-BEC crossover in ultra-cold Fermi gases and nuclear matter, respectively. The separate discussion in the two contexts aims at cross communicating to both communities topics and aspects which, albeit arising in one of the two fields, share a strong common interest.

Effect of the particle-hole channel on BCS–Bose-Einstein condensation crossover in atomic Fermi gases

PubMed Central

Chen, Qijin

2016-01-01

BCS–Bose-Einstein condensation (BEC) crossover is effected by increasing pairing strength between fermions from weak to strong in the particle-particle channel, and has attracted a lot of attention since the experimental realization of quantum degenerate atomic Fermi gases. Here we study the effect of the (often dropped) particle-hole channel on the zero T gap Δ(0), superfluid transition temperature Tc, the pseudogap at Tc, and the mean-field ratio 2Δ(0)/, from BCS through BEC regimes, using a pairing fluctuation theory which includes self-consistently the contributions of finite-momentum pairs and features a pseudogap in single particle excitation spectrum. Summing over the infinite particle-hole ladder diagrams, we find a complex dynamical structure for the particle-hole susceptibility χph, and conclude that neglecting the self-energy feedback causes a serious over-estimate of χph. While our result in the BCS limit agrees with Gor’kov et al., the particle-hole channel effect becomes more complex and pronounced in the crossover regime, where χph is reduced by both a smaller Fermi surface and a big (pseudo)gap. Deep in the BEC regime, the particle-hole channel contributions drop to zero. We predict a density dependence of the magnetic field at the Feshbach resonance, which can be used to quantify χph and test different theories. PMID:27183875

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

Yoo, Hojin

The thesis presents studies of vacuum pair productions and its applications in early universe cosmology and high energy astrophysics. Vacuum often becomes unstable and spontaneously decays into pairs of particles in rapidly expanding universes or under strong external electromagnetic fields. Theoretically, spontaneous pair productions due to such non-trivial backgrounds of spacetimes or electromagnetic fields are well-understood. However, the effect of particle productions has not been observed so far because of experiemtal difficulties in obtaining large curvatures of space-times or strong electric fields. Although it may be impossible to observe the pair productions directly via laboratory experiments, there are still powerfulmore » sources of space-time curvatures or electric fields in cosmology and astrophysics, which result in observations. In Part I, we explore the inflationary models in early universe utilizing pair productions through gravity. We study observable signatures on the cosmic microwave background, such as isocurvature perturbations and non-Gaussianities, generated from the particle production of WIMPzillas and axions during or after inflation. In Part II, we investigate the electron-positron pair production in the magnetosphere of pulsars whose electromagnetic fields are expected to close to or even greater than the pair production threshold. In particular, we demonstrate that the pair production may be responsible for giant pulses from the Crab pulsar.« less

Tree-level correlations in the strong field regime

NASA Astrophysics Data System (ADS)

Gelis, François

2017-09-01

We consider the correlation function of an arbitrary number of local observables in quantum field theory, in situations where the field amplitude is large. Using a quasi-classical approximation (valid for a highly occupied initial mixed state, or for a coherent initial state if the classical dynamics has instabilities), we show that at tree level these correlations are dominated by fluctuations at the initial time. We obtain a general expression of the correlation functions in terms of the classical solution of the field equation of motion and its derivatives with respect to its initial conditions, that can be arranged graphically as the sum of labeled trees where the nodes are the individual observables, and the links are pairs of derivatives acting on them. For 3-point (and higher) correlation functions, there are additional tree-level terms beyond the quasi-classical approximation, generated by fluctuations in the bulk.

Observation of Entangled States of a Fully Controlled 20-Qubit System

NASA Astrophysics Data System (ADS)

Friis, Nicolai; Marty, Oliver; Maier, Christine; Hempel, Cornelius; Holzäpfel, Milan; Jurcevic, Petar; Plenio, Martin B.; Huber, Marcus; Roos, Christian; Blatt, Rainer; Lanyon, Ben

2018-04-01

We generate and characterize entangled states of a register of 20 individually controlled qubits, where each qubit is encoded into the electronic state of a trapped atomic ion. Entanglement is generated amongst the qubits during the out-of-equilibrium dynamics of an Ising-type Hamiltonian, engineered via laser fields. Since the qubit-qubit interactions decay with distance, entanglement is generated at early times predominantly between neighboring groups of qubits. We characterize entanglement between these groups by designing and applying witnesses for genuine multipartite entanglement. Our results show that, during the dynamical evolution, all neighboring qubit pairs, triplets, most quadruplets, and some quintuplets simultaneously develop genuine multipartite entanglement. Witnessing genuine multipartite entanglement in larger groups of qubits in our system remains an open challenge.

Structure and lifetimes in ionic liquids and their mixtures.

PubMed

Gehrke, Sascha; von Domaros, Michael; Clark, Ryan; Hollóczki, Oldamur; Brehm, Martin; Welton, Tom; Luzar, Alenka; Kirchner, Barbara

2018-01-01

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report radial distribution functions, their number integrals, and various time-correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion-ion coordination numbers whereas the water-ion and water-water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.

Schwinger mechanism in electromagnetic field in de Sitter spacetime

NASA Astrophysics Data System (ADS)

Bavarsad, Ehsan; Pyo Kim, Sang; Stahl, Clément; Xue, She-Sheng

2018-01-01

We investigate Schwinger scalar pair production in a constant electromagnetic field in de Sitter (dS) spacetime. We obtain the pair production rate, which agrees with the Hawking radiation in the limit of zero electric field in dS. The result describes how a cosmic magnetic field affects the pair production rate. In addition, using a numerical method we study the effect of the magnetic field on the induced current. We find that in the strong electromagnetic field the current has a linear response to the electric and magnetic fields, while in the infrared regime, is inversely proportional to the electric field and leads to infrared hyperconductivity.

Effect of structural mount dynamics on a pair of operating Stirling Convertors

NASA Astrophysics Data System (ADS)

Goodnight, Thomas W.; Suárez, Vicente J.; Hughes, William O.; Samorezov, Sergey

2002-01-01

The U.S. Department of Energy (DOE), in conjunction with NASA John H. Glenn Research Center and Stirling Technology Company, are currently developing a Stirling convertor for a Stirling Radioisotope Generator (SRG). NASA Headquarters and DOE have identified the SRG for potential use as an advanced spacecraft power system for future NASA deep-space and Mars surface missions. Low-level dynamic base-shake tests were conducted on a dynamic simulation of the structural mount for a pair of Operating Stirling Convertors. These tests were conducted at NASA Glenn Research Center's Structural Dynamics Laboratory as part of the development of this technology. The purpose of these tests was to identify the changes in transmissibility and the effect on structural dynamic response on a pair of operating Stirling Technology Demonstration Convertors (TDCs). This paper addresses the base-shake test, setup, procedure and results conducted on the Stirling TDC mount simulator in April 2001. .

Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains.

PubMed

Makowski, Mariusz; Liwo, Adam; Sobolewski, Emil; Scheraga, Harold A

2011-05-19

A new model of side-chain-side-chain interactions for charged side-chains of amino acids, to be used in the UNRES force-field, has been developed, in which a side chain consists of a nonpolar and a charged site. The interaction energy between the nonpolar sites is composed of a Gay-Berne and a cavity term; the interaction energy between the charged sites consists of a Lennard-Jones term, a Coulombic term, a generalized-Born term, and a cavity term, while the interaction energy between the nonpolar and charged sites is composed of a Gay-Berne and a polarization term. We parametrized the energy function for the models of all six pairs of natural like-charged amino-acid side chains, namely propionate-propionate (for the aspartic acid-aspartic acid pair), butyrate-butyrate (for the glutamic acid-glutamic acid pair), propionate-butyrate (for the aspartic acid-glutamic acid pair), pentylamine cation-pentylamine cation (for the lysine-lysine pair), 1-butylguanidine cation-1-butylguanidine cation (for the arginine-arginine pair), and pentylamine cation-1-butylguanidine cation (for the lysine-arginine pair). By using umbrella-sampling molecular dynamics simulations in explicit TIP3P water, we determined the potentials of mean force of the above-mentioned pairs as functions of distance and orientation and fitted analytical expressions to them. The positions and depths of the contact minima and the positions and heights of the desolvation maxima, including their dependence on the orientation of the molecules were well represented by analytical expressions for all systems. The values of the parameters of all the energy components are physically reasonable, which justifies use of such potentials in coarse-grain protein-folding simulations. © 2011 American Chemical Society

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

Dang, Liem X.; Chang, Tsun-Mei

In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li{sup +} and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li{sup +} in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li{sup +}-[BF{sub 4}] and Li{sup +}-[PF{sub 6}] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shellsmore » around Li{sup +}. We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li{sup +}-[BF{sub 4}] and Li{sup +}-[PF{sub 6}] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.« less

Near- and far-field aerodynamics in insect hovering flight: an integrated computational study.

PubMed

Aono, Hikaru; Liang, Fuyou; Liu, Hao

2008-01-01

We present the first integrative computational fluid dynamics (CFD) study of near- and far-field aerodynamics in insect hovering flight using a biology-inspired, dynamic flight simulator. This simulator, which has been built to encompass multiple mechanisms and principles related to insect flight, is capable of 'flying' an insect on the basis of realistic wing-body morphologies and kinematics. Our CFD study integrates near- and far-field wake dynamics and shows the detailed three-dimensional (3D) near- and far-field vortex flows: a horseshoe-shaped vortex is generated and wraps around the wing in the early down- and upstroke; subsequently, the horseshoe-shaped vortex grows into a doughnut-shaped vortex ring, with an intense jet-stream present in its core, forming the downwash; and eventually, the doughnut-shaped vortex rings of the wing pair break up into two circular vortex rings in the wake. The computed aerodynamic forces show reasonable agreement with experimental results in terms of both the mean force (vertical, horizontal and sideslip forces) and the time course over one stroke cycle (lift and drag forces). A large amount of lift force (approximately 62% of total lift force generated over a full wingbeat cycle) is generated during the upstroke, most likely due to the presence of intensive and stable, leading-edge vortices (LEVs) and wing tip vortices (TVs); and correspondingly, a much stronger downwash is observed compared to the downstroke. We also estimated hovering energetics based on the computed aerodynamic and inertial torques, and powers.

Entropic uncertainty for spin-1/2 XXX chains in the presence of inhomogeneous magnetic fields and its steering via weak measurement reversals

NASA Astrophysics Data System (ADS)

Wang, Dong; Ming, Fei; Huang, Ai-Jun; Sun, Wen-Yang; Ye, Liu

2017-09-01

The uncertainty principle configures a low bound to the measuring precision for a pair of non-commuting observables, and hence is considerably nontrivial to quantum precision measurement in the field of quantum information theory. In this letter, we consider the entropic uncertainty relation (EUR) in the context of quantum memory in a two-qubit isotropic Heisenberg spin chain. Specifically, we explore the dynamics of EUR in a practical scenario, where two associated nodes of a one-dimensional XXX-spin chain, under an inhomogeneous magnetic field, are connected to a thermal entanglement. We show that the temperature and magnetic field effect can lead to the inflation of the measuring uncertainty, stemming from the reduction of systematic quantum correlation. Notably, we reveal that, firstly, the uncertainty is not fully dependent on the observed quantum correlation of the system; secondly, the dynamical behaviors of the measuring uncertainty are relatively distinct with respect to ferromagnetism and antiferromagnetism chains. Meanwhile, we deduce that the measuring uncertainty is dramatically correlated with the mixedness of the system, implying that smaller mixedness tends to reduce the uncertainty. Furthermore, we propose an effective strategy to control the uncertainty of interest by means of quantum weak measurement reversal. Therefore, our work may shed light on the dynamics of the measuring uncertainty in the Heisenberg spin chain, and thus be important to quantum precision measurement in various solid-state systems.

Structure and dynamics of single hydrophobic/ionic heteropolymers at the vapor-liquid interface of water.

PubMed

Vembanur, Srivathsan; Venkateshwaran, Vasudevan; Garde, Shekhar

2014-04-29

We focus on the conformational stability, structure, and dynamics of hydrophobic/charged homopolymers and heteropolymers at the vapor-liquid interface of water using extensive molecular dynamics simulations. Hydrophobic polymers collapse into globular structures in bulk water but unfold and sample a broad range of conformations at the vapor-liquid interface of water. We show that adding a pair of charges to a hydrophobic polymer at the interface can dramatically change its conformations, stabilizing hairpinlike structures, with molecular details depending on the location of the charged pair in the sequence. The translational dynamics of homopolymers and heteropolymers are also different, whereas the homopolymers skate on the interface with low drag, the tendency of charged groups to remain hydrated pulls the heteropolymers toward the liquid side of the interface, thus pinning them, increasing drag, and slowing the translational dynamics. The conformational dynamics of heteropolymers are also slower than that of the homopolymer and depend on the location of the charged groups in the sequence. Conformational dynamics are most restricted for the end-charged heteropolymer and speed up as the charge pair is moved toward the center of the sequence. We rationalize these trends using the fundamental understanding of the effects of the interface on primitive pair-level interactions between two hydrophobic groups and between oppositely charged ions in its vicinity.

Homologous Chromosome Pairing in Drosophila melanogaster Proceeds through Multiple Independent Initiations

PubMed Central

Fung, Jennifer C.; Marshall, Wallace F.; Dernburg, Abby; Agard, David A.; Sedat, John W.

1998-01-01

The dynamics by which homologous chromosomes pair is currently unknown. Here, we use fluorescence in situ hybridization in combination with three-dimensional optical microscopy to show that homologous pairing of the somatic chromosome arm 2L in Drosophila occurs by independent initiation of pairing at discrete loci rather than by a processive zippering of sites along the length of chromosome. By evaluating the pairing frequencies of 11 loci on chromosome arm 2L over several timepoints during Drosophila embryonic development, we show that all 11 loci are paired very early in Drosophila development, within 13 h after egg deposition. To elucidate whether such pairing occurs by directed or undirected motion, we analyzed the pairing kinetics of histone loci during nuclear cycle 14. By measuring changes of nuclear length and correlating these changes with progression of time during cycle 14, we were able to express the pairing frequency and distance between homologous loci as a function of time. Comparing the experimentally determined dynamics of pairing to simulations based on previously proposed models of pairing motion, we show that the observed pairing kinetics are most consistent with a constrained random walk model and not consistent with a directed motion model. Thus, we conclude that simple random contacts through diffusion could suffice to allow pairing of homologous sites. PMID:9531544

Homologous chromosome pairing in Drosophila melanogaster proceeds through multiple independent initiations.

PubMed

Fung, J C; Marshall, W F; Dernburg, A; Agard, D A; Sedat, J W

1998-04-06

The dynamics by which homologous chromosomes pair is currently unknown. Here, we use fluorescence in situ hybridization in combination with three-dimensional optical microscopy to show that homologous pairing of the somatic chromosome arm 2L in Drosophila occurs by independent initiation of pairing at discrete loci rather than by a processive zippering of sites along the length of chromosome. By evaluating the pairing frequencies of 11 loci on chromosome arm 2L over several timepoints during Drosophila embryonic development, we show that all 11 loci are paired very early in Drosophila development, within 13 h after egg deposition. To elucidate whether such pairing occurs by directed or undirected motion, we analyzed the pairing kinetics of histone loci during nuclear cycle 14. By measuring changes of nuclear length and correlating these changes with progression of time during cycle 14, we were able to express the pairing frequency and distance between homologous loci as a function of time. Comparing the experimentally determined dynamics of pairing to simulations based on previously proposed models of pairing motion, we show that the observed pairing kinetics are most consistent with a constrained random walk model and not consistent with a directed motion model. Thus, we conclude that simple random contacts through diffusion could suffice to allow pairing of homologous sites.

Capturing change: the duality of time-lapse imagery to acquire data and depict ecological dynamics

USGS Publications Warehouse

Brinley Buckley, Emma M.; Allen, Craig R.; Forsberg, Michael; Farrell, Michael; Caven, Andrew J.

2017-01-01

We investigate the scientific and communicative value of time-lapse imagery by exploring applications for data collection and visualization. Time-lapse imagery has a myriad of possible applications to study and depict ecosystems and can operate at unique temporal and spatial scales to bridge the gap between large-scale satellite imagery projects and observational field research. Time-lapse data sequences, linking time-lapse imagery with data visualization, have the ability to make data come alive for a wider audience by connecting abstract numbers to images that root data in time and place. Utilizing imagery from the Platte Basin Timelapse Project, water inundation and vegetation phenology metrics are quantified via image analysis and then paired with passive monitoring data, including streamflow and water chemistry. Dynamic and interactive time-lapse data sequences elucidate the visible and invisible ecological dynamics of a significantly altered yet internationally important river system in central Nebraska.

Strong scaling of general-purpose molecular dynamics simulations on GPUs

NASA Astrophysics Data System (ADS)

Glaser, Jens; Nguyen, Trung Dac; Anderson, Joshua A.; Lui, Pak; Spiga, Filippo; Millan, Jaime A.; Morse, David C.; Glotzer, Sharon C.

2015-07-01

We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, 2013). Our approach is inspired by a traditional CPU-based code, LAMMPS (Plimpton, 1995), but is implemented within a code that was designed for execution on GPUs from the start (Anderson et al., 2008). The software supports short-ranged pair force and bond force fields and achieves optimal GPU performance using an autotuning algorithm. We are able to demonstrate equivalent or superior scaling on up to 3375 GPUs in Lennard-Jones and dissipative particle dynamics (DPD) simulations of up to 108 million particles. GPUDirect RDMA capabilities in recent GPU generations provide better performance in full double precision calculations. For a representative polymer physics application, HOOMD-blue 1.0 provides an effective GPU vs. CPU node speed-up of 12.5 ×.

Molecular dynamics correctly models the unusual major conformation of the GAGU RNA internal loop and with NMR reveals an unusual minor conformation.

PubMed

Spasic, Aleksandar; Kennedy, Scott D; Needham, Laura; Manoharan, Muthiah; Kierzek, Ryszard; Turner, Douglas H; Mathews, David H

2018-05-01

The RNA "GAGU" duplex, (5'GAC GAGU GUCA) 2 , contains the internal loop (5'-GAGU-3') 2 , which has two conformations in solution as determined by NMR spectroscopy. The major conformation has a loop structure consisting of trans -Watson-Crick/Hoogsteen GG pairs, A residues stacked on each other, U residues bulged outside the helix, and all sugars with a C2'- endo conformation. This differs markedly from the internal loops, (5'-G AG C-3') 2 , (5'-A AG U-3') 2 , and (5'-UAGG-3') 2 , which all have cis -Watson-Crick/Watson-Crick AG "imino" pairs flanked by cis -Watson-Crick/Watson-Crick canonical pairs resulting in maximal hydrogen bonding. Here, molecular dynamics was used to test whether the Amber force field (ff99 + bsc0 + OL3) approximates molecular interactions well enough to keep stable the unexpected conformation of the GAGU major duplex structure and the NMR structures of the duplexes containing (5'-G AG C-3') 2 , (5'-A AG U-3') 2 , and (5'-U AG G-3') 2 internal loops. One-microsecond simulations were repeated four times for each of the duplexes starting in their NMR conformations. With the exception of (5'-UAGG-3') 2 , equivalent simulations were also run starting with alternative conformations. Results indicate that the Amber force field keeps the NMR conformations of the duplexes stable for at least 1 µsec. They also demonstrate an unexpected minor conformation for the (5'-GAGU-3') 2 loop that is consistent with newly measured NMR spectra of duplexes with natural and modified nucleotides. Thus, unrestrained simulations led to the determination of the previously unknown minor conformation. The stability of the native (5'-GAGU-3') 2 internal loop as compared to other loops can be explained by changes in hydrogen bonding and stacking as the flanking bases are changed. © 2018 Spasic et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Time-Resolved Magnetic Field Effects Distinguish Loose Ion Pairs from Exciplexes

PubMed Central

2013-01-01

We describe the experimental investigation of time-resolved magnetic field effects in exciplex-forming organic donor–acceptor systems. In these systems, the photoexcited acceptor state is predominantly deactivated by bimolecular electron transfer reactions (yielding radical ion pairs) or by direct exciplex formation. The delayed fluorescence emitted by the exciplex is magnetosensitive if the reaction pathway involves loose radical ion pair states. This magnetic field effect results from the coherent interconversion between the electronic singlet and triplet radical ion pair states as described by the radical pair mechanism. By monitoring the changes in the exciplex luminescence intensity when applying external magnetic fields, details of the reaction mechanism can be elucidated. In this work we present results obtained with the fluorophore-quencher pair 9,10-dimethylanthracene/N,N-dimethylaniline (DMA) in solvents of systematically varied permittivity. A simple theoretical model is introduced that allows discriminating the initial state of quenching, viz., the loose ion pair and the exciplex, based on the time-resolved magnetic field effect. The approach is validated by applying it to the isotopologous fluorophore-quencher pairs pyrene/DMA and pyrene-d10/DMA. We detect that both the exciplex and the radical ion pair are formed during the initial quenching stage. Upon increasing the solvent polarity, the relative importance of the distant electron transfer quenching increases. However, even in comparably polar media, the exciplex pathway remains remarkably significant. We discuss our results in relation to recent findings on the involvement of exciplexes in photoinduced electron transfer reactions. PMID:24041160

Constraints on black hole remnants

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

Giddings, S.B.

1994-01-15

One possible fate of information lost to black holes is its preservation in black hole remnants. It is argued that a type of effective field theory describes such remnants (generically referred to as informons). The general structure of such a theory is investigated and the infinite pair production problem is revisited. A toy model for remnants clarifies some of the basic issues; in particular, infinite remnant production is not suppressed simply by the large internal volumes as proposed in cornucopion scenarios. Criteria for avoiding infinite production are stated in terms of couplings in the effective theory. Such instabilities remain amore » problem barring what would be described in that theory as a strong coupling conspiracy. The relation to Euclidean calculations of cornucopion production is sketched, and potential flaws in that analysis are outlined. However, it is quite plausible that pair production of ordinary black holes (e.g., Reissner-Noerdstrom or others) is suppressed due to strong effective couplings. It also remains an open possibility that a microsopic dynamics can be found yielding an appropriate strongly coupled effective theory of neutral informons without infinite pair production.« less

Modern Quantum Field Theory II - Proceeeings of the International Colloquium

NASA Astrophysics Data System (ADS)

Das, S. R.; Mandal, G.; Mukhi, S.; Wadia, S. R.

1995-08-01

The Table of Contents for the book is as follows: * Foreword * 1. Black Holes and Quantum Gravity * Quantum Black Holes and the Problem of Time * Black Hole Entropy and the Semiclassical Approximation * Entropy and Information Loss in Two Dimensions * Strings on a Cone and Black Hole Entropy (Abstract) * Boundary Dynamics, Black Holes and Spacetime Fluctuations in Dilation Gravity (Abstract) * Pair Creation of Black Holes (Abstract) * A Brief View of 2-Dim. String Theory and Black Holes (Abstract) * 2. String Theory * Non-Abelian Duality in WZW Models * Operators and Correlation Functions in c ≤ 1 String Theory * New Symmetries in String Theory * A Look at the Discretized Superstring Using Random Matrices * The Nested BRST Structure of Wn-Symmetries * Landau-Ginzburg Model for a Critical Topological String (Abstract) * On the Geometry of Wn Gravity (Abstract) * O(d, d) Tranformations, Marginal Deformations and the Coset Construction in WZNW Models (Abstract) * Nonperturbative Effects and Multicritical Behaviour of c = 1 Matrix Model (Abstract) * Singular Limits and String Solutions (Abstract) * BV Algebra on the Moduli Spaces of Riemann Surfaces and String Field Theory (Abstract) * 3. Condensed Matter and Statistical Mechanics * Stochastic Dynamics in a Deposition-Evaporation Model on a Line * Models with Inverse-Square Interactions: Conjectured Dynamical Correlation Functions of the Calogero-Sutherland Model at Rational Couplings * Turbulence and Generic Scale Invariance * Singular Perturbation Approach to Phase Ordering Dynamics * Kinetics of Diffusion-Controlled and Ballistically-Controlled Reactions * Field Theory of a Frustrated Heisenberg Spin Chain * FQHE Physics in Relativistic Field Theories * Importance of Initial Conditions in Determining the Dynamical Class of Cellular Automata (Abstract) * Do Hard-Core Bosons Exhibit Quantum Hall Effect? (Abstract) * Hysteresis in Ferromagnets * 4. Fundamental Aspects of Quantum Mechanics and Quantum Field Theory * Finite Quantum Physics and Noncommutative Geometry * Higgs as Gauge Field and the Standard Model * Canonical Quantisation of an Off-Conformal Theory * Deterministic Quantum Mechanics in One Dimension * Spin-Statistics Relations for Topological Geons in 2+1 Quantum Gravity * Generalized Fock Spaces * Geometrical Expression for Short Distance Singularities in Field Theory * 5. Mathematics and Quantum Field Theory * Knot Invariants from Quantum Field Theories * Infinite Grassmannians and Moduli Spaces of G-Bundles * A Review of an Algebraic Geometry Approach to a Model Quantum Field Theory on a Curve (Abstract) * 6. Integrable Models * Spectral Representation of Correlation Functions in Two-Dimensional Quantum Field Theories * On Various Avatars of the Pasquier Algebra * Supersymmetric Integrable Field Theories and Eight Vertex Free Fermion Models (Abstract) * 7. Lattice Field Theory * From Kondo Model and Strong Coupling Lattice QCD to the Isgur-Wise Function * Effective Confinement from a Logarithmically Running Coupling (Abstract)

Chaotic oscillation and random-number generation based on nanoscale optical-energy transfer.

PubMed

Naruse, Makoto; Kim, Song-Ju; Aono, Masashi; Hori, Hirokazu; Ohtsu, Motoichi

2014-08-12

By using nanoscale energy-transfer dynamics and density matrix formalism, we demonstrate theoretically and numerically that chaotic oscillation and random-number generation occur in a nanoscale system. The physical system consists of a pair of quantum dots (QDs), with one QD smaller than the other, between which energy transfers via optical near-field interactions. When the system is pumped by continuous-wave radiation and incorporates a timing delay between two energy transfers within the system, it emits optical pulses. We refer to such QD pairs as nano-optical pulsers (NOPs). Irradiating an NOP with external periodic optical pulses causes the oscillating frequency of the NOP to synchronize with the external stimulus. We find that chaotic oscillation occurs in the NOP population when they are connected by an external time delay. Moreover, by evaluating the time-domain signals by statistical-test suites, we confirm that the signals are sufficiently random to qualify the system as a random-number generator (RNG). This study reveals that even relatively simple nanodevices that interact locally with each other through optical energy transfer at scales far below the wavelength of irradiating light can exhibit complex oscillatory dynamics. These findings are significant for applications such as ultrasmall RNGs.

Dynamic patterning by the Drosophila pair-rule network reconciles long-germ and short-germ segmentation

PubMed Central

2017-01-01

Drosophila segmentation is a well-established paradigm for developmental pattern formation. However, the later stages of segment patterning, regulated by the “pair-rule” genes, are still not well understood at the system level. Building on established genetic interactions, I construct a logical model of the Drosophila pair-rule system that takes into account the demonstrated stage-specific architecture of the pair-rule gene network. Simulation of this model can accurately recapitulate the observed spatiotemporal expression of the pair-rule genes, but only when the system is provided with dynamic “gap” inputs. This result suggests that dynamic shifts of pair-rule stripes are essential for segment patterning in the trunk and provides a functional role for observed posterior-to-anterior gap domain shifts that occur during cellularisation. The model also suggests revised patterning mechanisms for the parasegment boundaries and explains the aetiology of the even-skipped null mutant phenotype. Strikingly, a slightly modified version of the model is able to pattern segments in either simultaneous or sequential modes, depending only on initial conditions. This suggests that fundamentally similar mechanisms may underlie segmentation in short-germ and long-germ arthropods. PMID:28953896

Base drive circuit

DOEpatents

Lange, Arnold C.

1995-01-01

An improved base drive circuit (10) having a level shifter (24) for providing bistable input signals to a pair of non-linear delays (30, 32). The non-linear delays (30, 32) provide gate control to a corresponding pair of field effect transistors (100, 106) through a corresponding pair of buffer components (88, 94). The non-linear delays (30, 32) provide delayed turn-on for each of the field effect transistors (100, 106) while an associated pair of transistors (72, 80) shunt the non-linear delays (30, 32) during turn-off of the associated field effect transistor (100, 106).

Nonlinear conductivity of a holographic superconductor under constant electric field

NASA Astrophysics Data System (ADS)

Zeng, Hua Bi; Tian, Yu; Fan, Zheyong; Chen, Chiang-Mei

2017-02-01

The dynamics of a two-dimensional superconductor under a constant electric field E is studied by using the gauge-gravity correspondence. The pair breaking current induced by E first increases to a peak value and then decreases to a constant value at late times, where the superconducting gap goes to zero, corresponding to a normal conducting phase. The peak value of the current is found to increase linearly with respect to the electric field. Moreover, the nonlinear conductivity, defined as an average of the conductivity in the superconducting phase, scales as ˜E-2 /3 when the system is close to the critical temperature Tc, which agrees with predictions from solving the time-dependent Ginzburg-Landau equation. Away from Tc, the E-2 /3 scaling of the conductivity still holds when E is large.

Electron pairing without superconductivity

NASA Astrophysics Data System (ADS)

Levy, Jeremy

Strontium titanate (SrTiO3) is the first and best known superconducting semiconductor. It exhibits an extremely low carrier density threshold for superconductivity, and possesses a phase diagram similar to that of high-temperature superconductors--two factors that suggest an unconventional pairing mechanism. Despite sustained interest for 50 years, direct experimental insight into the nature of electron pairing in SrTiO3 has remained elusive. Here we perform transport experiments with nanowire-based single-electron transistors at the interface between SrTiO3 and a thin layer of lanthanum aluminate, LaAlO3. Electrostatic gating reveals a series of two-electron conductance resonances--paired electron states--that bifurcate above a critical pairing field Bp of about 1-4 tesla, an order of magnitude larger than the superconducting critical magnetic field. For magnetic fields below Bp, these resonances are insensitive to the applied magnetic field; for fields in excess of Bp, the resonances exhibit a linear Zeeman-like energy splitting. Electron pairing is stable at temperatures as high as 900 millikelvin, well above the superconducting transition temperature (about 300 millikelvin). These experiments demonstrate the existence of a robust electronic phase in which electrons pair without forming a superconducting state. Key experimental signatures are captured by a model involving an attractive Hubbard interaction that describes real-space electron pairing as a precursor to superconductivity. Support from AFOSR, ONR, ARO, NSF, DOE and NSSEFF is gratefully acknowledged.

On Electron-Positron Pair Production by a Spatially Inhomogeneous Electric Field

NASA Astrophysics Data System (ADS)

Chervyakov, A.; Kleinert, H.

2018-05-01

A detailed analysis of electron-positron pair creation induced by a spatially non-uniform and static electric field from vacuum is presented. A typical example is provided by the Sauter potential. For this potential, we derive the analytic expressions for vacuum decay and pair production rate accounted for the entire range of spatial variations. In the limit of a sharp step, we recover the divergent result due to the singular electric field at the origin. The limit of a constant field reproduces the classical result of Euler, Heisenberg and Schwinger, if the latter is properly averaged over the width of a spatial variation. The pair production by the Sauter potential is described for different regimes from weak to strong fields. For all these regimes, the locally constant-field rate is shown to be the upper limit.

Compressor Stator Time-Variant Aerodynamic Response to Upstream Rotor Wakes.

DTIC Science & Technology

1976-11-01

periodic varia t i ons in pressure , velocity and flow direction in the exit field of an upstream element , wh i ch appea r as temporall y vary ing in a...compressor features blad i ng (42 rotor blades and 40 stator vanes , NACA 65 F Series ) that is aerodynamicall y l oaded to levels that are typical of...measurements were accom- — p lished by instrumenting a pair of the NACA Series 65 stator — vanes with flush mounted Ku lite thin -line des i gn dynamic

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

Wang, Yujie; Gong, Sha; Wang, Zhen

The thermodynamic and kinetic parameters of an RNA base pair were obtained through a long-time molecular dynamics simulation of the opening-closing switch process of the base pair near its melting temperature. The thermodynamic parameters were in good agreement with the nearest-neighbor model. The opening rates showed strong temperature dependence, however, the closing rates showed only weak temperature dependence. The transition path time was weakly temperature dependent and was insensitive to the energy barrier. The diffusion constant exhibited super-Arrhenius behavior. The free energy barrier of breaking a single base stack results from the enthalpy increase, ΔH, caused by the disruption ofmore » hydrogen bonding and base-stacking interactions. The free energy barrier of base pair closing comes from the unfavorable entropy loss, ΔS, caused by the restriction of torsional angles. These results suggest that a one-dimensional free energy surface is sufficient to accurately describe the dynamics of base pair opening and closing, and the dynamics are Brownian.« less

Dynamically Close Pairs of Galaxies Selected in the NIR

NASA Astrophysics Data System (ADS)

Keenan, Ryan C.; Foucaud, Sebastien; De Propris, Roberto; Lin, Jing-Hua

2013-07-01

Studies of dynamically close pairs of galaxies can serve as a powerful probe of the galaxy merger rate and its evolution. Here we present a large sample of dynamically close pairs of galaxies selected in the K-band from the UKIDSS LAS. These data span ~ 175 deg2 on the sky in the 2dFGRS equatorial region (10 h < RA < 14h). Combining the 2dFGRS redshifts with those from the SDSS, our K-band selected catalog is > 90% spectroscopically complete at K AB < 16.4. In this study, we focus on quantifying the relative contributions of wet, dry, and mixed mergers to the stellar mass buildup of galaxies over the past 1-2 Gyr.

Complex conductance of ultrathin La 2-xSr xCuO 4 films and heterostructures

DOE PAGES

V. A. Gasparov; Bozovic, I.

2015-10-23

We used atomic-layer molecular beam epitaxy to synthesize bilayers of a cuprate metal (La 1.55Sr 0.45CuO 4) and a cuprate insulator (La 2CuO 4), in which each layer is just one unit cells thick. We have studied the magnetic field and temperature dependence of the complex sheet conductance, σ(ω), of these films. Experiments have been carried out at frequencies between 2 and 50 MHz using the single-spiral coil technique. We found that: (i) the inductive response starts at ΔT = 3 K lower temperatures than Re σ(T), which in turn is characterized by a peak close to the transition, (ii)more » this shift is almost constant with magnetic field up to 14 mT; (iii) ΔT increases sharply up to 4 K at larger fields and becomes constant up to 8 T; (iv) the vortexdiffusion constant D(T) is not linear with T at low temperatures as in the case of free vortices, but is rather exponential due to pinning of vortex cores, and (v) the dynamic Berezinski–Kosterlitz–Thouless (BKT) transition temperature occurs at the point where Y=(l ω/ξ+) 2 = 1. As a result, our experimental results can be described well by the extended dynamic theory of the BKT transition and dynamics of bound vortex–antivortex pairs with short separation lengths.« less

Tracking the coherent generation of polaron pairs in conjugated polymers

NASA Astrophysics Data System (ADS)

de Sio, Antonietta; Troiani, Filippo; Maiuri, Margherita; Réhault, Julien; Sommer, Ephraim; Lim, James; Huelga, Susana F.; Plenio, Martin B.; Rozzi, Carlo Andrea; Cerullo, Giulio; Molinari, Elisa; Lienau, Christoph

2016-12-01

The optical excitation of organic semiconductors not only generates charge-neutral electron-hole pairs (excitons), but also charge-separated polaron pairs with high yield. The microscopic mechanisms underlying this charge separation have been debated for many years. Here we use ultrafast two-dimensional electronic spectroscopy to study the dynamics of polaron pair formation in a prototypical polymer thin film on a sub-20-fs time scale. We observe multi-period peak oscillations persisting for up to about 1 ps as distinct signatures of vibronic quantum coherence at room temperature. The measured two-dimensional spectra show pronounced peak splittings revealing that the elementary optical excitations of this polymer are hybridized exciton-polaron-pairs, strongly coupled to a dominant underdamped vibrational mode. Coherent vibronic coupling induces ultrafast polaron pair formation, accelerates the charge separation dynamics and makes it insensitive to disorder. These findings open up new perspectives for tailoring light-to-current conversion in organic materials.

Ion acoustic shock wave in collisional equal mass plasma

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

Adak, Ashish, E-mail: ashish-adak@yahoo.com; Ghosh, Samiran, E-mail: sran-g@yahoo.com; Chakrabarti, Nikhil, E-mail: nikhil.chakrabarti@saha.ac.in

The effect of ion-ion collision on the dynamics of nonlinear ion acoustic wave in an unmagnetized pair-ion plasma has been investigated. The two-fluid model has been used to describe the dynamics of both positive and negative ions with equal masses. It is well known that in the dynamics of the weakly nonlinear wave, the viscosity mediates wave dissipation in presence of weak nonlinearity and dispersion. This dissipation is responsible for the shock structures in pair-ion plasma. Here, it has been shown that the ion-ion collision in presence of collective phenomena mediated by the plasma current is the source of dissipationmore » that causes the Burgers' term which is responsible for the shock structures in equal mass pair-ion plasma. The dynamics of the weakly nonlinear wave is governed by the Korteweg-de Vries Burgers equation. The analytical and numerical investigations revealed that the ion acoustic wave exhibits both oscillatory and monotonic shock structures depending on the frequency of ion-ion collision parameter. The results have been discussed in the context of the fullerene pair-ion plasma experiments.« less

Chemical compass model of avian magnetoreception.

PubMed

Maeda, Kiminori; Henbest, Kevin B; Cintolesi, Filippo; Kuprov, Ilya; Rodgers, Christopher T; Liddell, Paul A; Gust, Devens; Timmel, Christiane R; Hore, P J

2008-05-15

Approximately 50 species, including birds, mammals, reptiles, amphibians, fish, crustaceans and insects, are known to use the Earth's magnetic field for orientation and navigation. Birds in particular have been intensively studied, but the biophysical mechanisms that underlie the avian magnetic compass are still poorly understood. One proposal, based on magnetically sensitive free radical reactions, is gaining support despite the fact that no chemical reaction in vitro has been shown to respond to magnetic fields as weak as the Earth's ( approximately 50 muT) or to be sensitive to the direction of such a field. Here we use spectroscopic observation of a carotenoid-porphyrin-fullerene model system to demonstrate that the lifetime of a photochemically formed radical pair is changed by application of < or =50 microT magnetic fields, and to measure the anisotropic chemical response that is essential for its operation as a chemical compass sensor. These experiments establish the feasibility of chemical magnetoreception and give insight into the structural and dynamic design features required for optimal detection of the direction of the Earth's magnetic field.

d -wave superconductivity in the presence of nearest-neighbor Coulomb repulsion

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

Jiang, M.; Hahner, U. R.; Schulthess, T. C.

Dynamic cluster quantum Monte Carlo calculations for a doped two-dimensional extended Hubbard model are used to study the stability and dynamics of d-wave pairing when a nearest-neighbor Coulomb repulsion V is present in addition to the on-site Coulomb repulsion U. We find that d-wave pairing and the superconducting transition temperature Tc are only weakly suppressed as long as V does not exceed U/2. This stability is traced to the strongly retarded nature of pairing that allows the d-wave pairs to minimize the repulsive effect of V. When V approaches U/2, large momentum charge fluctuations are found to become important andmore » to give rise to a more rapid suppression of d-wave pairing and T c than for smaller V.« less

A criterion for pure pair-ion plasmas and the role of quasineutrality in nonlinear dynamics

NASA Astrophysics Data System (ADS)

Saleem, H.

2007-01-01

A criterion is presented to decide whether a produced plasma can be called a pure pair-ion plasma or not. The theory is discussed in the light of recent experiments which claim that a pure pair-ion fullerene (C60±) plasma has been produced. It is also shown that the ion acoustic wave is replaced by the pair ion convective cell (PPCC) mode as the electron density becomes vanishingly small in a magnetized plasma comprised of positive and negative ions. The nonlinear dynamics of pure pair plasmas is described by two coupled equations which have no analog in electron-ion plasmas. In a stationary frame, it becomes similar to the Hasegawa-Mima equation but does not contain drift waves and ion acoustic waves.

SPATIAL DISTRIBUTION OF PAIR PRODUCTION OVER THE PULSAR POLAR CAP

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

Belyaev, Mikhail A.; Parfrey, Kyle, E-mail: mbelyaev@berkeley.edu

2016-10-20

Using an analytic, axisymmetric approach that includes general relativity, coupled to a condition for pair production deduced from simulations, we derive general results about the spatial distribution of pair-producing field lines over the pulsar polar cap. In particular, we show that pair production on magnetic field lines operates over only a fraction of the polar cap for an aligned rotator for general magnetic field configurations, assuming the magnetic field varies spatially on a scale that is larger than the size of the polar cap. We compare our result to force-free simulations of a pulsar with a dipole surface field andmore » find excellent agreement. Our work has implications for first-principles simulations of pulsar magnetospheres and for explaining observations of pulsed radio and high-energy emission.« less

Tunable multiple emissions in manganese-concentrated sulfide through simultaneous tailoring of Mn-site coordination and Mn-Mn pair geometry

NASA Astrophysics Data System (ADS)

Chen, Zitao; Song, Enhai; Ye, Shi; Zhang, Qinyuan

2017-12-01

In contrast to generally single-band visible emission feature from Mn2+, simultaneous visible (VIS) and near-infrared (NIR) multiple emissions are demonstrated in Mn2+ concentrated sulfide (MnS) by only involving a single crystallographic site. Upon varying the Mn2+-site coordination and/or Mn-Mn pairs geometry in different structural MnS, the multiple emissions from divalent manganese can be easily tuned from 575 to 720 nm (VIS) or from 880 to 900 or 1380 nm (NIR), respectively. The excitation spectroscopy and the luminescent decay, together with crystal structural analyses, are employed to investigate the electronic transition and the excited state dynamics of these Mn2+ concentrated systems. It is found that the VIS and NIR emissions can be ascribed to the isolated Mn2+ ion and exchange coupled Mn-Mn pair center, respectively. The effect of crystal field and bridging geometry, as well as temperature on the exchange coupled Mn2+ pairs NIR emissive center, is also investigated in detail. This work not only provides keen insights into the de-excitation pathway of Mn2+-concentrated material, but also offers the possibilities of designing a novel NIR emitting source for various photonic applications.

Li + solvation and kinetics of Li +–BF 4 -/PF 6 - ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

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

Chang, Tsun-Mei; Dang, Liem X.

Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li+ and the dissociation kinetics of ion pairs Li+-[BF4] and Li+-[PF6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux; Impey, Madden, and McDonald approaches; and Grote-Hynes theory. We found the residence times of EC around Li+ ions varied from 70 to 450 ps, depending on the correction method used. We found the relaxation times changed significantlymore » from Li+-[BF4] to Li+-[PF6] ion pairs in EC. Our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influence the dissociation kinetics of ion pairing. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

NASA Astrophysics Data System (ADS)

Fyta, Maria; Netz, Roland R.

2012-03-01

Using molecular dynamics (MD) simulations in conjunction with the SPC/E water model, we optimize ionic force-field parameters for seven different halide and alkali ions, considering a total of eight ion-pairs. Our strategy is based on simultaneous optimizing single-ion and ion-pair properties, i.e., we first fix ion-water parameters based on single-ion solvation free energies, and in a second step determine the cation-anion interaction parameters (traditionally given by mixing or combination rules) based on the Kirkwood-Buff theory without modification of the ion-water interaction parameters. In doing so, we have introduced scaling factors for the cation-anion Lennard-Jones (LJ) interaction that quantify deviations from the standard mixing rules. For the rather size-symmetric salt solutions involving bromide and chloride ions, the standard mixing rules work fine. On the other hand, for the iodide and fluoride solutions, corresponding to the largest and smallest anion considered in this work, a rescaling of the mixing rules was necessary. For iodide, the experimental activities suggest more tightly bound ion pairing than given by the standard mixing rules, which is achieved in simulations by reducing the scaling factor of the cation-anion LJ energy. For fluoride, the situation is different and the simulations show too large attraction between fluoride and cations when compared with experimental data. For NaF, the situation can be rectified by increasing the cation-anion LJ energy. For KF, it proves necessary to increase the effective cation-anion Lennard-Jones diameter. The optimization strategy outlined in this work can be easily adapted to different kinds of ions.

Dynamics of vortex penetration, jumpwise instabilities, and nonlinear surface resistance of type-II superconductors in strong rf fields

NASA Astrophysics Data System (ADS)

Gurevich, A.; Ciovati, G.

2008-03-01

We consider the nonlinear dynamics of a single vortex in a superconductor in a strong rf magnetic field B0sinωt . Using the London theory, we calculate the dissipated power Q(B0,ω) and the transient time scales of vortex motion. For the linear Bardeen-Stephen viscous drag force, vortex velocities reach unphysically high values during vortex penetration through the oscillating surface barrier. It is shown that penetration of a single vortex through the ac surface barrier always involves penetration of an antivortex and the subsequent annihilation of the vortex-antivortex pairs. Using the nonlinear Larkin-Ovchinnikov (LO) viscous drag force at higher vortex velocities v(t) results in a jumpwise vortex penetration through the surface barrier and a significant increase of the dissipated power. We calculate the effect of dissipation on the nonlinear vortex viscosity η(v) and the rf vortex dynamics and show that it can also result in the LO-type behavior, instabilities, and thermal localization of penetrating vortex channels. We propose a thermal feedback model of η(v) , which not only results in the LO dependence of η(v) for a steady-state motion, but also takes into account retardation of the temperature field around a rapidly accelerating vortex and a long-range interaction with the surface. We also address the effect of pinning on the nonlinear rf vortex dynamics and the effect of trapped magnetic flux on the surface resistance Rs calculated as a function of rf frequency and field. It is shown that trapped flux can result in a temperature-independent residual resistance Ri at low T and a hysteretic low-field dependence of Ri(B0) , which can decrease as B0 is increased, reaching a minimum at B0 much smaller than the thermodynamic critical field Bc . We propose that cycling of the rf field can reduce Ri due to rf annealing of the magnetic flux which is pumped out by the rf field from a thin surface layer of the order of the London penetration depth.

AB INITIO PULSAR MAGNETOSPHERE: THREE-DIMENSIONAL PARTICLE-IN-CELL SIMULATIONS OF OBLIQUE PULSARS

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

Philippov, Alexander A.; Spitkovsky, Anatoly; Cerutti, Benoit, E-mail: sashaph@princeton.edu

2015-03-01

We present “first-principles” relativistic particle-in-cell simulations of the oblique pulsar magnetosphere with pair formation. The magnetosphere starts to form with particles extracted from the surface of the neutron star. These particles are accelerated by surface electric fields and emit photons capable of producing electron–positron pairs. We inject secondary pairs at the locations of primary energetic particles whose energy exceeds the threshold for pair formation. We find solutions that are close to the ideal force-free magnetosphere with the Y-point and current sheet. Solutions with obliquities ≤40° do not show pair production in the open field line region because the local currentmore » density along the magnetic field is below the Goldreich–Julian value. The bulk outflow in these solutions is charge-separated, and pair formation happens in the current sheet and return current layer only. Solutions with higher inclinations show pair production in the open field line region, with high multiplicity of the bulk flow and the size of the pair-producing region increasing with inclination. We observe the spin-down of the star to be comparable to MHD model predictions. The magnetic dissipation in the current sheet ranges between 20% for the aligned rotator and 3% for the orthogonal rotator. Our results suggest that for low obliquity neutron stars with suppressed pair formation at the light cylinder, the presence of phenomena related to pair activity in the bulk of the polar region, e.g., radio emission, may crucially depend on the physics beyond our simplified model, such as the effects of curved spacetime or multipolar surface fields.« less

The delineation and interpretation of the earth's gravity field

NASA Technical Reports Server (NTRS)

Marsh, Bruce D.

1988-01-01

A series of fluid dynamical experiments in variable viscosity fluid have been made and are in progress to study: (1) the onset of small scale convection relative to lithosphere growth rate; (2) the influence of paired fracture zones in modulating the horizontal scale of small scale convection; (3) the influence of the mantle vertical viscosity structure on determing the mode of small scale convection; and (4) the 3-D and temporal evolution of flows beneath a high viscosity lid. These experiments extend and amplify the present experimental work that has produced small scale convection beneath a downward-moving solidification front. Rapid growth of a high viscosity lid stifles the early onset of convection such that convection only begins once the lithosphere is older than a certain minimum age. The interplay of this convection with both the structure of the lithosphere and mantle provide a fertile field of investigation into the origin of geoid, gravity, and topographic anomalies in the central Pacific. These highly correlated fields of intermediate wavelength (approximately 200 to 2000 km), but not the larger wavelengths. It is the ultimate, dynamic origin of this class of anomalies that is sought in this investigation.

Possible field-tuned superconductor-insulator transition in high-Tc superconductors: implications for pairing at high magnetic fields.

PubMed

Steiner, M A; Boebinger, G; Kapitulnik, A

2005-03-18

The behavior of some high temperature superconductors (HTSC), such as La(2-x)Sr(x)CuO(4) and Bi(2)Sr(2-x)La(x)CuO(6 + delta), at very high magnetic fields, is similar to that of thin films of amorphous InOx near the magnetic-field-tuned superconductor-insulator transition. Analyzing the InOx data at high fields in terms of persisting local pairing amplitude, we argue by analogy that the local pairing amplitude also persists well into the dissipative state of the HTSCs, the regime commonly denoted as the "normal state" in very high magnetic field experiments.

Sex Chromosome Evolution in Amniotes: Applications for Bacterial Artificial Chromosome Libraries

PubMed Central

Janes, Daniel E.; Valenzuela, Nicole; Ezaz, Tariq; Amemiya, Chris; Edwards, Scott V.

2011-01-01

Variability among sex chromosome pairs in amniotes denotes a dynamic history. Since amniotes diverged from a common ancestor, their sex chromosome pairs and, more broadly, sex-determining mechanisms have changed reversibly and frequently. These changes have been studied and characterized through the use of many tools and experimental approaches but perhaps most effectively through applications for bacterial artificial chromosome (BAC) libraries. Individual BAC clones carry 100–200 kb of sequence from one individual of a target species that can be isolated by screening, mapped onto karyotypes, and sequenced. With these techniques, researchers have identified differences and similarities in sex chromosome content and organization across amniotes and have addressed hypotheses regarding the frequency and direction of past changes. Here, we review studies of sex chromosome evolution in amniotes and the ways in which the field of research has been affected by the advent of BAC libraries. PMID:20981143

The happy marriage between electron-phonon superconductivity and Mott physics in Cs3C60: A first-principle phase diagram

NASA Astrophysics Data System (ADS)

Capone, Massimo; Nomura, Yusuke; Sakai, Shiro; Giovannetti, Gianluca; Arita, Ryotaro

The phase diagram of doped fullerides like Cs3C60 as a function of the spacing between fullerene molecules is characterized by a first-order transition between a Mott insulator and an s-wave superconductor with a dome-shaped behavior of the critical temperature. By means of an ab-initio modeling of the bandstructure, the electron-phonon interaction and the interaction parameter and a Dynamical Mean-Field Theory solution, we reproduce the phase diagram and demonstrate that phonon superconductivity benefits from strong correlations confirming earlier model predictions. The role of correlations is manifest also in infrared measurements carried out by L. Baldassarre. The superconducting phase shares many similarities with ''exotic'' superconductors with electronic pairing, suggesting that the anomalies in the ''normal'' state, rather than the pairing glue, can be the real common element unifying a wide family of strongly correlated superconductors including cuprates and iron superconductors

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

PubMed Central

Stark, Austin C.; Andrews, Casey T.

2013-01-01

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment.

PubMed

Henriques, João; Cragnell, Carolina; Skepö, Marie

2015-07-14

An increasing number of studies using molecular dynamics (MD) simulations of unfolded and intrinsically disordered proteins (IDPs) suggest that current force fields sample conformations that are overly collapsed. Here, we study the applicability of several state-of-the-art MD force fields, of the AMBER and GROMOS variety, for the simulation of Histatin 5, a short (24 residues) cationic salivary IDP with antimicrobial and antifungal properties. The quality of the simulations is assessed in three complementary analyses: (i) protein shape and size comparison with recent experimental small-angle X-ray scattering data; (ii) secondary structure prediction; (iii) energy landscape exploration and conformational class analysis. Our results show that, indeed, standard force fields sample conformations that are too compact, being systematically unable to reproduce experimental evidence such as the scattering function, the shape of the protein as compared with the Kratky plot, and intrapeptide distances obtained through the pair distance distribution function, p(r). The consistency of this deviation suggests that the problem is not mainly due to protein-protein or water-water interactions, whose parametrization varies the most between force fields and water models. In fact, as originally proposed in [ Best et al. J. Chem. Theory Comput. 2014, 10, 5113 - 5124.], balanced protein-water interactions may be the key to solving this problem. Our simulations using this approach produce results in very good agreement with experiment.

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

PubMed

Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

2013-09-10

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

Galactic Doppelgängers: The Chemical Similarity Among Field Stars and Among Stars with a Common Birth Origin

NASA Astrophysics Data System (ADS)

Ness, M.; Rix, H.-W.; Hogg, David W.; Casey, A. R.; Holtzman, J.; Fouesneau, M.; Zasowski, G.; Geisler, D.; Shetrone, M.; Minniti, D.; Frinchaboy, Peter M.; Roman-Lopes, Alexandre

2018-02-01

We explore to what extent stars within Galactic disk open clusters resemble each other in the high-dimensional space of their photospheric element abundances and contrast this with pairs of field stars. Our analysis is based on abundances for 20 elements, homogeneously derived from APOGEE spectra (with carefully quantified uncertainties of typically 0.03 dex). We consider 90 red giant stars in seven open clusters and find that most stars within a cluster have abundances in most elements that are indistinguishable (in a {χ }2-sense) from those of the other members, as expected for stellar birth siblings. An analogous analysis among pairs of > 1000 field stars shows that highly significant abundance differences in the 20 dimensional space can be established for the vast majority of these pairs, and that the APOGEE-based abundance measurements have high discriminating power. However, pairs of field stars whose abundances are indistinguishable even at 0.03 dex precision exist: ∼0.3% of all field star pairs and ∼1.0% of field star pairs at the same (solar) metallicity [Fe/H] = 0 ± 0.02. Most of these pairs are presumably not birth siblings from the same cluster, but rather doppelgängers. Our analysis implies that “chemical tagging” in the strict sense, identifying birth siblings for typical disk stars through their abundance similarity alone, will not work with such data. However, our approach shows that abundances have extremely valuable information for probabilistic chemo-orbital modeling, and combined with velocities, we have identified new cluster members from the field.

Using NMR and molecular dynamics to link structure and dynamics effects of the universal base 8-aza, 7-deaza, N8 linked adenosine analog

PubMed Central

Spring-Connell, Alexander M.; Evich, Marina G.; Debelak, Harald; Seela, Frank; Germann, Markus W.

2016-01-01

A truly universal nucleobase enables a host of novel applications such as simplified templates for PCR primers, randomized sequencing and DNA based devices. A universal base must pair indiscriminately to each of the canonical bases with little or preferably no destabilization of the overall duplex. In reality, many candidates either destabilize the duplex or do not base pair indiscriminatingly. The novel base 8-aza-7-deazaadenine (pyrazolo[3,4-d]pyrimidin- 4-amine) N8-(2′deoxyribonucleoside), a deoxyadenosine analog (UB), pairs with each of the natural DNA bases with little sequence preference. We have utilized NMR complemented with molecular dynamic calculations to characterize the structure and dynamics of a UB incorporated into a DNA duplex. The UB participates in base stacking with little to no perturbation of the local structure yet forms an unusual base pair that samples multiple conformations. These local dynamics result in the complete disappearance of a single UB proton resonance under native conditions. Accommodation of the UB is additionally stabilized via heightened backbone conformational sampling. NMR combined with various computational techniques has allowed for a comprehensive characterization of both structural and dynamic effects of the UB in a DNA duplex and underlines that the UB as a strong candidate for universal base applications. PMID:27566150

Magnetic Polarizability of Virtual (s\\bar{s}) and (c\\bar{c}) Pairs in the Nucleon

NASA Astrophysics Data System (ADS)

Filip, Peter

2017-12-01

We suggest 3 P 0 quantum state of virtual (s\\bar{s}) pairs in the nucleon can be polarised by the internal fields permeating the volume of the nucleon (proton or neutron). Due to the quadratic Zeeman interaction, 3 P 0 wavefunction of virtual (q\\bar{q}) pairs acquires the admixture of 1 P 10 quantum state in the magnetic field, which generates the antiparallel polarization of s and \\bar{s} quarks (in the nucleon). Considering the internal magnetic fields of neutron and proton (originating from their measured magnetic dipole moments), we suggest the induced s-quark polarization in the neutron to be of the oposite direction compared to the proton case. We mention the influence of the internal chromo-magnetic fields on the quantum state of (q\\bar{q}) pairs in the nucleon and we discuss also the expected behaviour of virtual (c\\bar{c}) pairs.

Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC

PubMed Central

2017-01-01

We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. The TI calculations yield a root mean squared error (RMSE) compared to experimental data of 0.132 kBT (0.37 kJ/mol). PAC-MAC shows a RMSE of 0.151 kBT with a calculation speed being potentially 1.0 × 104 times greater than TI. OPLS-AA force field parameters are optimized using PAC-MAC based on vapor–liquid equilibrium data, instead of enthalpies of vaporization or densities. The RMSE of PAC-MAC is reduced to 0.099 kBT by optimizing 50 force field parameters. The resulting OPLS-PM force field has a comparable accuracy as the OPLS-AA force field in the calculation of mixing free energies using TI. PMID:28418655

Effect of magnetic field on the phase transition in a dusty plasma

NASA Astrophysics Data System (ADS)

Jaiswal, S.; Hall, T.; LeBlanc, S.; Mukherjee, R.; Thomas, E.

2017-11-01

The formation of a self-consistent crystalline structure is a well-known phenomenon in complex plasmas. In most experiments, the pressure and rf power are the main controlling parameters in determining the phase of the system. We have studied the effect of the externally applied magnetic field on the configuration of plasma crystals, suspended in the sheath of a radio-frequency discharge using the Magnetized Dusty Plasma Experiment device. Experiments are performed at a fixed pressure and rf power where a crystalline structure is formed within a confining ring. The magnetic field is then increased from 0 to 1.28 T. We report on the breakdown of the crystalline structure with the increasing magnetic field. The magnetic field affects the dynamics of the plasma particles and first leads to a rotation of the crystal. At a higher magnetic field, there is a radial variation (shear) in the angular velocity of the moving particles which we believe to lead to the melting of the crystal. This melting is confirmed by evaluating the variation of the pair correlation function as a function of magnetic field.

Field Model: An Object-Oriented Data Model for Fields

NASA Technical Reports Server (NTRS)

Moran, Patrick J.

2001-01-01

We present an extensible, object-oriented data model designed for field data entitled Field Model (FM). FM objects can represent a wide variety of fields, including fields of arbitrary dimension and node type. FM can also handle time-series data. FM achieves generality through carefully selected topological primitives and through an implementation that leverages the potential of templated C++. FM supports fields where the nodes values are paired with any cell type. Thus FM can represent data where the field nodes are paired with the vertices ("vertex-centered" data), fields where the nodes are paired with the D-dimensional cells in R(sup D) (often called "cell-centered" data), as well as fields where nodes are paired with edges or other cell types. FM is designed to effectively handle very large data sets; in particular FM employs a demand-driven evaluation strategy that works especially well with large field data. Finally, the interfaces developed for FM have the potential to effectively abstract field data based on adaptive meshes. We present initial results with a triangular adaptive grid in R(sup 2) and discuss how the same design abstractions would work equally well with other adaptive-grid variations, including meshes in R(sup 3).

Chromosome dynamics in meiotic prophase I in plants.

PubMed

Ronceret, A; Pawlowski, W P

2010-07-01

Early stages of meiotic prophase are characterized by complex and dramatic chromosome dynamics. Chromosome behavior during this period is associated with several critical meiotic processes that take place at the molecular level, such as recombination and homologous chromosome recognition and pairing. Studies to characterize specific patterns of chromosome dynamics and to identify their exact roles in the progression of meiotic prophase are only just beginning in plants. These studies are facilitated by advances in imaging technology in the recent years, including development of ultra-resolution three-dimensional and live microscopy methods. Studies conducted so far indicate that different chromosome regions exhibit different dynamics patterns in early prophase. In many species telomeres cluster at the nuclear envelope at the beginning of zygotene forming the telomere bouquet. The bouquet has been traditionally thought to facilitate chromosome pairing by bringing chromosome ends into close proximity, but recent studies suggest that its main role may rather be facilitating rapid movements of chromosomes during zygotene. In some species, including wheat and Arabidopsis, there is evidence that centromeres form pairs (couple) before the onset of pairing of chromosome arms. While significant advances have been achieved in elucidating the patterns of chromosome behavior in meiotic prophase I, factors controlling chromosome dynamics are still largely unknown and require further studies. Copyright 2010 S. Karger AG, Basel.

Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities

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

Banerjee, Atreyee; Nandi, Manoj Kumar; Bhattacharyya, Sarika Maitra, E-mail: mb.sarika@ncl.res.in

2016-07-21

In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in thismore » paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density.« less

Field and lab conditions alter microbial enzyme and biomass dynamics driving decomposition of the same leaf litter

PubMed Central

Rinkes, Zachary L.; Sinsabaugh, Robert L.; Moorhead, Daryl L.; Grandy, A. Stuart; Weintraub, Michael N.

2013-01-01

Fluctuations in climate and edaphic factors influence field decomposition rates and preclude a complete understanding of how microbial communities respond to plant litter quality. In contrast, laboratory microcosms isolate the intrinsic effects of litter chemistry and microbial community from extrinsic effects of environmental variation. Used together, these paired approaches provide mechanistic insights to decomposition processes. In order to elucidate the microbial mechanisms underlying how environmental conditions alter the trajectory of decay, we characterized microbial biomass, respiration, enzyme activities, and nutrient dynamics during early (<10% mass loss), mid- (10–40% mass loss), and late (>40% mass loss) decay in parallel field and laboratory litter bag incubations for deciduous tree litters with varying recalcitrance (dogwood < maple < maple-oak mixture < oak). In the field, mass loss was minimal (<10%) over the first 50 days (January–February), even for labile litter types, despite above-freezing soil temperatures and adequate moisture during these winter months. In contrast, microcosms displayed high C mineralization rates in the first week. During mid-decay, the labile dogwood and maple litters in the field had higher mass loss per unit enzyme activity than the lab, possibly due to leaching of soluble compounds. Microbial biomass to litter mass (B:C) ratios peaked in the field during late decay, but B:C ratios declined between mid- and late decay in the lab. Thus, microbial biomass did not have a consistent relationship with litter quality between studies. Higher oxidative enzyme activities in oak litters in the field, and higher nitrogen (N) accumulation in the lab microcosms occurred in late decay. We speculate that elevated N suppressed fungal activity and/or biomass in microcosms. Our results suggest that differences in microbial biomass and enzyme dynamics alter the decay trajectory of the same leaf litter under field and lab conditions. PMID:24027563

Cortical geometry as a determinant of brain activity eigenmodes: Neural field analysis

NASA Astrophysics Data System (ADS)

Gabay, Natasha C.; Robinson, P. A.

2017-09-01

Perturbation analysis of neural field theory is used to derive eigenmodes of neural activity on a cortical hemisphere, which have previously been calculated numerically and found to be close analogs of spherical harmonics, despite heavy cortical folding. The present perturbation method treats cortical folding as a first-order perturbation from a spherical geometry. The first nine spatial eigenmodes on a population-averaged cortical hemisphere are derived and compared with previous numerical solutions. These eigenmodes contribute most to brain activity patterns such as those seen in electroencephalography and functional magnetic resonance imaging. The eigenvalues of these eigenmodes are found to agree with the previous numerical solutions to within their uncertainties. Also in agreement with the previous numerics, all eigenmodes are found to closely resemble spherical harmonics. The first seven eigenmodes exhibit a one-to-one correspondence with their numerical counterparts, with overlaps that are close to unity. The next two eigenmodes overlap the corresponding pair of numerical eigenmodes, having been rotated within the subspace spanned by that pair, likely due to second-order effects. The spatial orientations of the eigenmodes are found to be fixed by gross cortical shape rather than finer-scale cortical properties, which is consistent with the observed intersubject consistency of functional connectivity patterns. However, the eigenvalues depend more sensitively on finer-scale cortical structure, implying that the eigenfrequencies and consequent dynamical properties of functional connectivity depend more strongly on details of individual cortical folding. Overall, these results imply that well-established tools from perturbation theory and spherical harmonic analysis can be used to calculate the main properties and dynamics of low-order brain eigenmodes.

The Effects of Bursty Bulk Flows on Global-Scale Current Systems

NASA Astrophysics Data System (ADS)

Yu, Y.; Cao, J.; Fu, H.; Lu, H.; Yao, Z.

2017-12-01

Using a global magnetospheric MHD model coupled with a kinetic ring current model, we investigate the effects of magnetotail dynamics, particularly the earthward bursty bulk flows (BBFs) produced by the tail reconnection, on the global-scale current systems. The simulation results indicate that after BBFs brake around X = -10 RE due to the dipolar "magnetic wall," vortices are generated on the edge of the braking region and inside the inner magnetosphere. Each pair of vortex in the inner magnetosphere disturbs the westward ring current to arc radially inward as well as toward high latitudes. The resultant pressure gradient on the azimuthal direction induces region-1 sense field-aligned component from the ring current, which eventually is diverted into the ionosphere at high latitudes, giving rise to a pair of field-aligned current (FAC) eddies in the ionosphere. On the edge of the flow braking region where vortices also emerge, a pair of region-1 sense FACs arises, diverted fromthe cross-tail duskward current, generating a substorm current wedge. This is again attributed to the increase of thermal pressure ahead of the bursty flows turning azimuthally. It is further found that when multiple BBFs, despite their localization, continually and rapidly impinge on the "wall," carrying sufficient tail plasma sheet population toward the Earth, they can lead to the formation of a new ring current. These results indicate the important role that BBFs play in bridging the tail and the inner magnetosphere ring current and bring new insight into the storm-substorm relation.

The effects of bursty bulk flows on global-scale current systems

NASA Astrophysics Data System (ADS)

Yu, Yiqun; Cao, Jinbin; Fu, Huishan; Lu, Haoyu; Yao, Zhonghua

2017-06-01

Using a global magnetospheric MHD model coupled with a kinetic ring current model, we investigate the effects of magnetotail dynamics, particularly the earthward bursty bulk flows (BBFs) produced by the tail reconnection, on the global-scale current systems. The simulation results indicate that after BBFs brake around X = -10 RE due to the dipolar "magnetic wall," vortices are generated on the edge of the braking region and inside the inner magnetosphere. Each pair of vortex in the inner magnetosphere disturbs the westward ring current to arc radially inward as well as toward high latitudes. The resultant pressure gradient on the azimuthal direction induces region-1 sense field-aligned component from the ring current, which eventually is diverted into the ionosphere at high latitudes, giving rise to a pair of field-aligned current (FAC) eddies in the ionosphere. On the edge of the flow braking region where vortices also emerge, a pair of region-1 sense FACs arises, diverted from the cross-tail duskward current, generating a substorm current wedge. This is again attributed to the increase of thermal pressure ahead of the bursty flows turning azimuthally. It is further found that when multiple BBFs, despite their localization, continually and rapidly impinge on the "wall," carrying sufficient tail plasma sheet population toward the Earth, they can lead to the formation of a new ring current. These results indicate the important role that BBFs play in bridging the tail and the inner magnetosphere ring current and bring new insight into the storm-substorm relation.

A cumulant functional for static and dynamic correlation

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

Hollett, Joshua W., E-mail: j.hollett@uwinnipeg.ca; Department of Chemistry, University of Manitoba, Winnipeg, Manitoba R3T 2N2; Hosseini, Hessam

A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H{sub 2}, LiH, and N{sub 2} with equilibrium bond lengths and dissociationmore » energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F{sub 2}, mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional.« less

Solvation structures and dynamics of alkaline earth metal halides in supercritical water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Keshri, Sonanki; Mandal, Ratnamala; Tembe, B. L.

2016-09-01

Constrained molecular dynamics simulations of alkaline earth metal halides have been carried out to investigate their structural and dynamical properties in supercritical water. Potentials of mean force (PMFs) for all the alkaline earth metal halides in supercritical water have been computed. Contact ion pairs (CIPs) are found to be more stable than all other configurations of the ion pairs except for MgI2 where solvent shared ion pair (SShIP) is more stable than the CIP. There is hardly any difference in the PMFs between the M2+ (M = Mg, Ca, Sr, Ba) and the X- (X = F, Cl, Br, I) ions whether the second X- ion is present in the first coordination shell of the M2+ ion or not. The solvent molecules in the solvation shells diffuse at a much slower rate compared to the bulk. Orientational distribution functions of solvent molecules are sharper for smaller ions.

Dynamics and Instabilities of Vortex Pairs

NASA Astrophysics Data System (ADS)

Leweke, Thomas; Le Dizès, Stéphane; Williamson, Charles H. K.

2016-01-01

This article reviews the characteristics and behavior of counter-rotating and corotating vortex pairs, which are seemingly simple flow configurations yet immensely rich in phenomena. Since the reviews in this journal by Widnall (1975) and Spalart (1998) , who studied the fundamental structure and dynamics of vortices and airplane trailing vortices, respectively, there have been many analytical, computational, and experimental studies of vortex pair flows. We discuss two-dimensional dynamics, including the merging of same-sign vortices and the interaction with the mutually induced strain, as well as three-dimensional displacement and core instabilities resulting from this interaction. Flows subject to combined instabilities are also considered, in particular the impingement of opposite-sign vortices on a ground plane. We emphasize the physical mechanisms responsible for the flow phenomena and clearly present the key results that are useful to the reader for predicting the dynamics and instabilities of parallel vortices.

Role of temperature on static correlational properties in a spin-polarized electron gas

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

Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in; Kumar, Krishan

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with themore » simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.« less

Deconstructing Free Energies in the Law of Matching Water Affinities.

PubMed

Shi, Yu; Beck, Thomas

2017-03-09

The law of matching water affinities (LMWA) is explored in classical molecular dynamics simulations of several alkali halide ion pairs, spanning the size range from small kosmotropes to large chaotropes. The ion-ion potentials of mean force (PMFs) are computed using three methods: the local molecular field theory (LMFT), the weighted histogram analysis method (WHAM), and integration of the average force. All three methods produce the same total PMF for a given ion pair. In addition, LMFT-based partitioning into van der Waals and local and far-field electrostatic free energies and assessment of the enthalpic, entropic, and ion-water components yield insights into the origins of the observed free energy profiles in water. The results highlight the importance of local electrostatic interactions in determining the shape of the PMFs, while longer-ranged interactions enhance the overall ion-ion attraction, as expected in a dielectric continuum model. The association equilibrium constants are estimated from the smooth WHAM curves and compared to available experimental conductance data. By examining the variations in the average hydration numbers of ions with ion-ion distance, a correlation of the water structure in the hydration shells with the free energy features is found.

Vertical Soil Profiling Using a Galvanic Contact Resistivity Scanning Approach

PubMed Central

Pan, Luan; Adamchuk, Viacheslav I.; Prasher, Shiv; Gebbers, Robin; Taylor, Richard S.; Dabas, Michel

2014-01-01

Proximal sensing of soil electromagnetic properties is widely used to map spatial land heterogeneity. The mapping instruments use galvanic contact, capacitive coupling or electromagnetic induction. Regardless of the type of instrument, the geometrical configuration between signal transmitting and receiving elements typically defines the shape of the depth response function. To assess vertical soil profiles, many modern instruments use multiple transmitter-receiver pairs. Alternatively, vertical electrical sounding can be used to measure changes in apparent soil electrical conductivity with depth at a specific location. This paper examines the possibility for the assessment of soil profiles using a dynamic surface galvanic contact resistivity scanning approach, with transmitting and receiving electrodes configured in an equatorial dipole-dipole array. An automated scanner system was developed and tested in agricultural fields with different soil profiles. While operating in the field, the distance between current injecting and measuring pairs of rolling electrodes was varied continuously from 40 to 190 cm. The preliminary evaluation included a comparison of scan results from 20 locations to shallow (less than 1.2 m deep) soil profiles and to a two-layer soil profile model defined using an electromagnetic induction instrument. PMID:25057135

Emergence of entanglement with temperature and time in factorization-surface states

NASA Astrophysics Data System (ADS)

Chanda, Titas; Das, Tamoghna; Sadhukhan, Debasis; Pal, Amit Kumar; SenDe, Aditi; Sen, Ujjwal

2018-01-01

There exist zero-temperature states in quantum many-body systems that are fully factorized, thereby possessing vanishing entanglement, and hence being of no use as resource in quantum information processing tasks. Such states can become useful for quantum protocols when the temperature of the system is increased, and when the system is allowed to evolve under either the influence of an external environment, or a closed unitary evolution driven by its own Hamiltonian due to a sudden change in the system parameters. Using the one-dimensional anisotropic XY model in a uniform and an alternating transverse magnetic field, we show that entanglement of the thermal states, corresponding to the factorization points in the space of the system parameters, revives once or twice with increasing temperature. We also study the closed unitary evolution of the quantum spin chain driven out of equilibrium when the external magnetic fields are turned off, and show that considerable entanglement is generated during the dynamics, when the initial state has vanishing entanglement. Interestingly, we find that creation of entanglement for a pair of spins is possible when the system is made open to an external heat bath, interacting with the system through that spin-pair via a repetitive quantum interaction.

Exact solution of mean-field plus an extended T = 1 nuclear pairing Hamiltonian in the seniority-zero symmetric subspace

NASA Astrophysics Data System (ADS)

Pan, Feng; Ding, Xiaoxue; Launey, Kristina D.; Dai, Lianrong; Draayer, Jerry P.

2018-05-01

An extended pairing Hamiltonian that describes multi-pair interactions among isospin T = 1 and angular momentum J = 0 neutron-neutron, proton-proton, and neutron-proton pairs in a spherical mean field, such as the spherical shell model, is proposed based on the standard T = 1 pairing formalism. The advantage of the model lies in the fact that numerical solutions within the seniority-zero symmetric subspace can be obtained more easily and with less computational time than those calculated from the mean-field plus standard T = 1 pairing model. Thus, large-scale calculations within the seniority-zero symmetric subspace of the model is feasible. As an example of the application, the average neutron-proton interaction in even-even N ∼ Z nuclei that can be suitably described in the f5 pg9 shell is estimated in the present model, with a focus on the role of np-pairing correlations.

Live interaction distinctively shapes social gaze dynamics in rhesus macaques.

PubMed

Dal Monte, Olga; Piva, Matthew; Morris, Jason A; Chang, Steve W C

2016-10-01

The dynamic interaction of gaze between individuals is a hallmark of social cognition. However, very few studies have examined social gaze dynamics after mutual eye contact during real-time interactions. We used a highly quantifiable paradigm to assess social gaze dynamics between pairs of monkeys and modeled these dynamics using an exponential decay function to investigate sustained attention after mutual eye contact. When monkeys were interacting with real partners compared with static images and movies of the same monkeys, we found a significant increase in the proportion of fixations to the eyes and a smaller dispersion of fixations around the eyes, indicating enhanced focal attention to the eye region. Notably, dominance and familiarity between the interacting pairs induced separable components of gaze dynamics that were unique to live interactions. Gaze dynamics of dominant monkeys after mutual eye contact were associated with a greater number of fixations to the eyes, whereas those of familiar pairs were associated with a faster rate of decrease in this eye-directed attention. Our findings endorse the notion that certain key aspects of social cognition are only captured during interactive social contexts and dependent on the elapsed time relative to socially meaningful events. Copyright © 2016 the American Physiological Society.

Live interaction distinctively shapes social gaze dynamics in rhesus macaques

PubMed Central

Piva, Matthew; Morris, Jason A.; Chang, Steve W. C.

2016-01-01

The dynamic interaction of gaze between individuals is a hallmark of social cognition. However, very few studies have examined social gaze dynamics after mutual eye contact during real-time interactions. We used a highly quantifiable paradigm to assess social gaze dynamics between pairs of monkeys and modeled these dynamics using an exponential decay function to investigate sustained attention after mutual eye contact. When monkeys were interacting with real partners compared with static images and movies of the same monkeys, we found a significant increase in the proportion of fixations to the eyes and a smaller dispersion of fixations around the eyes, indicating enhanced focal attention to the eye region. Notably, dominance and familiarity between the interacting pairs induced separable components of gaze dynamics that were unique to live interactions. Gaze dynamics of dominant monkeys after mutual eye contact were associated with a greater number of fixations to the eyes, whereas those of familiar pairs were associated with a faster rate of decrease in this eye-directed attention. Our findings endorse the notion that certain key aspects of social cognition are only captured during interactive social contexts and dependent on the elapsed time relative to socially meaningful events. PMID:27486105

e(sup +/-) Pair Loading and the Origin of the Upstream Magnetic Field in GRB Shocks

NASA Technical Reports Server (NTRS)

Ramirez-Ruiz, Enrico; Nishikawa, Ken-Ichi; Hededal, Christian B.

2006-01-01

We investigate here the effects of plasma instabilities driven by rapid e(sup +/-) pair cascades, which arise in the environment of GRB sources as a result of back-scattering of a seed fraction of their original spectrum. The injection of e(sup +/-) pairs induces strong streaming motions in the ambient medium. One therefore expects the pair-enriched medium ahead of the forward shock to be strongly sheared on length scales comparable to the radiation front thickness. Using three-dimensional particle-in-cell simulations, we show that plasma instabilities driven by these streaming e(sup +/-) pairs are responsible for the excitation of near-equipartition, turbulent magnetic fields. Our results reveal the importance of the electromagnetic filamentation instability in ensuring an effective coupling between e(sup +/-) pairs and ions, and may help explain the origin of large upstream fields in GRB shocks.

e+/- Pair Loading and the Origin of the Upstream Field in GRB Shocks

NASA Technical Reports Server (NTRS)

Ramirez-Ruiz, Enrico; Nishikawa, Ken-Ichi; Hededal, Christian B.

2006-01-01

We investigate here the effects of plasma instabilities driven by rapid e(sup plus or minus) pair cascades, which arise in the environment of GRB sources as a result of back-scattering of a seed fraction of their original spectrum. The injection of e(sup plus or minus) pairs induces strong streaming motions in the ambient medium. One therefore expects the pair-enriched medium ahead of the forward shock to be strongly sheared on length scales comparable to the radiation front thickness. Using three-dimensional particle-in-cell simulations, we show that plasma instabilities driven by these streaming e(sup plus or minus) pairs are responsible for the excitation of near-equipartition, turbulent magnetic fields. Our results reveal the importance of the electromagnetic filamentation instability in ensuring an effective coupling between e(sup plus or minus) pairs and ions, and may help explain the origin of large upstream fields in GRB shocks.

Spatial feature tracking impedence sensor using multiple electric fields

DOEpatents

Novak, J.L.

1998-08-11

Linear and other features on a workpiece are tracked by measuring the fields generated between electrodes arrayed in pairs. One electrode in each pair operates as a transmitter and the other as a receiver, and both electrodes in a pair are arrayed on a carrier. By combining and subtracting fields between electrodes in one pair and between a transmitting electrode in one pair and a receiving electrode in another pair, information describing the location and orientation of the sensor relative to the workpiece in up to six degrees of freedom may be obtained. Typical applications will measure capacitance, but other impedance components may be measured as well. The sensor is designed to track a linear feature axis or a protrusion or pocket in a workpiece. Seams and ridges can be tracked by this non-contact sensor. The sensor output is useful for robotic applications. 10 figs.

Spatial feature tracking impedence sensor using multiple electric fields

DOEpatents

Novak, James L.

1998-01-01

Linear and other features on a workpiece are tracked by measuring the fields generated between electrodes arrayed in pairs. One electrode in each pair operates as a transmitter and the other as a receiver, and both electrodes in a pair are arrayed on a carrier. By combining and subtracting fields between electrodes in one pair and between a transmitting electrode in one pair and a receiving electrode in another pair, information describing the location and orientation of the sensor relative to the workpiece in up to six degrees of freedom may be obtained. Typical applications will measure capacitance, but other impedance components may be measured as well. The sensor is designed to track a linear feature axis or a protrusion or pocket in a workpiece. Seams and ridges can be tracked by this non-contact sensor. The sensor output is useful for robotic applications.

Verdazyl-ribose: A new radical for solid-state dynamic nuclear polarization at high magnetic field

NASA Astrophysics Data System (ADS)

Thurber, Kent R.; Le, Thanh-Ngoc; Changcoco, Victor; Brook, David J. R.

2018-04-01

Solid-state dynamic nuclear polarization (DNP) using the cross-effect relies on radical pairs whose electron spin resonance (ESR) frequencies differ by the nuclear magnetic resonance (NMR) frequency. We measure the DNP provided by a new water-soluble verdazyl radical, verdazyl-ribose, under both magic-angle spinning (MAS) and static sample conditions at 9.4 T, and compare it to a nitroxide radical, 4-hydroxy-TEMPO. We find that verdazyl-ribose is an effective radical for cross-effect DNP, with the best relative results for a non-spinning sample. Under non-spinning conditions, verdazyl-ribose provides roughly 2× larger 13C cross-polarized (CP) NMR signal than the nitroxide, with similar polarization buildup times, at both 29 K and 76 K. With MAS at 7 kHz and 1.5 W microwave power, the verdazyl-ribose does not provide as much DNP as the nitroxide, with the verdazyl providing less NMR signal and a longer polarization buildup time. When the microwave power is decreased to 30 mW with 5 kHz MAS, the two types of radical are comparable, with the verdazyl-doped sample having a larger NMR signal which compensates for its longer polarization buildup time. We also present electron spin relaxation measurements at Q-band (1.2 T) and ESR lineshapes at 1.2 and 9.4 T. Most notably, the verdazyl radical has a longer T1e than the nitroxide (9.9 ms and 1.3 ms, respectively, at 50 K and 1.2 T). The verdazyl electron spin lineshape is significantly affected by the hyperfine coupling to four 14N nuclei, even at 9.4 T. We also describe 3000-spin calculations to illustrate the DNP potential of possible radical pairs: verdazyl-verdazyl, verdazyl-nitroxide, or nitroxide-nitroxide pairs. These calculations suggest that the verdazyl radical at 9.4 T has a narrower linewidth than optimal for cross-effect DNP using verdazyl-verdazyl pairs. Because of the hyperfine coupling contribution to the electron spin linewidth, this implies that DNP using the verdazyl radical would improve at lower magnetic field. Another conclusion from the calculations is that a verdazyl-nitroxide bi-radical would be expected to be slightly better for cross-effect DNP than the nitroxide-nitroxide bi-radicals commonly used now, assuming the same spin-spin coupling constants.

Inversion in the magnetic field effect of benzilketyl:SDS radical pair at high fields

NASA Astrophysics Data System (ADS)

Misra, Ajay; Haldar, Mintu; Chowdhury, Mihir

1999-05-01

The effect of a high magnetic field (up to 13.3 T) on radical pairs generated by the hydrogen abstraction of the photoexcited benzil triplet from sodium dodecyl sulphate has been studied. It was found that both the radical pair lifetime and the free radical yield increase with an increase of field from 0 to 4 T. A further increase of field causes a decrease in both. This reversal of the magnetic field effect (MFE) above 4 T has been explained in terms of relaxation mechanism and competition between a number of rate processes. The effect of reducing the micelle size on the MFE inversion has been discussed.

Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

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

Lisal, Martin; Department of Physics, Faculty of Science, J. E. Purkinje University, 400 96 Usti n. Lab.; Izak, Pavel

Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf{sub 2}N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 {mu}mol/m{sup 2} at 300 K. For [bmim][Tf{sub 2}N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are {+-}0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and itsmore » value decreases with increase of the n-hexane surface density. The [bmim][Tf{sub 2}N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.« less

Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface.

PubMed

Lísal, Martin; Izák, Pavel

2013-07-07

Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 μmol/m(2) at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are ±0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

Euclidean mirrors: enhanced vacuum decay from reflected instantons

NASA Astrophysics Data System (ADS)

Akal, Ibrahim; Moortgat-Pick, Gudrid

2018-05-01

We study the tunnelling of virtual matter–antimatter pairs from the quantum vacuum in the presence of a spatially uniform, time-dependent electric background composed of a strong, slow field superimposed with a weak, rapid field. After analytic continuation to Euclidean spacetime, we obtain from the instanton equations two critical points. While one of them is the closing point of the instanton path, the other serves as an Euclidean mirror which reflects and squeezes the instanton. It is this reflection and shrinking which is responsible for an enormous enhancement of the vacuum pair production rate. We discuss how important features of two different mechanisms can be analysed and understood via such a rotation in the complex plane. (a) Consistent with previous studies, we first discuss the standard assisted mechanism with a static strong field and certain weak fields with a distinct pole structure in order to show that the reflection takes place exactly at the poles. We also discuss the effect of possible sub-cycle structures. We extend this reflection picture then to weak fields which have no poles present and illustrate the effective reflections with explicit examples. An additional field strength dependence for the rate occurs in such cases. We analytically compute the characteristic threshold for the assisted mechanism given by the critical combined Keldysh parameter. We discuss significant differences between these two types of fields. For various backgrounds, we present the contributing instantons and perform analytical computations for the corresponding rates treating both fields nonperturbatively. (b) In addition, we also study the case with a nonstatic strong field which gives rise to the assisted dynamical mechanism. For different strong field profiles we investigate the impact on the critical combined Keldysh parameter. As an explicit example, we analytically compute the rate by employing the exact reflection points. The validity of the predictions for both mechanisms is confirmed by numerical computations.

A simple approach to spectrally resolved fluorescence and bright field microscopy over select regions of interest

NASA Astrophysics Data System (ADS)

Dahlberg, Peter D.; Boughter, Christopher T.; Faruk, Nabil F.; Hong, Lu; Koh, Young Hoon; Reyer, Matthew A.; Shaiber, Alon; Sherani, Aiman; Zhang, Jiacheng; Jureller, Justin E.; Hammond, Adam T.

2016-11-01

A standard wide field inverted microscope was converted to a spatially selective spectrally resolved microscope through the addition of a polarizing beam splitter, a pair of polarizers, an amplitude-mode liquid crystal-spatial light modulator, and a USB spectrometer. The instrument is capable of simultaneously imaging and acquiring spectra over user defined regions of interest. The microscope can also be operated in a bright-field mode to acquire absorption spectra of micron scale objects. The utility of the instrument is demonstrated on three different samples. First, the instrument is used to resolve three differently labeled fluorescent beads in vitro. Second, the instrument is used to recover time dependent bleaching dynamics that have distinct spectral changes in the cyanobacteria, Synechococcus leopoliensis UTEX 625. Lastly, the technique is used to acquire the absorption spectra of CH3NH3PbBr3 perovskites and measure differences between nanocrystal films and micron scale crystals.

A simple approach to spectrally resolved fluorescence and bright field microscopy over select regions of interest.

PubMed

Dahlberg, Peter D; Boughter, Christopher T; Faruk, Nabil F; Hong, Lu; Koh, Young Hoon; Reyer, Matthew A; Shaiber, Alon; Sherani, Aiman; Zhang, Jiacheng; Jureller, Justin E; Hammond, Adam T

2016-11-01

A standard wide field inverted microscope was converted to a spatially selective spectrally resolved microscope through the addition of a polarizing beam splitter, a pair of polarizers, an amplitude-mode liquid crystal-spatial light modulator, and a USB spectrometer. The instrument is capable of simultaneously imaging and acquiring spectra over user defined regions of interest. The microscope can also be operated in a bright-field mode to acquire absorption spectra of micron scale objects. The utility of the instrument is demonstrated on three different samples. First, the instrument is used to resolve three differently labeled fluorescent beads in vitro. Second, the instrument is used to recover time dependent bleaching dynamics that have distinct spectral changes in the cyanobacteria, Synechococcus leopoliensis UTEX 625. Lastly, the technique is used to acquire the absorption spectra of CH 3 NH 3 PbBr 3 perovskites and measure differences between nanocrystal films and micron scale crystals.

Spectrally based bathymetric mapping of a dynamic, sand‐bedded channel: Niobrara River, Nebraska, USA

USGS Publications Warehouse

Dilbone, Elizabeth; Legleiter, Carl; Alexander, Jason S.; McElroy, Brandon

2018-01-01

Methods for spectrally based mapping of river bathymetry have been developed and tested in clear‐flowing, gravel‐bed channels, with limited application to turbid, sand‐bed rivers. This study used hyperspectral images and field surveys from the dynamic, sandy Niobrara River to evaluate three depth retrieval methods. The first regression‐based approach, optimal band ratio analysis (OBRA), paired in situ depth measurements with image pixel values to estimate depth. The second approach used ground‐based field spectra to calibrate an OBRA relationship. The third technique, image‐to‐depth quantile transformation (IDQT), estimated depth by linking the cumulative distribution function (CDF) of depth to the CDF of an image‐derived variable. OBRA yielded the lowest depth retrieval mean error (0.005 m) and highest observed versus predicted R2 (0.817). Although misalignment between field and image data did not compromise the performance of OBRA in this study, poor georeferencing could limit regression‐based approaches such as OBRA in dynamic, sand‐bedded rivers. Field spectroscopy‐based depth maps exhibited a mean error with a slight shallow bias (0.068 m) but provided reliable estimates for most of the study reach. IDQT had a strong deep bias but provided informative relative depth maps. Overprediction of depth by IDQT highlights the need for an unbiased sampling strategy to define the depth CDF. Although each of the techniques we tested demonstrated potential to provide accurate depth estimates in sand‐bed rivers, each method also was subject to certain constraints and limitations.

Superconductivity in an almost localized Fermi liquid of quasiparticles with spin-dependent masses and effective-field induced by electron correlations

NASA Astrophysics Data System (ADS)

Kaczmarczyk, Jan; Spałek, Jozef

2009-06-01

Paired state of nonstandard quasiparticles is analyzed in detail in two model situations. Namely, we consider the Cooper-pair bound state and the condensed phase of an almost localized Fermi liquid composed of quasiparticles in a narrow band with the spin-dependent masses and an effective field, both introduced earlier and induced by strong electronic correlations. Each of these novel characteristics is calculated in a self-consistent manner. We analyze the bound states as a function of Cooper-pair momentum |Q| in applied magnetic field in the strongly Pauli limiting case (i.e., when the orbital effects of applied magnetic field are disregarded). The spin-direction dependence of the effective mass makes the quasiparticles comprising Cooper-pair spin distinguishable in the quantum-mechanical sense, whereas the condensed gas of pairs may still be regarded as composed of identical entities. The Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) condensed phase of moving pairs is by far more robust in the applied field for the case with spin-dependent masses than in the situation with equal masses of quasiparticles. Relative stability of the Bardeen-Cooper-Schrieffer vs FFLO phase is analyzed in detail on temperature-applied field plane. Although our calculations are carried out for a model situation, we can conclude that the spin-dependent masses should play an important role in stabilizing high-field low-temperature unconventional superconducting phases (FFLO, for instance) in systems such as CeCoIn5 , organic metals, and possibly others.

Utilizing Molecular Dynamics ' Multipotent Methodologies to Measure Microscopic Motions of DNA Molecules: A Magniloquent Manuscript On DNA's Means and Mannerisms

NASA Astrophysics Data System (ADS)

Kingsland, Addie

DNA is an amazing molecule which is the basic template for all genetics. It is the primary molecule for storing biological information, and has many applications in nanotechnology. Double-stranded DNA may contain mismatched base pairs beyond the Watson-Crick pairs guanine-cytosine and adenine-thymine. To date, no one has found a physical property of base pair mismatches which describes the behavior of naturally occurring mismatch repair enzymes. Many materials properties of DNA are also unknown, for instance, when pulling DNA in different configurations, different energy differences are observed with no obvious reason why. DNA mismatches also affect their local environment, for instance changing the quantum yield of nearby azobenzene moieties. We utilize molecular dynamics computer simulations to study the structure and dynamics for both matched and mismatched base pairs, within both biological and materials contexts, and in both equilibrium and biased dynamics. We show that mismatched pairs shift further in the plane normal to the DNA strand and are more likely to exhibit non-canonical structures, including the e-motif. Base pair mismatches alter their local environment, affecting the trans- to cis- photoisomerization quantum yield of azobenzene, as well as increasing the likelihood of observing the e-motif. We also show that by using simulated data, we can give new insights on theoretical models to calculate the energetics of pulling DNA strands apart. These results, all relatively inexpensive on modern computer hardware, can help guide the design of DNA-based nanotechnologies, as well as give new insights into the functioning of mismatch repair systems in cancer prevention.

Nuclear Structure in China 2010

NASA Astrophysics Data System (ADS)

Bai, Hong-Bo; Meng, Jie; Zhao, En-Guang; Zhou, Shan-Gui

2011-08-01

Personal view on nuclear physics research / Jie Meng -- High-spin level structures in [symbol]Zr / X. P. Cao ... [et al.] -- Constraining the symmetry energy from the neutron skin thickness of tin isotopes / Lie-Wen Chen ... [et al.] -- Wobbling rotation in atomic nuclei / Y. S. Chen and Zao-Chun Gao -- The mixing of scalar mesons and the possible nonstrange dibaryons / L. R. Dai ... [et al.] -- Net baryon productions and gluon saturation in the SPS, RHIC and LHC energy regions / Sheng-Qin Feng -- Production of heavy isotopes with collisions between two actinide nuclides / Z. Q. Feng ... [et al.] -- The projected configuration interaction method / Zao-Chun Gao and Yong-Shou Chen -- Applications of Nilsson mean-field plus extended pairing model to rare-earth nuclei / Xin Guan ... [et al.] -- Complex scaling method and the resonant states / Jian-You Guo ... [et al.] -- Probing the equation of state by deep sub-barrier fusion reactions / Hong-Jun Hao and Jun-Long Tian -- Doublet structure study in A[symbol]105 mass region / C. Y. He ... [et al.] -- Rotational bands in transfermium nuclei / X. T. He -- Shape coexistence and shape evolution [symbol]Yb / H. Hua ... [et al.] -- Multistep shell model method in the complex energy plane / R. J. Liotta -- The evolution of protoneutron stars with kaon condensate / Ang Li -- High spin structures in the [symbol]Lu nucleus / Li Cong-Bo ... [et al.] -- Nuclear stopping and equation of state / QingFeng Li and Ying Yuan -- Covariant description of the low-lying states in neutron-deficient Kr isotopes / Z. X. Li ... [et al.] -- Isospin corrections for superallowed [symbol] transitions / HaoZhao Liang ... [et al.] -- The positive-parity band structures in [symbol]Ag / C. Liu ... [et al.] -- New band structures in odd-odd [symbol]I and [symbol]I / Liu GongYe ... [et al.] -- The sd-pair shell model and interacting boson model / Yan-An Luo ... [et al.] -- Cross-section distributions of fragments in the calcium isotopes projectile fragmentation at the intermediate energy / C. W. Ma ... [et al.].Systematic study of spin assignment and dynamic moment of inertia of high-j intruder band in [symbol]In / K. Y. Ma ... [et al.] -- Signals of diproton emission from the three-body breakup channel of [symbol]Al and [symbol]Mg / Ma Yu-Gang ... [et al.] -- Uncertainties of Th/Eu and Th/Hf chronometers from nucleus masses / Z. M. Niu ... [et al.] -- The chiral doublet bands with [symbol] configuration in A[symbol]100 mass region / B. Qi ... [et al.] -- [symbol] formation probabilities in nuclei and pairing collectivity / Chong Qi -- A theoretical prospective on triggered gamma emission from [symbol]Hf[symbol] isomer / ShuiFa Shen ... [et al.] -- Study of nuclear giant resonances using a Fermi-liquid method / Bao-Xi Sun -- Rotational bands in doubly odd [symbol]Sb / D. P. Sun ... [et al.] -- The study of the neutron N=90 nuclei / W. X. Teng ... [et al.] -- Dynamical modes and mechanisms in ternary reaction of [symbol]Au+[symbol]Au / Jun-Long Tian ... [et al.] -- Dynamical study of X(3872) as a D[symbol] molecular state / B. Wang ... [et al.] -- Super-heavy stability island with a semi-empirical nuclear mass formula / N. Wang ... [et al.] -- Pseudospin partner bands in [symbol]Sb / S. Y. Wang ... [et al.] -- Study of elastic resonance scattering at CIAE / Y. B. Wang ... [et al.] -- Systematic study of survival probability of excited superheavy nuclei / C. J. Xia ... [et al.] -- Angular momentum projection of the Nilsson mean-field plus nearest-orbit pairing interaction model / Ming-Xia Xie ... [et al.] -- Possible shape coexistence for [symbol]Sm in a reflection-asymmetric relativistic mean-field approach / W. Zhang ... [et al.] -- Nuclear pairing reduction due to rotation and blocking / Zhen-Hua Zhang -- Nucleon pair approximation of the shell model: a review and perspective / Y. M. Zhao ... [et al.] -- Band structures in doubly odd [symbol]I / Y. Zheng ... [et al.] -- Lifetimes of high spin states in [symbol]Ag / Y. Zheng ... [et al.] -- Effect of tensor interaction on the shell structure of superheavy nuclei / Xian-Rong Zhou ... [et al.].

Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering.

PubMed

Slepoy, A; Peters, M D; Thompson, A P

2007-11-30

Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters remains an arduous, time-consuming process, relying on expert physical intuition. To address this problem, a functional programming methodology was developed that may enable automated discovery of entirely new force-field functional forms, while simultaneously fitting parameter values. The method uses a combination of genetic programming, Metropolis Monte Carlo importance sampling and parallel tempering, to efficiently search a large space of candidate functional forms and parameters. The methodology was tested using a nontrivial problem with a well-defined globally optimal solution: a small set of atomic configurations was generated and the energy of each configuration was calculated using the Lennard-Jones pair potential. Starting with a population of random functions, our fully automated, massively parallel implementation of the method reproducibly discovered the original Lennard-Jones pair potential by searching for several hours on 100 processors, sampling only a minuscule portion of the total search space. This result indicates that, with further improvement, the method may be suitable for unsupervised development of more accurate force fields with completely new functional forms. Copyright (c) 2007 Wiley Periodicals, Inc.

Investigation of Dynamic Force/Vibration Transmission Characteristics of Four-Square Type Gear Durability Test Machines

NASA Technical Reports Server (NTRS)

Kahraman, Ahmet

2002-01-01

In this study, design requirements for a dynamically viable, four-square type gear test machine are investigated. Variations of four-square type gear test machines have been in use for durability and dynamics testing of both parallel- and cross-axis gear set. The basic layout of these machines is illustrated. The test rig is formed by two gear pairs, of the same reduction ratio, a test gear pair and a reaction gear pair, connected to each other through shafts of certain torsional flexibility to form an efficient, closed-loop system. A desired level of constant torque is input to the circuit through mechanical (a split coupling with a torque arm) or hydraulic (a hydraulic actuator) means. The system is then driven at any desired speed by a small DC motor. The main task in hand is the isolation of the test gear pair from the reaction gear pair under dynamic conditions. Any disturbances originated at the reaction gear mesh might potentially travel to the test gearbox, altering the dynamic loading conditions of the test gear mesh, and hence, influencing the outcome of the durability or dynamics test. Therefore, a proper design of connecting structures becomes a major priority. Also, equally important is the issue of how close the operating speed of the machine is to the resonant frequencies of the gear meshes. This study focuses on a detailed analysis of the current NASA Glenn Research Center gear pitting test machine for evaluation of its resonance and vibration isolation characteristics. A number of these machines as the one illustrated has been used over last 30 years to establish an extensive database regarding the influence of the gear materials, processes surface treatments and lubricants on gear durability. This study is intended to guide an optimum design of next generation test machines for the most desirable dynamic characteristics.

Quantum coherence and entanglement in the avian compass.

PubMed

Pauls, James A; Zhang, Yiteng; Berman, Gennady P; Kais, Sabre

2013-06-01

The radical-pair mechanism is one of two distinct mechanisms used to explain the navigation of birds in geomagnetic fields, however little research has been done to explore the role of quantum entanglement in this mechanism. In this paper we study the lifetime of radical-pair entanglement corresponding to the magnitude and direction of magnetic fields to show that the entanglement lasts long enough in birds to be used for navigation. We also find that the birds appear to not be able to orient themselves directly based on radical-pair entanglement due to a lack of orientation sensitivity of the entanglement in the geomagnetic field. To explore the entanglement mechanism further, we propose a model in which the hyperfine interactions are replaced by local magnetic fields of similar strength. The entanglement of the radical pair in this model lasts longer and displays an angular sensitivity in weak magnetic fields, both of which are not present in previous models.

Multiscale synchrony behaviors of paired financial time series by 3D multi-continuum percolation

NASA Astrophysics Data System (ADS)

Wang, M.; Wang, J.; Wang, B. T.

2018-02-01

Multiscale synchrony behaviors and nonlinear dynamics of paired financial time series are investigated, in an attempt to study the cross correlation relationships between two stock markets. A random stock price model is developed by a new system called three-dimensional (3D) multi-continuum percolation system, which is utilized to imitate the formation mechanism of price dynamics and explain the nonlinear behaviors found in financial time series. We assume that the price fluctuations are caused by the spread of investment information. The cluster of 3D multi-continuum percolation represents the cluster of investors who share the same investment attitude. In this paper, we focus on the paired return series, the paired volatility series, and the paired intrinsic mode functions which are decomposed by empirical mode decomposition. A new cross recurrence quantification analysis is put forward, combining with multiscale cross-sample entropy, to investigate the multiscale synchrony of these paired series from the proposed model. The corresponding research is also carried out for two China stock markets as comparison.

m1A and m1G Potently Disrupt A-RNA Structure Due to the Intrinsic Instability of Hoogsteen Base Pairs

PubMed Central

Zhou, Huiqing; Kimsey, Isaac J.; Nikolova, Evgenia N.; Sathyamoorthy, Bharathwaj; Grazioli, Gianmarc; McSally, James; Bai, Tianyu; Wunderlich, Christoph H.; Kreutz, Christoph; Andricioaei, Ioan; Al-Hashimi, Hashim M.

2016-01-01

The B-DNA double helix can dynamically accommodate G–C and A–T base pairs in either Watson-Crick or Hoogsteen configurations. Here, we show that G–C+ and A–U Hoogsteen base pairs are strongly disfavored in A-RNA. As a result, N1-methyl adenosine and N1-methyl guanosine, which occur in DNA as a form of alkylation damage, and in RNA as a posttranscriptional modification, have dramatically different consequences. They create G–C+ and A–U Hoogsteen base pairs in duplex DNA that maintain the structural integrity of the double helix, but block base pairing all together and induce local duplex melting in RNA, providing a mechanism for potently disrupting RNA structure through posttranscriptional modifications. The markedly different propensities to form Hoogsteen base pairs in B-DNA and A-RNA may help meet the opposing requirements of maintaining genome stability on one hand, and dynamically modulating the structure of the epitranscriptome on the other. PMID:27478929

Solvation and Ion Pair Association in Aqueous Metal Sulfates: Interpretation of NDIS raw data by isobaric-isothermal molecular dynamics simulation.

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

Chialvo, Ariel A; Simonson, J Michael

2010-01-01

We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutronweighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined of the partial contributions to the neutronweighted distribution functions, to identify the main peaks, and the effect of the contact ion-pair configuration on the resulting H ! S coordination number. Finally, we assessed the extent of the ion-pair formation according to Poirier- DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts withmore » cation charge.« less

Structure, Stiffness and Substates of the Dickerson-Drew Dodecamer

PubMed Central

Dršata, Tomáš; Pérez, Alberto; Orozco, Modesto; Morozov, Alexandre V.; Šponer, Jiřĺ; Lankaš, Filip

2013-01-01

The Dickerson–Drew dodecamer (DD) d-[CGCGAATTCGCG]2 is a prototypic B-DNA molecule whose sequence-specific structure and dynamics have been investigated by many experimental and computational studies. Here, we present an analysis of DD properties based on extensive atomistic molecular dynamics (MD) simulations using different ionic conditions and water models. The 0.6–2.4-µs-long MD trajectories are compared to modern crystallographic and NMR data. In the simulations, the duplex ends can adopt an alternative base-pairing, which influences the oligomer structure. A clear relationship between the BI/BII backbone substates and the basepair step conformation has been identified, extending previous findings and exposing an interesting structural polymorphism in the helix. For a given end pairing, distributions of the basepair step coordinates can be decomposed into Gaussian-like components associated with the BI/BII backbone states. The nonlocal stiffness matrices for a rigid-base mechanical model of DD are reported for the first time, suggesting salient stiffness features of the central A-tract. The Riemann distance and Kullback–Leibler divergence are used for stiffness matrix comparison. The basic structural parameters converge very well within 300 ns, convergence of the BI/BII populations and stiffness matrices is less sharp. Our work presents new findings about the DD structural dynamics, mechanical properties, and the coupling between basepair and backbone configurations, including their statistical reliability. The results may also be useful for optimizing future force fields for DNA. PMID:23976886

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects

DOE PAGES

Greathouse, J. A.; Cygan, R. T.; Fredrich, J. T.; ...

2017-09-28

Molecular simulations of the adsorption of representative organic molecules onto the basal surfaces of various clay minerals were used to assess the mechanisms of enhanced oil recovery associated with salinity changes and water flooding. Simulations at the density functional theory (DFT) and classical levels provide insights into the molecular structure, binding energy, and interfacial behavior of saturate, aromatic, and resin molecules near clay mineral surfaces. Periodic DFT calculations reveal binding geometries and ion pairing mechanisms at mineral surfaces while also providing a basis for validating the classical force field approach. Through classical molecular dynamics simulations, the influence of aqueous cationsmore » at the interface and the role of water solvation are examined to better evaluate the dynamical nature of cation-organic complexes and their co-adsorption onto the clay surfaces. The extent of adsorption is controlled by the hydrophilic nature and layer charge of the clay mineral. All organic species studied showed preferential adsorption on hydrophobic mineral surfaces. However, the anionic form of the resin (decahydro-2-naphthoic acid)—expected to be prevalent at near-neutral pH conditions in petroleum reservoirs—readily adsorbs to the hydrophilic kaolinite surface through a combination of cation pairing and hydrogen bonding with surface hydroxyl groups. Analysis of cation-organic pairing in both the adsorbed and desorbed states reveals a strong preference for organic anions to coordinate with divalent calcium ions rather than monovalent sodium ions, lending support to current theories regarding low-salinity water flooding.« less

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects

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

Greathouse, J. A.; Cygan, R. T.; Fredrich, J. T.

Molecular simulations of the adsorption of representative organic molecules onto the basal surfaces of various clay minerals were used to assess the mechanisms of enhanced oil recovery associated with salinity changes and water flooding. Simulations at the density functional theory (DFT) and classical levels provide insights into the molecular structure, binding energy, and interfacial behavior of saturate, aromatic, and resin molecules near clay mineral surfaces. Periodic DFT calculations reveal binding geometries and ion pairing mechanisms at mineral surfaces while also providing a basis for validating the classical force field approach. Through classical molecular dynamics simulations, the influence of aqueous cationsmore » at the interface and the role of water solvation are examined to better evaluate the dynamical nature of cation-organic complexes and their co-adsorption onto the clay surfaces. The extent of adsorption is controlled by the hydrophilic nature and layer charge of the clay mineral. All organic species studied showed preferential adsorption on hydrophobic mineral surfaces. However, the anionic form of the resin (decahydro-2-naphthoic acid)—expected to be prevalent at near-neutral pH conditions in petroleum reservoirs—readily adsorbs to the hydrophilic kaolinite surface through a combination of cation pairing and hydrogen bonding with surface hydroxyl groups. Analysis of cation-organic pairing in both the adsorbed and desorbed states reveals a strong preference for organic anions to coordinate with divalent calcium ions rather than monovalent sodium ions, lending support to current theories regarding low-salinity water flooding.« less

Point sensitive NMR imaging system using a magnetic field configuration with a spatial minimum

DOEpatents

Eberhard, P.H.

A point-sensitive NMR imaging system in which a main solenoid coil produces a relatively strong and substantially uniform magnetic field and a pair of perturbing coils powered by current in the same direction superimposes a pair of relatively weak perturbing fields on the main field to produce a resultant point of minimum field strength at a desired location in a direction along the Z-axis. Two other pairs of perturbing coils superimpose relatively weak field gradients on the main field in directions along the X- and Y-axes to locate the minimum field point at a desired location in a plane normal to the Z-axes. An rf generator irradiates a tissue specimen in the field with radio frequency energy so that desired nuclei in a small volume at the point of minimum field strength will resonate.

Computer simulation on the collision-sticking dynamics of two colloidal particles in an optical trap.

PubMed

Xu, Shenghua; Sun, Zhiwei

2007-04-14

Collisions of a particle pair induced by optical tweezers have been employed to study colloidal stability. In order to deepen insights regarding the collision-sticking dynamics of a particle pair in the optical trap that were observed in experimental approaches at the particle level, the authors carry out a Brownian dynamics simulation. In the simulation, various contributing factors, including the Derjaguin-Landau-Verwey-Overbeek interaction of particles, hydrodynamic interactions, optical trapping forces on the two particles, and the Brownian motion, were all taken into account. The simulation reproduces the tendencies of the accumulated sticking probability during the trapping duration for the trapped particle pair described in our previous study and provides an explanation for why the two entangled particles in the trap experience two different statuses.

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

Vostokov, S V

A new method for calculating an explicit form of the Hilbert pairing is proposed. It is used to calculate the Hilbert pairing in a classical local field and in a complete higher-dimensional field. Bibliography: 25 titles.

Prediction of regulatory gene pairs using dynamic time warping and gene ontology.

PubMed

Yang, Andy C; Hsu, Hui-Huang; Lu, Ming-Da; Tseng, Vincent S; Shih, Timothy K

2014-01-01

Selecting informative genes is the most important task for data analysis on microarray gene expression data. In this work, we aim at identifying regulatory gene pairs from microarray gene expression data. However, microarray data often contain multiple missing expression values. Missing value imputation is thus needed before further processing for regulatory gene pairs becomes possible. We develop a novel approach to first impute missing values in microarray time series data by combining k-Nearest Neighbour (KNN), Dynamic Time Warping (DTW) and Gene Ontology (GO). After missing values are imputed, we then perform gene regulation prediction based on our proposed DTW-GO distance measurement of gene pairs. Experimental results show that our approach is more accurate when compared with existing missing value imputation methods on real microarray data sets. Furthermore, our approach can also discover more regulatory gene pairs that are known in the literature than other methods.

Super-resolution imaging and tracking of protein-protein interactions in sub-diffraction cellular space

NASA Astrophysics Data System (ADS)

Liu, Zhen; Xing, Dong; Su, Qian Peter; Zhu, Yun; Zhang, Jiamei; Kong, Xinyu; Xue, Boxin; Wang, Sheng; Sun, Hao; Tao, Yile; Sun, Yujie

2014-07-01

Imaging the location and dynamics of individual interacting protein pairs is essential but often difficult because of the fluorescent background from other paired and non-paired molecules, particularly in the sub-diffraction cellular space. Here we develop a new method combining bimolecular fluorescence complementation and photoactivated localization microscopy for super-resolution imaging and single-molecule tracking of specific protein-protein interactions. The method is used to study the interaction of two abundant proteins, MreB and EF-Tu, in Escherichia coli cells. The super-resolution imaging shows interesting distribution and domain sizes of interacting MreB-EF-Tu pairs as a subpopulation of total EF-Tu. The single-molecule tracking of MreB, EF-Tu and MreB-EF-Tu pairs reveals intriguing localization-dependent heterogonous dynamics and provides valuable insights to understanding the roles of MreB-EF-Tu interactions.

Super-resolution imaging and tracking of protein–protein interactions in sub-diffraction cellular space

PubMed Central

Liu, Zhen; Xing, Dong; Su, Qian Peter; Zhu, Yun; Zhang, Jiamei; Kong, Xinyu; Xue, Boxin; Wang, Sheng; Sun, Hao; Tao, Yile; Sun, Yujie

2014-01-01

Imaging the location and dynamics of individual interacting protein pairs is essential but often difficult because of the fluorescent background from other paired and non-paired molecules, particularly in the sub-diffraction cellular space. Here we develop a new method combining bimolecular fluorescence complementation and photoactivated localization microscopy for super-resolution imaging and single-molecule tracking of specific protein–protein interactions. The method is used to study the interaction of two abundant proteins, MreB and EF-Tu, in Escherichia coli cells. The super-resolution imaging shows interesting distribution and domain sizes of interacting MreB–EF-Tu pairs as a subpopulation of total EF-Tu. The single-molecule tracking of MreB, EF-Tu and MreB–EF-Tu pairs reveals intriguing localization-dependent heterogonous dynamics and provides valuable insights to understanding the roles of MreB–EF-Tu interactions. PMID:25030837

Coherent transport structures in magnetized plasmas. I. Theory

NASA Astrophysics Data System (ADS)

Di Giannatale, G.; Falessi, M. V.; Grasso, D.; Pegoraro, F.; Schep, T. J.

2018-05-01

In a pair of linked articles (called Papers I and II, respectively), we apply the concept of Lagrangian Coherent Structures (LCSs) borrowed from the study of dynamical systems to magnetic field configurations in order to separate regions where field lines have a different kind of behaviour. In the present article, Paper I, after recalling the definition and the properties of the LCSs, we show how this conceptual framework can be applied to the study of particle transport in a magnetized plasma. Furthermore, we introduce a simplified model that allows us to consider explicitly the case where the magnetic configuration evolves in time on time scales comparable to the particle transit time through the configuration. In contrast with previous works on this topic, this analysis requires that a system that is aperiodic in time be investigated.

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

Dang, Liem X.; Vo, Quynh N.; Nilsson, Mikael

We report one of the first simulations using a classical rate theory approach to predict the mechanism of the exchange process between water and aqueous uranyl ions. Using our water and ion-water polarizable force fields and molecular dynamics techniques, we computed the potentials of mean force for the uranyl ion-water pair as the function of pressures at ambient temperature. Subsequently, these simulated potentials of mean force were used to calculate rate constants using the transition rate theory; the time dependent transmission coefficients were also examined using the reactive flux method and Grote-Hynes treatments of the dynamic response of the solvent.more » The computed activation volumes using transition rate theory and the corrected rate constants are positive, thus the mechanism of this particular water-exchange is a dissociative process. We discuss our rate theory results and compare them with previously studies in which non-polarizable force fields were used. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less

Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory.

PubMed

Tsuchimochi, Takashi; Henderson, Thomas M; Scuseria, Gustavo E; Savin, Andreas

2010-10-07

Our previously developed constrained-pairing mean-field theory (CPMFT) is shown to map onto an unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation numbers to occur in pairs adding to one. In this new version, CPMFT has all the advantages of standard independent particle models (orbitals and orbital energies, to mention a few), yet unlike UHF, it can dissociate polyatomic molecules to the correct ground-state restricted open-shell Hartree-Fock atoms or fragments.

Characterization of microscopic deformation through two-point spatial correlation functions

NASA Astrophysics Data System (ADS)

Huang, Guan-Rong; Wu, Bin; Wang, Yangyang; Chen, Wei-Ren

2018-01-01

The molecular rearrangements of most fluids under flow and deformation do not directly follow the macroscopic strain field. In this work, we describe a phenomenological method for characterizing such nonaffine deformation via the anisotropic pair distribution function (PDF). We demonstrate how the microscopic strain can be calculated in both simple shear and uniaxial extension, by perturbation expansion of anisotropic PDF in terms of real spherical harmonics. Our results, given in the real as well as the reciprocal space, can be applied in spectrum analysis of small-angle scattering experiments and nonequilibrium molecular dynamics simulations of soft matter under flow.

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.

Characterization of microscopic deformation through two-point spatial correlation functions.

PubMed

Huang, Guan-Rong; Wu, Bin; Wang, Yangyang; Chen, Wei-Ren

2018-01-01

The molecular rearrangements of most fluids under flow and deformation do not directly follow the macroscopic strain field. In this work, we describe a phenomenological method for characterizing such nonaffine deformation via the anisotropic pair distribution function (PDF). We demonstrate how the microscopic strain can be calculated in both simple shear and uniaxial extension, by perturbation expansion of anisotropic PDF in terms of real spherical harmonics. Our results, given in the real as well as the reciprocal space, can be applied in spectrum analysis of small-angle scattering experiments and nonequilibrium molecular dynamics simulations of soft matter under flow.

Cosmological BCS mechanism and the big bang singularity

NASA Astrophysics Data System (ADS)

Alexander, Stephon; Biswas, Tirthabir

2009-07-01

We provide a novel mechanism that resolves the big bang singularity present in Friedman-Lemaitre-Robertson-Walker space-times without the need for ghost fields. Building on the fact that a four-fermion interaction arises in general relativity when fermions are covariantly coupled, we show that at early times the decrease in scale factor enhances the correlation between pairs of fermions. This enhancement leads to a BCS-like condensation of the fermions and opens a gap dynamically driving the Hubble parameter H to zero and results in a nonsingular bounce, at least in some special cases.

Viscosity of particulate soap films: approaching the jamming of 2D capillary suspensions.

PubMed

Timounay, Yousra; Rouyer, Florence

2017-05-14

We compute the effective viscosity of particulate soap films thanks to local velocity fields obtained by Particle Image Velocimetry (PIV) during film retraction experiments. We identify the jamming of these 2D capillary suspensions at a critical particle surface fraction (≃0.84) where effective viscosity diverges. Pair correlation function and number of neighbors in contact or close to contact reveal the cohesive nature of this 2D capillary granular media. The experimental 2D dynamic viscosities can be predicted by a model considering viscous dissipation at the liquid interfaces induced by the motion of individual particles.

Condensed Matter Theories - Volume 22

NASA Astrophysics Data System (ADS)

Reinholz, Heidi; Röpke, Gerd; de Llano, Manuel

2007-09-01

pt. A. Fermi liquids. Pressure comparison between the spherical cellular model and the Thomas-Fermi model / G.A. Baker, Jr. Pair excitations and vertex corrections in Fermi fluids and the dynamic structure function of two-dimension 3He / H.M. Böhm, H. Godfrin, E. Krotscheck, H.J. Lauter, M. Meschke and M. Panholzer. Condensation of helium in wedges / E.S. Hernádez ... [et al.]. Non-Fermi liquid behavior from the Fermi-liquid approach / V.A. Khodel ... [et al.]. Theory of third sound and stability of thin 3He-4He superfluid films / E. Krotscheck and M.D. Miller. Pairing in asymmetrical Fermi systems / K.F. Quader and R. Liao. Ground-state properties of small 3He drops from quantum Monte Carlo simulations / E. Sola, J. Casulleras and J. Boronat. Ground-state energy and compressibility of a disordered two-dimensional electron gas / Tanatar ... [et al.]. Quasiexcitons in photoluminescence of incompressible quantum liquids / A. Wójs, A.G ladysiewicz and J.J. Quinn -- pt. B. Bose liquids. Quantum Boltzmann liquids / K.A. Gernoth, M L. Ristig and T. Lindenau. Condensate fraction in the dynamic structure function of Bose fluids / M. Saarela, F. Mazzanti and V. Apaja -- pt. C. Strongly-correlated electronic systems. Electron gas in high-field nanoscopic transport: metallic carbon nanotubes / F. Green and D. Neilson. Evolution and destruction of the Kondo effect in a capacitively coupled double dot system / D.E. Logan and M.R. Galpin. The method of increments-a wavefunction-based Ab-Initio correlation method for solids / B. Paulus. Fractionally charged excitations on frustrated lattices / E. Runge, F. Pollmann and P. Fulde. 5f Electrons in actinides: dual nature and photoemission spectra / G. Zwicknagl -- pt. D. Magnetism. Magnetism in disordered two-dimensional Kondo-Necklace / W. Brenig. On the de Haas-can Alphen oscillation in 2D / S. Fujita and D.L. Morabito. Dynamics in one-dimensional spin systems-density matrix reformalization group study / S. Nishimoto and M. Arikawa. Frustrated quantum antiferromagnets: application of high-order coupled cluster method / J. Richter ... [et al.]. Vorticity and antivorticity in submicron ferromagnetic films / H. Wang, M. Yan and C.E. Campbell -- pt. E. Conductivity. D-wave checkerboard bose condensate of mobile bipolarons / A.S. Alexandrov. Five possible reasons why high-Tc superconductivity is stalled / M. Grether and M. de Llano. Multistability and Multi 2[Pie symbol]-Kinks in the Frenkel-Kontorova model: an application to arrays of Josephson junctions / K.E. Kürten and C. Krattenthaler. Lowering of Boson-Fermion system energy with a gapped cooper resonant-pair dispersion relation / T.A. Mamedov and M. de Llano. The concept of correlated density and its application / K. Morawetz ... [et al.]. Competing local and non-local phase correlations in Fermionic systems with resonant pairing: the Boson-Fermion scenario / J. Ranninger. Superconducting order parameters in the extended Hubbard model: a simple mean-field study / J.S. Thakur and M.P. Das -- pt. F. Nuclear systems. Distribution of maxima of the antisymmetized wave function for the nucleons of a closed-shell and for the nucleons of all closed-shells in a nucleus / G.S. Anagnostatos. Pairing of strongly correlated nucleons / W.H. Dickhoff. Short range correlations in relativistic nuclear models / P.K. Panda, C. Providência and J. da Providência. Quartetting in attractive Fermi-systems and alpha particle condensation in nuclear systems / P. Schuck ... [et al.]. Alpha-alpha and Alpha-nucleus potentials: an energy-density fucntional approach / Z.F. Shehadeh ... [et al.]. -- pt. G. Density functional theory and MD simulations. Dynamics of metal clusters in rare gas clusters / M. Baer ... [et al.]. Reinhard and E. Suraud. Kohn-Sham calculations combined with an average pair-density functional theory / P. Gori-Giorgi and A. Savin. Correlations, collision frequency and optical properties in laser excited clusters / H. Reinholz, T. Raitza and G. Röpke -- pt. H. Biophysics. Condensed matter physics of biomolecule systems in a differential geometric framework / H. Bohr, J.I. Ipsen and S. Markvorsen. The brain's view of the natural world in motion: computing structure from function using directional Fourier transformations / B.K. Dellen, J.W. Clark and R. Wessel -- pt. I. Quantum information. Control and error prevention in condensed matter quantum computing devices / M.S. Byrd and L.A. Wu. Maxent approaches to qubits / C.M. Sarris, A.N. Proto and F B. Malik -- pt. J. New formalisms. Thermal coherent states, a broader class of mixed coherent states, and generalized thermo-field dynamics / R.F. Bishop and A. Vourdas. Ergodic condition and magnetic models / M. Howard Lee. From thermodynamics to Maxent / A. Plastino and E. M.F. Curado. Recent progress in the density-matrix renormalization group / U. Schollwöck.

Dynamic topology and flux rope evolution during non-linear tearing of 3D null point current sheets

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

Wyper, P. F., E-mail: peterw@maths.dundee.ac.uk; Pontin, D. I., E-mail: dpontin@maths.dundee.ac.uk

2014-10-15

In this work, the dynamic magnetic field within a tearing-unstable three-dimensional current sheet about a magnetic null point is described in detail. We focus on the evolution of the magnetic null points and flux ropes that are formed during the tearing process. Generally, we find that both magnetic structures are created prolifically within the layer and are non-trivially related. We examine how nulls are created and annihilated during bifurcation processes, and describe how they evolve within the current layer. The type of null bifurcation first observed is associated with the formation of pairs of flux ropes within the current layer.more » We also find that new nulls form within these flux ropes, both following internal reconnection and as adjacent flux ropes interact. The flux ropes exhibit a complex evolution, driven by a combination of ideal kinking and their interaction with the outflow jets from the main layer. The finite size of the unstable layer also allows us to consider the wider effects of flux rope generation. We find that the unstable current layer acts as a source of torsional magnetohydrodynamic waves and dynamic braiding of magnetic fields. The implications of these results to several areas of heliophysics are discussed.« less

Dynamic Alignment Models for Neural Coding

PubMed Central

Kollmorgen, Sepp; Hahnloser, Richard H. R.

2014-01-01

Recently, there have been remarkable advances in modeling the relationships between the sensory environment, neuronal responses, and behavior. However, most models cannot encompass variable stimulus-response relationships such as varying response latencies and state or context dependence of the neural code. Here, we consider response modeling as a dynamic alignment problem and model stimulus and response jointly by a mixed pair hidden Markov model (MPH). In MPHs, multiple stimulus-response relationships (e.g., receptive fields) are represented by different states or groups of states in a Markov chain. Each stimulus-response relationship features temporal flexibility, allowing modeling of variable response latencies, including noisy ones. We derive algorithms for learning of MPH parameters and for inference of spike response probabilities. We show that some linear-nonlinear Poisson cascade (LNP) models are a special case of MPHs. We demonstrate the efficiency and usefulness of MPHs in simulations of both jittered and switching spike responses to white noise and natural stimuli. Furthermore, we apply MPHs to extracellular single and multi-unit data recorded in cortical brain areas of singing birds to showcase a novel method for estimating response lag distributions. MPHs allow simultaneous estimation of receptive fields, latency statistics, and hidden state dynamics and so can help to uncover complex stimulus response relationships that are subject to variable timing and involve diverse neural codes. PMID:24625448

The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids

NASA Astrophysics Data System (ADS)

Zolghadr, Amin Reza; Ghatee, Mohammad Hadi; Moosavi, Fatemeh

2016-08-01

Partial atomic charges using various quantum mechanical calculations for [Cnmim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF4, PF6, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.

Aqueous TMAO solutions as seen by theoretical THz spectroscopy: hydrophilic versus hydrophobic water.

PubMed

Imoto, Sho; Forbert, Harald; Marx, Dominik

2018-02-28

Solvation of trimethylamine-N-oxide (TMAO) by water is of great fundamental interest because this small molecule has both strongly hydrophilic and large hydrophobic groups at its opposite ends and, furthermore, stabilizes proteins against temperature and pressure denaturation. Since hydrophilic and hydrophobic groups affect the structural dynamics of the respective solvation water molecules in vastly different ways, we dissect their distinct influences on the THz spectrum of TMAO(aq) by using ab initio molecular dynamics simulations. In particular, we demonstrate that exclusively electronic polarization and charge transfer effects, being absent in the usual fixed-charge biomolecular force fields, are responsible for the significant enhancement of the effective molecular dipole moment of hydrophilic solvation water. This, in turn, leads to pronounced solute-solvent couplings and thus to specific THz modes that involve well-defined H-bond bending and stretching motion being characteristic to hydrophilic solvation. The THz response of individual H-bonded pairs of water molecules involving hydrophobic solvation water, in stark contrast, is nearly indistinguishable from such pairs in bulk water. Transcending the specific case, THz spectroscopy is suggested to be an ideal experimental approach to unravel the controversial piezolytic properties of TMAO including its counteracting effect on pressure-induced denaturation of proteins.

a Norm Pairing in Formal Modules

NASA Astrophysics Data System (ADS)

Vostokov, S. V.

1980-02-01

A pairing of the multiplicative group of a local field (a finite extension of the field of p-adic numbers Qp) with the group of points of a Lubin-Tate formal group is defined explicitly. The values of the pairing are roots of an isogeny of the formal group. The main properties of this pairing are established: bilinearity, invariance under the choice of a local uniformizing element, and independence of the method of expanding elements into series with respect to this uniformizing element. These properties of the pairing are used to prove that it agrees with the generalized Hilbert norm residue symbol when the field over whose ring of integers the formal group is defined is totally ramified over Qp. This yields an explicit expression for the generalized Hilbert symbol on the group of points of the formal group. Bibliography: 12 titles.

Dynamic Tunnel Usability Study: Format Recommendations for Synthetic Vision System Primary Flight Displays

NASA Technical Reports Server (NTRS)

Arthur, Jarvis J., III; Prinzel, Lawrence J., III; Kramer, Lynda J.; Bailey, Randall E.

2006-01-01

A usability study evaluating dynamic tunnel concepts has been completed under the Aviation Safety and Security Program, Synthetic Vision Systems Project. The usability study was conducted in the Visual Imaging Simulator for Transport Aircraft Systems (VISTAS) III simulator in the form of questionnaires and pilot-in-the-loop simulation sessions. Twelve commercial pilots participated in the study to determine their preferences via paired comparisons and subjective rankings regarding the color, line thickness and sensitivity of the dynamic tunnel. The results of the study showed that color was not significant in pilot preference paired comparisons or in pilot rankings. Line thickness was significant for both pilot preference paired comparisons and in pilot rankings. The preferred line/halo thickness combination was a line width of 3 pixels and a halo of 4 pixels. Finally, pilots were asked their preference for the current dynamic tunnel compared to a less sensitive dynamic tunnel. The current dynamic tunnel constantly gives feedback to the pilot with regard to path error while the less sensitive tunnel only changes as the path error approaches the edges of the tunnel. The tunnel sensitivity comparison results were not statistically significant.

Investigation of the interaction dynamics of a pair of laser-induced bubbles generated at the same time through double-exposure strobe method and numerical simulations

NASA Astrophysics Data System (ADS)

Han, Bing; Liu, Liu; Ni, Xiao-Wu

2017-08-01

In order to understand the interaction dynamics of a pair of laser-induced bubbles, a double-exposure strobe photography experimental setup is build up to study the temporal evolution of the bubble pairs and to measure the transient bubble-interface moving speed. The interaction mechanisms of the bubble pairs are discussed together with the numerical results obtained through OpenFOAM. It is shown that the direction and the velocity of the jetting could be controlled by the relative size and the relative initiation distance of the bubble pair, when the bubbles are generated at the same time, i.e., in-phase. The liquid jet is considered to be a penetrating jet. The jet is originated from the smaller bubble and clearly protruding outside of the bigger bubble. The parameter space of the relative size and the initiation distance of the bubble pair allowing the formation of the penetrating jet are very narrow. It is concluded that the liquid jet induced by the bubble interactions resulted from the collapse and the rebound of the smaller bubble nearby the bigger bubble. This is defined as the "catapult effect." Such a directional liquid transportation is a promising tool as a micro-injector or a micro-pump. The investigation results could be also supplementary to the understandings of the bubble dynamics.

Hurricane impacts on a pair of coastal forested watersheds: implications of selective hurricane damage to forest structure and streamflow dynamics

Treesearch

A.D. Jayakaran; T.M. Williams; H. Ssegane; D.M. Amatya; B. Song; C.C. Trettin

2014-01-01

Hurricanes are infrequent but influential disruptors of ecosystem processes in the southeastern Atlantic and Gulf coasts. Every southeastern forested wetland has the potential to be struck by a tropical cyclone. We examined the impact of Hurricane Hugo on two paired coastal South Carolina watersheds in terms of streamflow and vegetation dynamics, both before and after...

Imaging of super-fast dynamics and flow instabilities of superconducting vortices

DOE PAGES

Embon, L.; Anahory, Y.; Jelić, Ž. L.; ...

2017-07-20

Quantized magnetic vortices driven by electric current determine key electromagnetic properties of superconductors. And while the dynamic behavior of slow vortices has been thoroughly investigated, the physics of ultrafast vortices under strong currents remains largely unexplored. Here, we use a nanoscale scanning superconducting quantum interference device to image vortices penetrating into a superconducting Pb film at rates of tens of GHz and moving with velocities of up to tens of km/s, which are not only much larger than the speed of sound but also exceed the pair-breaking speed limit of superconducting condensate. These experiments reveal formation of mesoscopic vortex channelsmore » which undergo cascades of bifurcations as the current and magnetic field increase. Our numerical simulations predict metamorphosis of fast Abrikosov vortices into mixed Abrikosov-Josephson vortices at even higher velocities. Our work offers an insight into the fundamental physics of dynamic vortex states of superconductors at high current densities, crucial for many applications.« less

Flexible Ionic-Electronic Hybrid Oxide Synaptic TFTs with Programmable Dynamic Plasticity for Brain-Inspired Neuromorphic Computing.

PubMed

John, Rohit Abraham; Ko, Jieun; Kulkarni, Mohit R; Tiwari, Naveen; Chien, Nguyen Anh; Ing, Ng Geok; Leong, Wei Lin; Mathews, Nripan

2017-08-01

Emulation of biological synapses is necessary for future brain-inspired neuromorphic computational systems that could look beyond the standard von Neuman architecture. Here, artificial synapses based on ionic-electronic hybrid oxide-based transistors on rigid and flexible substrates are demonstrated. The flexible transistors reported here depict a high field-effect mobility of ≈9 cm 2 V -1 s -1 with good mechanical performance. Comprehensive learning abilities/synaptic rules like paired-pulse facilitation, excitatory and inhibitory postsynaptic currents, spike-time-dependent plasticity, consolidation, superlinear amplification, and dynamic logic are successfully established depicting concurrent processing and memory functionalities with spatiotemporal correlation. The results present a fully solution processable approach to fabricate artificial synapses for next-generation transparent neural circuits. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optimization of the molecular dynamics method for simulations of DNA and ion transport through biological nanopores.

PubMed

Wells, David B; Bhattacharya, Swati; Carr, Rogan; Maffeo, Christopher; Ho, Anthony; Comer, Jeffrey; Aksimentiev, Aleksei

2012-01-01

Molecular dynamics (MD) simulations have become a standard method for the rational design and interpretation of experimental studies of DNA translocation through nanopores. The MD method, however, offers a multitude of algorithms, parameters, and other protocol choices that can affect the accuracy of the resulting data as well as computational efficiency. In this chapter, we examine the most popular choices offered by the MD method, seeking an optimal set of parameters that enable the most computationally efficient and accurate simulations of DNA and ion transport through biological nanopores. In particular, we examine the influence of short-range cutoff, integration timestep and force field parameters on the temperature and concentration dependence of bulk ion conductivity, ion pairing, ion solvation energy, DNA structure, DNA-ion interactions, and the ionic current through a nanopore.

Liquid metal-organic frameworks

NASA Astrophysics Data System (ADS)

Gaillac, Romain; Pullumbi, Pluton; Beyer, Kevin A.; Chapman, Karena W.; Keen, David A.; Bennett, Thomas D.; Coudert, François-Xavier

2017-11-01

Metal-organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields, covering engineering, physics, chemistry, biology and medicine. Until recently, research has focused almost entirely on crystalline structures, yet now a clear trend is emerging, shifting the emphasis onto disordered states, including `defective by design’ crystals, as well as amorphous phases such as glasses and gels. Here we introduce a strongly associated MOF liquid, obtained by melting a zeolitic imidazolate framework. We combine in situ variable temperature X-ray, ex situ neutron pair distribution function experiments, and first-principles molecular dynamics simulations to study the melting phenomenon and the nature of the liquid obtained. We demonstrate from structural, dynamical, and thermodynamical information that the chemical configuration, coordinative bonding, and porosity of the parent crystalline framework survive upon formation of the MOF liquid.

Liquid metal-organic frameworks.

PubMed

Gaillac, Romain; Pullumbi, Pluton; Beyer, Kevin A; Chapman, Karena W; Keen, David A; Bennett, Thomas D; Coudert, François-Xavier

2017-11-01

Metal-organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields, covering engineering, physics, chemistry, biology and medicine. Until recently, research has focused almost entirely on crystalline structures, yet now a clear trend is emerging, shifting the emphasis onto disordered states, including 'defective by design' crystals, as well as amorphous phases such as glasses and gels. Here we introduce a strongly associated MOF liquid, obtained by melting a zeolitic imidazolate framework. We combine in situ variable temperature X-ray, ex situ neutron pair distribution function experiments, and first-principles molecular dynamics simulations to study the melting phenomenon and the nature of the liquid obtained. We demonstrate from structural, dynamical, and thermodynamical information that the chemical configuration, coordinative bonding, and porosity of the parent crystalline framework survive upon formation of the MOF liquid.

Liquid metal–organic frameworks

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

Gaillac, Romain; Pullumbi, Pluton; Beyer, Kevin A.

Metal–organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields, covering engineering, physics, chemistry, biology and medicine. Until recently, research has focused almost entirely on crystalline structures, yet now a clear trend is emerging, shifting the emphasis onto disordered states, including ‘defective by design’ crystals, as well as amorphous phases such as glasses and gels. Here we introduce a strongly associated MOF liquid, obtained by melting a zeolitic imidazolate framework. We combine in situ variable temperature X-ray, ex situ neutron pair distribution function experiments, and first-principles molecular dynamics simulations to study themore » melting phenomenon and the nature of the liquid obtained. We demonstrate from structural, dynamical, and thermodynamical information that the chemical configuration, coordinative bonding, and porosity of the parent crystalline framework survive upon formation of the MOF liquid.« less

Optically transduced MEMS magnetometer

DOEpatents

Nielson, Gregory N; Langlois, Eric

2014-03-18

MEMS magnetometers with optically transduced resonator displacement are described herein. Improved sensitivity, crosstalk reduction, and extended dynamic range may be achieved with devices including a deflectable resonator suspended from the support, a first grating extending from the support and disposed over the resonator, a pair of drive electrodes to drive an alternating current through the resonator, and a second grating in the resonator overlapping the first grating to form a multi-layer grating having apertures that vary dimensionally in response to deflection occurring as the resonator mechanically resonates in a plane parallel to the first grating in the presence of a magnetic field as a function of the Lorentz force resulting from the alternating current. A plurality of such multi-layer gratings may be disposed across a length of the resonator to provide greater dynamic range and/or accommodate fabrication tolerances.

High-throughput separation of cells by dielectrophoresis enhanced with 3D gradient AC electric field.

PubMed

Tada, Shigeru; Hayashi, Masako; Eguchi, Masanori; Tsukamoto, Akira

2017-11-01

We propose a novel, high-performance dielectrophoretic (DEP) cell-separation flow chamber with a parallel-plate channel geometry. The flow chamber, consisting of a planar electrode on the top and an interdigitated-pair electrode array at the bottom, was developed to facilitate the separation of cells by creating a nonuniform AC electric field throughout the volume of the flow chamber. The operation and performance of the device were evaluated using live and dead human epithermal breast (MCF10A) cells. The separation dynamics of the cell suspension in the flow chamber was also investigated by numerically simulating the trajectories of individual cells. A theoretical model to describe the dynamic cell behavior under the action of DEP, including dipole-dipole interparticle, viscous, and gravitational forces, was developed. The results demonstrated that the live cells traveling through the flow chamber congregated into sites where the electric field gradient was minimal, in the middle of the flow stream slightly above the centerlines of the grounded electrodes at the bottom. Meanwhile, the dead cells were trapped on the edges of the high-voltage electrodes at the bottom. Cells were thus successfully separated with a remarkably high separation ratio (∼98%) at the appropriately tuned field frequency and applied voltage. The numerically predicted behavior and spatial distribution of the cells during separation also showed good agreement with those observed experimentally.

Dynamics of Dirac strings and monopolelike excitations in chiral magnets under a current drive

DOE PAGES

Lin, Shi -Zeng; Saxena, Avadh

2016-02-10

Skyrmion lines in metallic chiral magnets carry an emergent magnetic field experienced by the conduction electrons. The inflow and outflow of this field across a closed surface is not necessarily equal, thus it allows for the existence of emergent monopoles. One example is a segment of skyrmion line inside a crystal, where a monopole and antimonopole pair is connected by the emergent magnetic flux line. This is a realization of Dirac stringlike excitations. Here we study the dynamics of monopoles in chiral magnets under an electric current. We show that in the process of creation of skyrmion lines, skyrmion linemore » segments are first created via the proliferation of monopoles and antimonopoles. Then these line segments join and span the whole system through the annihilation of monopoles. The skyrmion lines are destroyed via the proliferation of monopoles and antimonopoles at high currents, resulting in a chiral liquid phase. We also propose to create the monopoles in a controlled way by applying an inhomogeneous current to a crystal. Remarkably, an electric field component in the magnetic field direction proportional to the current squared in the low current region is induced by the motion of distorted skyrmion lines, in addition to the Hall and longitudinal voltage. As a result, the existence of monopoles can be inferred from transport or imaging measurements.« less

Use of wavelet-packet transforms to develop an engineering model for multifractal characterization of mutation dynamics in pathological and nonpathological gene sequences

NASA Astrophysics Data System (ADS)

Walker, David Lee

1999-12-01

This study uses dynamical analysis to examine in a quantitative fashion the information coding mechanism in DNA sequences. This exceeds the simple dichotomy of either modeling the mechanism by comparing DNA sequence walks as Fractal Brownian Motion (fbm) processes. The 2-D mappings of the DNA sequences for this research are from Iterated Function System (IFS) (Also known as the ``Chaos Game Representation'' (CGR)) mappings of the DNA sequences. This technique converts a 1-D sequence into a 2-D representation that preserves subsequence structure and provides a visual representation. The second step of this analysis involves the application of Wavelet Packet Transforms, a recently developed technique from the field of signal processing. A multi-fractal model is built by using wavelet transforms to estimate the Hurst exponent, H. The Hurst exponent is a non-parametric measurement of the dynamism of a system. This procedure is used to evaluate gene- coding events in the DNA sequence of cystic fibrosis mutations. The H exponent is calculated for various mutation sites in this gene. The results of this study indicate the presence of anti-persistent, random walks and persistent ``sub-periods'' in the sequence. This indicates the hypothesis of a multi-fractal model of DNA information encoding warrants further consideration. This work examines the model's behavior in both pathological (mutations) and non-pathological (healthy) base pair sequences of the cystic fibrosis gene. These mutations both natural and synthetic were introduced by computer manipulation of the original base pair text files. The results show that disease severity and system ``information dynamics'' correlate. These results have implications for genetic engineering as well as in mathematical biology. They suggest that there is scope for more multi-fractal models to be developed.

Simple Physics-Based Analytical Formulas for the Potentials of Mean Force of the Interaction of Amino Acid Side Chains in Water. VII. Charged-Hydrophobic/Polar and Polar-Hydrophobic/Polar Side Chains.

PubMed

Makowski, Mariusz; Liwo, Adam; Scheraga, Harold A

2017-01-19

The physics-based potentials of side-chain-side-chain interactions corresponding to pairs composed of charged and polar, polar and polar, charged and hydrophobic, and hydrophobic and hydrophobic side chains have been determined. A total of 144 four-dimensional potentials of mean force (PMFs) of all possible pairs of molecules modeling these pairs were determined by umbrella-sampling molecular dynamics simulations in explicit water as functions of distance and orientation, and the analytical expressions were then fitted to the PMFs. Depending on the type of interacting sites, the analytical approximation to the PMF is a sum of terms corresponding to van der Waals interactions and cavity-creation involving the nonpolar sections of the side chains and van der Waals, cavity-creation, and electrostatic (charge-dipole or dipole-dipole) interaction energies and polarization energies involving the charged or polar sections of the side chains. The model used in this work reproduces all features of the interacting pairs. The UNited RESidue force field with the new side-chain-side-chain interaction potentials was preliminarily tested with the N-terminal part of the B-domain of staphylococcal protein A (PDBL 1BDD ; a three-α-helix bundle) and UPF0291 protein YnzC from Bacillus subtilis (PDB: 2HEP ; an α-helical hairpin).

Current sensing circuit

NASA Technical Reports Server (NTRS)

Franke, Ralph J. (Inventor)

1996-01-01

A current sensing circuit is described in which a pair of bipolar transistors are arranged with a pair of field effect transistors such that the field effect transistors absorb most of the supply voltage associated with a load.

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

Philippov, Alexander A.; Cerutti, Benoit; Spitkovsky, Anatoly

It has recently been demonstrated that self-consistent particle-in-cell simulations of low-obliquity pulsar magnetospheres in flat spacetime show weak particle acceleration and no pair production near the poles. We investigate the validity of this conclusion in a more realistic spacetime geometry via general-relativistic particle-in-cell simulations of the aligned pulsar magnetosphere with pair formation. We find that the addition of the frame-dragging effect makes the local current density along the magnetic field larger than the Goldreich–Julian value, which leads to unscreened parallel electric fields and the ignition of a pair cascade. When pair production is active, we observe field oscillations in themore » open field bundle, which could be related to pulsar radio emission. We conclude that general-relativistic effects are essential for the existence of the pulsar mechanism in low-obliquity rotators.« less

Solitonic excitations in collisions of superfluid nuclei a qualitatively new phenomenon distinct from the Josephson effect

NASA Astrophysics Data System (ADS)

Sekizawa, Kazuyuki; Wlazłowski, Gabriel; Magierski, Piotr

2017-11-01

Recently, we have reported a novel role of pairing in low-energy heavy ion reactions at energies above the Coulomb barrier, which may have a detectable impact on reaction outcomes, such as the kinetic energy of fragments and the fusion cross section [arXiv:1611.10261, arXiv:1702.00069]. The phenomenon mimics the one studied experimentally with ultracold atomic gases, where two clouds of fermionic superfluids with different phases of the pairing fields are forced to merge, inducing various excitation modes of the pairing field. Although it originates from the phase difference of the pairing fields, the physics behind it is markedly different from the so-called Josephson effect. In this short contribution, we will briefly outline the results discussed in our recent papers and explain relations with the field of ultracold atomic gases.

Electric Field Screening with Backflow at Pulsar Polar Cap

NASA Astrophysics Data System (ADS)

Kisaka, Shota; Asano, Katsuaki; Terasawa, Toshio

2016-09-01

Recent γ-ray observations suggest that particle acceleration occurs at the outer region of the pulsar magnetosphere. The magnetic field lines in the outer acceleration region (OAR) are connected to the neutron star surface (NSS). If copious electron-positron pairs are produced near the NSS, such pairs flow into the OAR and screen the electric field there. To activate the OAR, the electromagnetic cascade due to the electric field near the NSS should be suppressed. However, since a return current is expected along the field lines through the OAR, the outflow extracted from the NSS alone cannot screen the electric field just above the NSS. In this paper, we analytically and numerically study the electric field screening at the NSS, taking into account the effects of the backflowing particles from the OAR. In certain limited cases, the electric field is screened without significant pair cascade if only ultra-relativistic particles (γ \\gg 1) flow back to the NSS. On the other hand, if electron-positron pairs with a significant number density and mildly relativistic temperature, expected to distribute in a wide region of the magnetosphere, flow back to the NSS, these particles adjust the current and charge densities so that the electric field can be screened without pair cascade. We obtain the condition needed for the number density of particles to screen the electric field at the NSS. We also find that in the ion-extracted case from the NSS, bunches of particles are ejected to the outer region quasi-periodically, which is a possible mechanism of observed radio emission.

Protein Phosphatase 4 Promotes Chromosome Pairing and Synapsis, and Contributes to Maintaining Crossover Competence with Increasing Age

PubMed Central

Sato-Carlton, Aya; Li, Xuan; Crawley, Oliver; Testori, Sarah; Martinez-Perez, Enrique; Sugimoto, Asako; Carlton, Peter M.

2014-01-01

Prior to the meiotic divisions, dynamic chromosome reorganizations including pairing, synapsis, and recombination of maternal and paternal chromosome pairs must occur in a highly regulated fashion during meiotic prophase. How chromosomes identify each other's homology and exclusively pair and synapse with their homologous partners, while rejecting illegitimate synapsis with non-homologous chromosomes, remains obscure. In addition, how the levels of recombination initiation and crossover formation are regulated so that sufficient, but not deleterious, levels of DNA breaks are made and processed into crossovers is not understood well. We show that in Caenorhabditis elegans, the highly conserved Serine/Threonine protein phosphatase PP4 homolog, PPH-4.1, is required independently to carry out four separate functions involving meiotic chromosome dynamics: (1) synapsis-independent chromosome pairing, (2) restriction of synapsis to homologous chromosomes, (3) programmed DNA double-strand break initiation, and (4) crossover formation. Using quantitative imaging of mutant strains, including super-resolution (3D-SIM) microscopy of chromosomes and the synaptonemal complex, we show that independently-arising defects in each of these processes in the absence of PPH-4.1 activity ultimately lead to meiotic nondisjunction and embryonic lethality. Interestingly, we find that defects in double-strand break initiation and crossover formation, but not pairing or synapsis, become even more severe in the germlines of older mutant animals, indicating an increased dependence on PPH-4.1 with increasing maternal age. Our results demonstrate that PPH-4.1 plays multiple, independent roles in meiotic prophase chromosome dynamics and maintaining meiotic competence in aging germlines. PP4's high degree of conservation suggests it may be a universal regulator of meiotic prophase chromosome dynamics. PMID:25340746

Tangled nonlinear driven chain reactions of all optical singularities

NASA Astrophysics Data System (ADS)

Vasil'ev, V. I.; Soskin, M. S.

2012-03-01

Dynamics of polarization optical singularities chain reactions in generic elliptically polarized speckle fields created in photorefractive crystal LiNbO3 was investigated in details Induced speckle field develops in the tens of minutes scale due to photorefractive 'optical damage effect' induced by incident beam of He-Ne laser. It was shown that polarization singularities develop through topological chain reactions of developing speckle fields driven by photorefractive nonlinearities induced by incident laser beam. All optical singularities (C points, optical vortices, optical diabolos,) are defined by instantaneous topological structure of the output wavefront and are tangled by singular optics lows. Therefore, they have develop in tangled way by six topological chain reactions driven by nonlinear processes in used nonlinear medium (photorefractive LiNbO3:Fe in our case): C-points and optical diabolos for right (left) polarized components domains with orthogonally left (right) polarized optical vortices underlying them. All elements of chain reactions consist from loop and chain links when nucleated singularities annihilated directly or with alien singularities in 1:9 ratio. The topological reason of statistics was established by low probability of far enough separation of born singularities pair from existing neighbor singularities during loop trajectories. Topology of developing speckle field was measured and analyzed by dynamic stokes polarimetry with few seconds' resolution. The hierarchy of singularities govern scenario of tangled chain reactions was defined. The useful space-time data about peculiarities of optical damage evolution were obtained from existence and parameters of 'islands of stability' in developing speckle fields.

A longitudinal study of the sociosexual dynamics in a captive family group of wolves: the University of Connecticut wolf project.

PubMed

Jenks, Susan M

2011-11-01

An interest in the role of the social environment on the evolution of behavior led Professor Benson Ginsburg to studies of wolf social behavior. He initiated the University of Connecticut wolf project with a family group of wolves housed in a protected enclosure in an isolated area of campus. One aim of this project was to conduct a longitudinal study of a family group of wolves in order to understand the proximate behavioral mechanisms underlying mating dynamics with a degree of control and opportunistic observation that could not be achieved through field studies. The development of social relationships and the dynamics of mating were observed for 9 years. As in nature, agonistic relationships strongly influenced reproductive success, successful breeding was limited to a single pair each season, and the behavioral dynamics included status transitions with breeder rotations. Our work, when combined with the results of other captive wolf studies, has contributed valuable information to the general understanding of wolf social behavior, especially regarding the proximate behavior patterns underlying group social interactions and reproduction. This understanding has broadened perspectives on the dynamic interplay between social behavior and evolutionary processes.

Molecular dynamics study of the conformational properties of cyclohexadecane

NASA Astrophysics Data System (ADS)

Zhang, Renshi; Mattice, Wayne L.

1993-06-01

Molecular dynamics has been used for the first time for the study of the conformational properties of cyclohexadecane, c-C16H32. By analyzing a long molecular dynamics trajectory (14.5 ns) at 450 K, equilibrium statistics such as the relative populations of different isomeric conformers and the probability ratios, p(gt)/p(tt), p(gg)/p(tt), and p(gg)/p(gtg), of different conformational segments, have been studied. The dynamic properties including the transition modes of gauche migration and gauche-pair creation, which have been reported before in n-alkanes, and the auto- and cross-correlations of the bond dihedral angles, have also been obtained. It was possible to make direct comparisons on some of the statistics with theory and experiment. Most of the results extracted from the molecular dynamics trajectory lie in between previously reported experimental and theoretical values. Many previously predicted conformers have been confirmed by our simulations. The results of the population probability of the most populated conformer seems to suggest that an earlier discrepancy between the theoretical works and an experimental work originates from insufficient samplings in earlier theoretical works, rather than from their inaccurate force field.

A THEORETICAL STUDY OF THE BUILD-UP OF THE SUN’S POLAR MAGNETIC FIELD BY USING A 3D KINEMATIC DYNAMO MODEL

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

Hazra, Gopal; Choudhuri, Arnab Rai; Miesch, Mark S., E-mail: ghazra@physics.iisc.ernet.in, E-mail: arnab@physics.iisc.ernet.in, E-mail: miesch@ucar.edu

2017-01-20

We develop a three-dimensional kinematic self-sustaining model of the solar dynamo in which the poloidal field generation is from tilted bipolar sunspot pairs placed on the solar surface above regions of strong toroidal field by using the SpotMaker algorithm, and then the transport of this poloidal field to the tachocline is primarily caused by turbulent diffusion. We obtain a dipolar solution within a certain range of parameters. We use this model to study the build-up of the polar magnetic field and show that some insights obtained from surface flux transport models have to be revised. We present results obtained bymore » putting a single bipolar sunspot pair in a hemisphere and two symmetrical sunspot pairs in two hemispheres. We find that the polar fields produced by them disappear due to the upward advection of poloidal flux at low latitudes, which emerges as oppositely signed radial flux and which is then advected poleward by the meridional flow. We also study the effect that a large sunspot pair, violating Hale’s polarity law, would have on the polar field. We find that there would be some effect—especially if the anti-Hale pair appears at high latitudes in the mid-phase of the cycle—though the effect is not very dramatic.« less

Control of lasing from a highly photoexcited semiconductor microcavity

NASA Astrophysics Data System (ADS)

Hsu, Feng-Kuo

Technological advances in the fabrication of optical cavities and crystal growth have enabled the studies on macroscopic quantum states and emergent nonequilibrium phenomena of light-matter hybrids in condensed matter. Optical excitations in a semiconductor microcavity can result in a coupled electron-hole-photon (e-h-gamma) system, in which various many-body physics can be studied by varying particle densities and particle-particle interactions. Recently there have been reports of phenomena analogous to Bose-Einstein condensates or superfluids for exciton-polaritons in a microcavity. An exciton-polariton is a quasiparticle resulting from strong coupling between the cavity light field and the exciton (e-h pair) transition, and typically is only stable at a low density ( 10 11 to 1012 cm-2 or less). At a higher density, it has been theoretically predicted that pairing of electrons and holes can result in a BCS-like state at cryogenic temperatures, which can produce cooperative radiation known as superradiance. In this work, we explore cooperative phenomena caused by e-h correlation and many-body effect in a highly photoexcited microcavity at room temperature. High-density e-h plasmas in a photoexcited microcavity are studied under the following conditions: (1) the sample is photoexcited GaAs-based microcavity with large detuning between the band gap Eg of quantum well and cavity resonance to prevent carriers from radiative loss, (2) the density of e-h pairs is high enough to build long-range correlation with the assistance of cavity light field. The Fermi level of electron-hole pairs is about 80 meV above Eg, and (3) the e-h correlation is stabilized through thermal management, which includes modulating the excitation pulse laser temporally and spatially to reduce the heating and carrier diffusion effect. We have observed ultrafast (sub-10 picoseconds) spin-polarized lasing with sizable energy shifts and linewidth broadenings as pump flux is increased. With optically induced confinement, multiple-lasing modes were produced, with sequential lasing time depending on energies. These phenomena are attributed to the spin-dependent stimulated emission from correlated e-h pairs. We further performed a non-degenerate pump-probe spectroscopy to investigate dynamic carrier relaxation. We find transient resonances with significant changes in differential reflectivity that can last more than 1 ns. The resonance exhibits a polarization-dependent splitting in about 1 meV under circularly polarized pumping. All the aforementioned phenomena can be explained by the combination effect of carrier-induced refractive index change and the light-induced e-h correlation. Our research enriches the studies of coupled e-h-gamma systems at room temperature and a high-density regime; however, further experiments and theoretical works are required to claim and clarify the formation of such correlated e-h pairs in a highly photoexcited microcavity. Nonetheless, we have demonstrated that many-body effects can be harnessed to control lasing dynamics and energies in highly photoexcited semiconductor microcavities. We expect an improved understanding of the many-body effect resulted from e-h pairing to help the development of polarization-controlled and wavelength-tunable lasers.

The Choice of PCR Primers Has Great Impact on Assessments of Bacterial Community Diversity and Dynamics in a Wastewater Treatment Plant

PubMed Central

Fredriksson, Nils Johan; Hermansson, Malte; Wilén, Britt-Marie

2013-01-01

Assessments of bacterial community diversity and dynamics are fundamental for the understanding of microbial ecology as well as biotechnological applications. We show that the choice of PCR primers has great impact on the results of analyses of diversity and dynamics using gene libraries and DNA fingerprinting. Two universal primer pairs targeting the 16S rRNA gene, 27F&1492R and 63F&M1387R, were compared and evaluated by analyzing the bacterial community in the activated sludge of a large-scale wastewater treatment plant. The two primer pairs targeted distinct parts of the bacterial community, none encompassing the other, both with similar richness. Had only one primer pair been used, very different conclusions had been drawn regarding dominant phylogenetic and putative functional groups. With 27F&1492R, Betaproteobacteria would have been determined to be the dominating taxa while 63F&M1387R would have described Alphaproteobacteria as the most common taxa. Microscopy and fluorescence in situ hybridization analysis showed that both Alphaproteobacteria and Betaproteobacteria were abundant in the activated sludge, confirming that the two primer pairs target two different fractions of the bacterial community. Furthermore, terminal restriction fragment polymorphism analyses of a series of four activated sludge samples showed that the two primer pairs would have resulted in different conclusions about community stability and the factors contributing to changes in community composition. In conclusion, different PCR primer pairs, although considered universal, target different ranges of bacteria and will thus show the diversity and dynamics of different fractions of the bacterial community in the analyzed sample. We also show that while a database search can serve as an indicator of how universal a primer pair is, an experimental assessment is necessary to evaluate the suitability for a specific environmental sample. PMID:24098498

Digging into the Elusive Localised Solutions of (2+1) Dimensional sine-Gordon Equation

NASA Astrophysics Data System (ADS)

Radha, R.; Senthil Kumar, C.

2018-05-01

In this paper, we revisit the (2+1) dimensional sine-Gordon equation analysed earlier [R. Radha and M. Lakshmanan, J. Phys. A Math. Gen. 29, 1551 (1996)] employing the Truncated Painlevé Approach. We then generate the solutions in terms of lower dimensional arbitrary functions of space and time. By suitably harnessing the arbitrary functions present in the closed form of the solution, we have constructed dromion solutions and studied their collisional dynamics. We have also constructed dromion pairs and shown that the dynamics of the dromion pairs can be turned ON or OFF desirably. In addition, we have also shown that the orientation of the dromion pairs can be changed. Apart from the above classes of solutions, we have also generated compactons, rogue waves and lumps and studied their dynamics.

Cascaded image analysis for dynamic crack detection in material testing

NASA Astrophysics Data System (ADS)

Hampel, U.; Maas, H.-G.

Concrete probes in civil engineering material testing often show fissures or hairline-cracks. These cracks develop dynamically. Starting at a width of a few microns, they usually cannot be detected visually or in an image of a camera imaging the whole probe. Conventional image analysis techniques will detect fissures only if they show a width in the order of one pixel. To be able to detect and measure fissures with a width of a fraction of a pixel at an early stage of their development, a cascaded image analysis approach has been developed, implemented and tested. The basic idea of the approach is to detect discontinuities in dense surface deformation vector fields. These deformation vector fields between consecutive stereo image pairs, which are generated by cross correlation or least squares matching, show a precision in the order of 1/50 pixel. Hairline-cracks can be detected and measured by applying edge detection techniques such as a Sobel operator to the results of the image matching process. Cracks will show up as linear discontinuities in the deformation vector field and can be vectorized by edge chaining. In practical tests of the method, cracks with a width of 1/20 pixel could be detected, and their width could be determined at a precision of 1/50 pixel.

Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field.

PubMed

Liu, Cui; Wang, Yang; Zhao, Dongxia; Gong, Lidong; Yang, Zhongzhi

2014-02-01

The integrity of the genetic information is constantly threatened by oxidizing agents. Oxidized guanines have all been linked to different types of cancers. Theoretical approaches supplement the assorted experimental techniques, and bring new sight and opportunities to investigate the underlying microscopic mechanics. Unfortunately, there is no specific force field to DNA system including oxidized guanines. Taking high level ab initio calculations as benchmark, we developed the ABEEMσπ fluctuating charge force field, which uses multiple fluctuating charges per atom. And it was applied to study the energies, structures and mutations of base pairs containing oxidized guanines. The geometries were obtained in reference to other studies or using B3LYP/6-31+G* level optimization, which is more rational and timesaving among 24 quantum mechanical methods selected and tested by this work. The energies were determined at MP2/aug-cc-pVDZ level with BSSE corrections. Results show that the constructed potential function can accurately simulate the change of H-bond and the buckled angle formed by two base planes induced by oxidized guanine, and it provides reliable information of hydrogen bonding, stacking interaction and the mutation processes. The performance of ABEEMσπ polarizable force field in predicting the bond lengths, bond angles, dipole moments etc. is generally better than those of the common force fields. And the accuracy of ABEEMσπ PFF is close to that of the MP2 method. This shows that ABEEMσπ model is a reliable choice for further research of dynamics behavior of DNA fragment including oxidized guanine. Copyright © 2013 Elsevier Inc. All rights reserved.

Simulation Study of Magnetic Fields Generated by the Electromagnetic Filamentation Instability

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Ramirez-Ruiz, E.; Hardee, P.; Hededal, C. B.; Mizuno, Y.; Fishman, G. J.

2007-01-01

We have investigated the effects of plasma instabilities driven by rapid e(sup plus or minus) pair cascades, which arise in the environment of GRB sources as a result of back-scattering of a seed fraction of the original spectrum. The injection of e(sup plus or minus) pairs induces strong streaming motions in the ambient medium. One therefore expects the pair-enriched medium ahead of the forward shock to be strongly sheared on length scales comparable to the radiation front thickness. Using three-dimensional particle-in-cell simulations, we show that plasma instabilities driven by these streaming e(sup plus or minus) pairs are responsible for the excitation of near-equipartition, turbulent magnetic fields. Our results reveal the importance of the electromagnetic filamentation instability in ensuring an effective coupling between e(sup plus or minus) pairs and ions, and may help explain the origin of large upstream fields in GRB shocks.

Micrometer-Scale Ballistic Transport of Electron Pairs in LaAlO_{3}/SrTiO_{3} Nanowires.

PubMed

Tomczyk, Michelle; Cheng, Guanglei; Lee, Hyungwoo; Lu, Shicheng; Annadi, Anil; Veazey, Joshua P; Huang, Mengchen; Irvin, Patrick; Ryu, Sangwoo; Eom, Chang-Beom; Levy, Jeremy

2016-08-26

High-mobility complex-oxide heterostructures and nanostructures offer new opportunities for extending the paradigm of quantum transport beyond the realm of traditional III-V or carbon-based materials. Recent quantum transport investigations with LaAlO_{3}/SrTiO_{3}-based quantum dots reveal the existence of a strongly correlated phase in which electrons form spin-singlet pairs without becoming superconducting. Here, we report evidence for the micrometer-scale ballistic transport of electron pairs in quasi-1D LaAlO_{3}/SrTiO_{3} nanowire cavities. In the paired phase, Fabry-Perot-like quantum interference is observed, in sync with conductance oscillations observed in the superconducting regime (at a zero magnetic field). Above a critical magnetic field B_{p}, the electron pairs unbind and the conductance oscillations shift with the magnetic field. These experimental observations extend the regime of ballistic electronic transport to strongly correlated phases.

Task Repetition and Its Impact on EFL Children's Negotiation of Meaning Strategies and Pair Dynamics: An Exploratory Study

ERIC Educational Resources Information Center

del Pilar García Mayo, Maria; Imaz Agirre, Ainara

2016-01-01

Little research has been carried out on the effect of task repetition on young learners' negotiation of meaning (NoM) strategies and on pair dynamics. The present study aims to fill this gap by analysing the interaction of 60 dyads of third- and fourth-year primary English as a foreign language learners (8-9, 9-10 years old, respectively) while…

Effect of magnetic field on the phase transition in dusty plasma

NASA Astrophysics Data System (ADS)

Jaiswal, Surabhi; Thomas, Edward; Mukherjee, Rupak

2017-10-01

The formation of self-consistent crystalline structure is a well-known phenomenon in complex plasmas. In most experiments the pressure and rf power are the main controlling parameter in determining the phase of the system. We have studied the effect of externally applied magnetic field on the configuration of plasma crystals, suspended in the sheath of a radio-frequency discharge using the Magnetized Dusty Plasma Experiment (MDPX) device. Experiments are performed at a fixed pressure and rf power where a crystalline structure formed within the confining ring, but ramping the magnetic field up to 1.28 T. We report on the breakdown of the crystalline structure with increasing magnetic field. The magnetic field affects the dynamics of the plasma particles and first leads to a rotation of the crystal. At higher magnetic field, there is a radial variation (shear) in the angular velocity of the moving particles which we believe leads to the melting of the crystal. This melting is confirmed by evaluating the variation of the pair correlation function as a function of magnetic field. This work was supported by the US Dept. of Energy, DE - SC0010485.

Non-equilibrium effects of diatomic and polyatomic gases on the shock-vortex interaction based on the second-order constitutive model of the Boltzmann-Curtiss equation

NASA Astrophysics Data System (ADS)

Singh, S.; Karchani, A.; Myong, R. S.

2018-01-01

The rotational mode of molecules plays a critical role in the behavior of diatomic and polyatomic gases away from equilibrium. In order to investigate the essence of the non-equilibrium effects, the shock-vortex interaction problem was investigated by employing an explicit modal discontinuous Galerkin method. In particular, the first- and second-order constitutive models for diatomic and polyatomic gases derived rigorously from the Boltzmann-Curtiss kinetic equation were solved in conjunction with the physical conservation laws. As compared with a monatomic gas, the non-equilibrium effects result in a substantial change in flow fields in both macroscale and microscale shock-vortex interactions. Specifically, the computational results showed three major effects of diatomic and polyatomic gases on the shock-vortex interaction: (i) the generation of the third sound waves and additional reflected shock waves with strong and enlarged expansion, (ii) the dominance of viscous vorticity generation, and (iii) an increase in enstrophy with increasing bulk viscosity, related to the rotational mode of gas molecules. Moreover, it was shown that there is a significant discrepancy in flow fields between the microscale and macroscale shock-vortex interactions in diatomic and polyatomic gases. The quadrupolar acoustic wave source structures, which are typically observed in macroscale shock-vortex interactions, were not found in any microscale shock-vortex interactions. The physics of the shock-vortex interaction was also investigated in detail to examine vortex deformation and evolution dynamics over an incident shock wave. A comparative study of first- and second-order constitutive models was also conducted for the enstrophy and dissipation rate. Finally, the study was extended to the shock-vortex pair interaction case to examine the effects of pair interaction on vortex deformation and evolution dynamics.

Pulse shape optimization for electron-positron production in rotating fields

NASA Astrophysics Data System (ADS)

Fillion-Gourdeau, François; Hebenstreit, Florian; Gagnon, Denis; MacLean, Steve

2017-07-01

We optimize the pulse shape and polarization of time-dependent electric fields to maximize the production of electron-positron pairs via strong field quantum electrodynamics processes. The pulse is parametrized in Fourier space by a B -spline polynomial basis, which results in a relatively low-dimensional parameter space while still allowing for a large number of electric field modes. The optimization is performed by using a parallel implementation of the differential evolution, one of the most efficient metaheuristic algorithms. The computational performance of the numerical method and the results on pair production are compared with a local multistart optimization algorithm. These techniques allow us to determine the pulse shape and field polarization that maximize the number of produced pairs in computationally accessible regimes.

Closing loop base pairs in RNA loop-loop complexes: structural behavior, interaction energy and solvation analysis through molecular dynamics simulations.

PubMed

Golebiowski, Jérôme; Antonczak, Serge; Fernandez-Carmona, Juan; Condom, Roger; Cabrol-Bass, Daniel

2004-12-01

Nanosecond molecular dynamics using the Ewald summation method have been performed to elucidate the structural and energetic role of the closing base pair in loop-loop RNA duplexes neutralized by Mg2+ counterions in aqueous phases. Mismatches GA, CU and Watson-Crick GC base pairs have been considered for closing the loop of an RNA in complementary interaction with HIV-1 TAR. The simulations reveal that the mismatch GA base, mediated by a water molecule, leads to a complex that presents the best compromise between flexibility and energetic contributions. The mismatch CU base pair, in spite of the presence of an inserted water molecule, is too short to achieve a tight interaction at the closing-loop junction and seems to force TAR to reorganize upon binding. An energetic analysis has allowed us to quantify the strength of the interactions of the closing and the loop-loop pairs throughout the simulations. Although the water-mediated GA closing base pair presents an interaction energy similar to that found on fully geometry-optimized structure, the water-mediated CU closing base pair energy interaction reaches less than half the optimal value.

Paired-Associate Learning Ability Accounts for Unique Variance in Orthographic Learning

ERIC Educational Resources Information Center

Wang, Hua-Chen; Wass, Malin; Castles, Anne

2017-01-01

Paired-associate learning is a dynamic measure of the ability to form new links between two items. This study aimed to investigate whether paired-associate learning ability is associated with success in orthographic learning, and if so, whether it accounts for unique variance beyond phonological decoding ability and orthographic knowledge. A group…

Point sensitive NMR imaging system using a magnetic field configuration with a spatial minimum

DOEpatents

Eberhard, Philippe H.

1985-01-01

A point-sensitive NMR imaging system (10) in which a main solenoid coil (11) produces a relatively strong and substantially uniform magnetic field and a pair of perturbing coils (PZ1 and PZ2) powered by current in the same direction superimposes a pair of relatively weak perturbing fields on the main field to produce a resultant point of minimum field strength at a desired location in a direction along the Z-axis. Two other pairs of perturbing coils (PX1, PX2; PY1, PY2) superimpose relatively weak field gradients on the main field in directions along the X- and Y-axes to locate the minimum field point at a desired location in a plane normal to the Z-axes. An RF generator (22) irradiates a tissue specimen in the field with radio frequency energy so that desired nuclei in a small volume at the point of minimum field strength will resonate.

Complete particle-pair annihilation as a dynamical signature of the spectral singularity

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

Li, G.R.; Zhang, X.Z.; Song, Z., E-mail: nkquantum@gmail.com

2014-10-15

Motivated by the physical relevance of a spectral singularity of interacting many-particle system, we explore the dynamics of two bosons as well as fermions in one-dimensional system with imaginary delta interaction strength. Based on the exact solution, it shows that the two-particle collision leads to amplitude-reduction of the wave function. For fermion pair, the amplitude-reduction depends on the spin configuration of two particles. In both cases, the residual amplitude can vanish when the relative group velocity of two single-particle Gaussian wave packets with equal width reaches the magnitude of the interaction strength, exhibiting complete particle-pair annihilation at the spectral singularity.more » - Highlights: • We investigate the physical relevance of a spectral singularity. • The two-particle collision leads to amplitude-reduction of the wave function. • There is a singularity spectrum which leads to complete particle-pair annihilation. • Complete particle-pair annihilation can only occur for two distinguishable bosons and singlet fermions. • Pair annihilation provides a detection method of the spectral singularity in the experiment.« less

A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA

PubMed Central

Lavery, Richard; Zakrzewska, Krystyna; Beveridge, David; Bishop, Thomas C.; Case, David A.; Cheatham, Thomas; Dixit, Surjit; Jayaram, B.; Lankas, Filip; Laughton, Charles; Maddocks, John H.; Michon, Alexis; Osman, Roman; Orozco, Modesto; Perez, Alberto; Singh, Tanya; Spackova, Nada; Sponer, Jiri

2010-01-01

It is well recognized that base sequence exerts a significant influence on the properties of DNA and plays a significant role in protein–DNA interactions vital for cellular processes. Understanding and predicting base sequence effects requires an extensive structural and dynamic dataset which is currently unavailable from experiment. A consortium of laboratories was consequently formed to obtain this information using molecular simulations. This article describes results providing information not only on all 10 unique base pair steps, but also on all possible nearest-neighbor effects on these steps. These results are derived from simulations of 50–100 ns on 39 different DNA oligomers in explicit solvent and using a physiological salt concentration. We demonstrate that the simulations are converged in terms of helical and backbone parameters. The results show that nearest-neighbor effects on base pair steps are very significant, implying that dinucleotide models are insufficient for predicting sequence-dependent behavior. Flanking base sequences can notably lead to base pair step parameters in dynamic equilibrium between two conformational sub-states. Although this study only provides limited data on next-nearest-neighbor effects, we suggest that such effects should be analyzed before attempting to predict the sequence-dependent behavior of DNA. PMID:19850719

On the use of magnets to disrupt the physiological compass of birds.

PubMed

Wang, K; Mattern, E; Ritz, T

2006-10-04

Behavioral researchers have attached magnets to birds during orientation experiments, assuming that such magnets will disrupt their ability to obtain magnetic information. Here, we investigate the effect of an attached magnet on the ability to derive directional information from a radical-pair based compass mechanism. We outline in some detail the geometrical symmetries that would allow a bird to identify magnetic directions in a radical-pair based compass. We show that the artificial field through an attached magnet will quickly disrupt the birds' ability to distinguish pole-ward from equator-ward headings, but that much stronger fields are necessary to disrupt their ability to detect the magnetic axis. Together with estimates of the functional limits of a radical-pair based compass, our calculations suggest that artificial fields of comparable size to the geomagnetic field are not generally sufficient to render a radical-pair based compass non-functional.

Immense Magnetic Response of Exciplex Light Emission due to Correlated Spin-Charge Dynamics

NASA Astrophysics Data System (ADS)

Wang, Yifei; Sahin-Tiras, Kevser; Harmon, Nicholas J.; Wohlgenannt, Markus; Flatté, Michael E.

2016-01-01

As carriers slowly move through a disordered energy landscape in organic semiconductors, tiny spatial variations in spin dynamics relieve spin blocking at transport bottlenecks or in the electron-hole recombination process that produces light. Large room-temperature magnetic-field effects (MFEs) ensue in the conductivity and luminescence. Sources of variable spin dynamics generate much larger MFEs if their spatial structure is correlated on the nanoscale with the energetic sites governing conductivity or luminescence such as in coevaporated organic blends within which the electron resides on one molecule and the hole on the other (an exciplex). Here, we show that exciplex recombination in blends exhibiting thermally activated delayed fluorescence produces MFEs in excess of 60% at room temperature. In addition, effects greater than 4000% can be achieved by tuning the device's current-voltage response curve by device conditioning. Both of these immense MFEs are the largest reported values for their device type at room temperature. Our theory traces this MFE and its unusual temperature dependence to changes in spin mixing between triplet exciplexes and light-emitting singlet exciplexes. In contrast, spin mixing of excitons is energetically suppressed, and thus spin mixing produces comparatively weaker MFEs in materials emitting light from excitons by affecting the precursor pairs. Demonstration of immense MFEs in common organic blends provides a flexible and inexpensive pathway towards magnetic functionality and field sensitivity in current organic devices without patterning the constituent materials on the nanoscale. Magnetic fields increase the power efficiency of unconditioned devices by 30% at room temperature, also showing that magnetic fields may increase the efficiency of the thermally activated delayed fluorescence process.

Immense Magnetic Response of Exciplex Light Emission due to Correlated Spin-Charge Dynamics

DOE PAGES

Wang, Yifei; Sahin-Tiras, Kevser; Harmon, Nicholas J.; ...

2016-02-05

As carriers slowly move through a disordered energy landscape in organic semiconductors, tiny spatial variations in spin dynamics relieve spin blocking at transport bottlenecks or in the electron-hole recombination process that produces light. Large room-temperature magnetic-field effects (MFEs) ensue in the conductivity and luminescence. Sources of variable spin dynamics generate much larger MFEs if their spatial structure is correlated on the nanoscale with the energetic sites governing conductivity or luminescence such as in coevaporated organic blends within which the electron resides on one molecule and the hole on the other (an exciplex). Here, we show that exciplex recombination in blendsmore » exhibiting thermally activated delayed fluorescence produces MFEs in excess of 60% at room temperature. In addition, effects greater than 4000% can be achieved by tuning the device’s current-voltage response curve by device conditioning. Both of these immense MFEs are the largest reported values for their device type at room temperature. Our theory traces this MFE and its unusual temperature dependence to changes in spin mixing between triplet exciplexes and light-emitting singlet exciplexes. In contrast, spin mixing of excitons is energetically suppressed, and thus spin mixing produces comparatively weaker MFEs in materials emitting light from excitons by affecting the precursor pairs. Demonstration of immense MFEs in common organic blends provides a flexible and inexpensive pathway towards magnetic functionality and field sensitivity in current organic devices without patterning the constituent materials on the nanoscale. In conclusion, magnetic fields increase the power efficiency of unconditioned devices by 30% at room temperature, also showing that magnetic fields may increase the efficiency of the thermally activated delayed fluorescence process.« less

Bimodal Exciplex Formation in Bimolecular Photoinduced Electron Transfer Revealed by Ultrafast Time-Resolved Infrared Absorption.

PubMed

Koch, Marius; Licari, Giuseppe; Vauthey, Eric

2015-09-03

The dynamics of a moderately exergonic photoinduced charge separation has been investigated by ultrafast time-resolved infrared absorption with the dimethylanthracene/phthalonitrile donor/acceptor pair in solvents covering a broad range of polarity. A distinct spectral signature of an exciplex could be identified in the -C≡N stretching region. On the basis of quantum chemistry calculations, the 4-5 times larger width of this band compared to those of the ions and of the locally excited donor bands is explained by a dynamic distribution of exciplex geometry with different mutual orientations and distances of the constituents and, thus, with varying charge-transfer character. Although spectrally similar, two types of exciplexes could be distinguished by their dynamics: short-lived, "tight", exciplexes generated upon static quenching and longer-lived, "loose", exciplexes formed upon dynamic quenching in parallel with ion pairs. Tight exciplexes were observed in all solvents, except in the least polar diethyl ether where quenching is slower than diffusion. The product distribution of the dynamic quenching depends strongly on the solvent polarity: whereas no significant loose exciplex population could be detected in acetonitrile, both exciplex and ion pair are generated in less polar solvents, with the relative population of exciplex increasing with decreasing solvent polarity. These results are compared with those reported previously with donor/acceptor pairs in different driving force regimes to obtain a comprehensive picture of the role of the exciplexes in bimolecular photoinduced charge separation.

Quantum decoherence dynamics of divacancy spins in silicon carbide

DOE PAGES

Seo, Hosung; Falk, Abram L.; Klimov, Paul V.; ...

2016-09-29

Long coherence times are key to the performance of quantum bits (qubits). Here, we experimentally and theoretically show that the Hahn-echo coherence time of electron spins associated with divacancy defects in 4H-SiC reaches 1.3 ms, one of the longest Hahn-echo coherence times of an electron spin in a naturally isotopic crystal. Using a first-principles microscopic quantum-bath model, we find that two factors determine the unusually robust coherence. First, in the presence of moderate magnetic fields (30mT and above), the 29Si and 13C paramagnetic nuclear spin baths are decoupled. In addition, because SiC is a binary crystal, homo-nuclear spin pairs aremore » both diluted and forbidden from forming strongly coupled, nearest-neighbour spin pairs. Longer neighbour distances result in fewer nuclear spin flip-flops, a less fluctuating intra-crystalline magnetic environment, and thus a longer coherence time. Lastly, our results point to polyatomic crystals as promising hosts for coherent qubits in the solid state.« less

Topological Dirac semimetal phase in Pd and Pt oxides

NASA Astrophysics Data System (ADS)

Li, Gang; Yan, Binghai; Wang, Zhijun; Held, Karsten

2017-01-01

Topological Dirac semimetals (DSMs) exhibit nodal points through which energy bands disperse linearly in three-dimensional (3D) momentum space, a 3D analog of graphene. The first experimentally confirmed DSMs with a pair of Dirac points (DPs), Na3Bi and Cd3As2 , show topological surface Fermi arc states and exotic magnetotransport properties, boosting the interest in the search for stable and nontoxic DSM materials. Based on density-functional theory and dynamical mean-field theory calculations, we predict a family of palladium and platinum oxides to be robust 3D DSMs with three pairs of Dirac points that are well separated from bulk bands. The Fermi arcs at the surface display a Lifshitz transition upon a continuous change of the chemical potential. Corresponding oxides are already available as high-quality single crystals, an excellent precondition for the verification of our predictions by photoemission and magnetotransport experiments, extending DSMs to the versatile family of transition-metal oxides.

Quantum decoherence dynamics of divacancy spins in silicon carbide.

PubMed

Seo, Hosung; Falk, Abram L; Klimov, Paul V; Miao, Kevin C; Galli, Giulia; Awschalom, David D

2016-09-29

Long coherence times are key to the performance of quantum bits (qubits). Here, we experimentally and theoretically show that the Hahn-echo coherence time of electron spins associated with divacancy defects in 4H-SiC reaches 1.3 ms, one of the longest Hahn-echo coherence times of an electron spin in a naturally isotopic crystal. Using a first-principles microscopic quantum-bath model, we find that two factors determine the unusually robust coherence. First, in the presence of moderate magnetic fields (30 mT and above), the 29 Si and 13 C paramagnetic nuclear spin baths are decoupled. In addition, because SiC is a binary crystal, homo-nuclear spin pairs are both diluted and forbidden from forming strongly coupled, nearest-neighbour spin pairs. Longer neighbour distances result in fewer nuclear spin flip-flops, a less fluctuating intra-crystalline magnetic environment, and thus a longer coherence time. Our results point to polyatomic crystals as promising hosts for coherent qubits in the solid state.

Microscopic origins of charge transport in triphenylene systems

NASA Astrophysics Data System (ADS)

Thompson, Ian R.; Coe, Mary K.; Walker, Alison B.; Ricci, Matteo; Roscioni, Otello M.; Zannoni, Claudio

2018-06-01

We study the effects of molecular ordering on charge transport at the mesoscale level in a layer of ≈9000 hexa-octyl-thio-triphenylene discotic mesogens with dimensions of ≈20 ×20 ×60 nm3 . Ordered (columnar) and disordered isotropic morphologies are obtained from a combination of atomistic and coarse-grained molecular-dynamics simulations. Electronic structure codes are used to find charge hopping rates at the microscopic level. Energetic disorder is included through the Thole model. Kinetic Monte Carlo simulations then predict charge mobilities. We reproduce the large increase in mobility in going from an isotropic to a columnar morphology. To understand how these mobilities depend on the morphology and hopping rates, we employ graph theory to analyze charge trajectories by representing the film as a charge-transport network. This approach allows us to identify spatial correlations of molecule pairs with high transfer rates. These pairs must be linked to ensure good transport characteristics or may otherwise act as traps. Our analysis is straightforward to implement and will be a useful tool in linking materials to device performance, for example, to investigate the influence of local inhomogeneities in the current density. Our mobility-field curves show an increasing mobility with field, as would be expected for an organic semiconductor.

MAJOR-MERGER GALAXY PAIRS AT Z = 0: DUST PROPERTIES AND COMPANION MORPHOLOGY

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

Domingue, Donovan L.; Ronca, Joseph; Hill, Emily

We present an analysis of dust properties of a sample of close major-merger galaxy pairs selected by K {sub s} magnitude and redshift. The pairs represent the two populations of spiral–spiral (S+S) and mixed morphology spiral–elliptical (S+E). The Code Investigating GALaxy Emission software is used to fit dust models to the Two Micron All Sky Survey, Wide-Field Infrared Survey Explorer , and Herschel flux density measurements, and to derive the parameters describing the polycyclic aromatic hydrocarbons contribution, interstellar radiation field, and photodissociation regions. Model fits verify our previous Spitzer Space Telescope analysis that S+S and S+E pairs do not havemore » the same level of enhancement of star formation and differ in dust composition. The spirals of mixed-morphology galaxy pairs do not exhibit the enhancements in interstellar radiation field and therefore dust temperature for spirals in S+S pairs in contrast to what would be expected according to standard models of gas redistribution due to encounter torques. This suggests the importance of the companion environment/morphology in determining the dust properties of a spiral galaxy in a close major-merger pair.« less

Sequence-dependent base pair stepping dynamics in XPD helicase unwinding

PubMed Central

Qi, Zhi; Pugh, Robert A; Spies, Maria; Chemla, Yann R

2013-01-01

Helicases couple the chemical energy of ATP hydrolysis to directional translocation along nucleic acids and transient duplex separation. Understanding helicase mechanism requires that the basic physicochemical process of base pair separation be understood. This necessitates monitoring helicase activity directly, at high spatio-temporal resolution. Using optical tweezers with single base pair (bp) resolution, we analyzed DNA unwinding by XPD helicase, a Superfamily 2 (SF2) DNA helicase involved in DNA repair and transcription initiation. We show that monomeric XPD unwinds duplex DNA in 1-bp steps, yet exhibits frequent backsteps and undergoes conformational transitions manifested in 5-bp backward and forward steps. Quantifying the sequence dependence of XPD stepping dynamics with near base pair resolution, we provide the strongest and most direct evidence thus far that forward, single-base pair stepping of a helicase utilizes the spontaneous opening of the duplex. The proposed unwinding mechanism may be a universal feature of DNA helicases that move along DNA phosphodiester backbones. DOI: http://dx.doi.org/10.7554/eLife.00334.001 PMID:23741615

Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects.

PubMed

Pérez, Alejandro; Tuckerman, Mark E; Hjalmarson, Harold P; von Lilienfeld, O Anatole

2010-08-25

Intermolecular enol tautomers of Watson-Crick base pairs could emerge spontaneously via interbase double proton transfer. It has been hypothesized that their formation could be facilitated by thermal fluctuations and proton tunneling, and possibly be relevant to DNA damage. Theoretical and computational studies, assuming classical nuclei, have confirmed the dynamic stability of these rare tautomers. However, by accounting for nuclear quantum effects explicitly through Car-Parrinello path integral molecular dynamics calculations, we find the tautomeric enol form to be dynamically metastable, with lifetimes too insignificant to be implicated in DNA damage.

Higher-dimensional attractors with absolutely continuous invariant probability

NASA Astrophysics Data System (ADS)

Bocker, Carlos; Bortolotti, Ricardo

2018-05-01

Consider a dynamical system given by , where E is a linear expanding map of , C is a linear contracting map of and f is in . We provide sufficient conditions for E that imply the existence of an open set of pairs for which the corresponding dynamic T admits a unique absolutely continuous invariant probability. A geometrical characteristic of transversality between self-intersections of images of is present in the dynamic of the maps in . In addition, we give a condition between E and C under which it is possible to perturb f to obtain a pair in .

Orbitally limited pair-density-wave phase of multilayer superconductors

NASA Astrophysics Data System (ADS)

Möckli, David; Yanase, Youichi; Sigrist, Manfred

2018-04-01

We investigate the magnetic field dependence of an ideal superconducting vortex lattice in the parity-mixed pair-density-wave phase of multilayer superconductors within a circular cell Ginzburg-Landau approach. In multilayer systems, due to local inversion symmetry breaking, a Rashba spin-orbit coupling is induced at the outer layers. This combined with a perpendicular paramagnetic (Pauli) limiting magnetic field stabilizes a staggered layer dependent pair-density-wave phase in the superconducting singlet channel. The high-field pair-density-wave phase is separated from the low-field BCS phase by a first-order phase transition. The motivating guiding question in this paper is: What is the minimal necessary Maki parameter αM for the appearance of the pair-density-wave phase of a superconducting trilayer system? To address this problem we generalize the circular cell method for the regular flux-line lattice of a type-II superconductor to include paramagnetic depairing effects. Then, we apply the model to the trilayer system, where each of the layers are characterized by Ginzburg-Landau parameter κ0 and a Maki parameter αM. We find that when the spin-orbit Rashba interaction compares to the superconducting condensation energy, the orbitally limited pair-density-wave phase stabilizes for Maki parameters αM>10 .

A self-assembled nanoscale robotic arm controlled by electric fields

NASA Astrophysics Data System (ADS)

Kopperger, Enzo; List, Jonathan; Madhira, Sushi; Rothfischer, Florian; Lamb, Don C.; Simmel, Friedrich C.

2018-01-01

The use of dynamic, self-assembled DNA nanostructures in the context of nanorobotics requires fast and reliable actuation mechanisms. We therefore created a 55-nanometer–by–55-nanometer DNA-based molecular platform with an integrated robotic arm of length 25 nanometers, which can be extended to more than 400 nanometers and actuated with externally applied electrical fields. Precise, computer-controlled switching of the arm between arbitrary positions on the platform can be achieved within milliseconds, as demonstrated with single-pair Förster resonance energy transfer experiments and fluorescence microscopy. The arm can be used for electrically driven transport of molecules or nanoparticles over tens of nanometers, which is useful for the control of photonic and plasmonic processes. Application of piconewton forces by the robot arm is demonstrated in force-induced DNA duplex melting experiments.

Universal Long Ranged Correlations in Driven Binary Mixtures

NASA Astrophysics Data System (ADS)

Poncet, Alexis; Bénichou, Olivier; Démery, Vincent; Oshanin, Gleb

2017-03-01

When two populations of "particles" move in opposite directions, like oppositely charged colloids under an electric field or intersecting flows of pedestrians, they can move collectively, forming lanes along their direction of motion. The nature of this "laning transition" is still being debated and, in particular, the pair correlation functions, which are the key observables to quantify this phenomenon, have not been characterized yet. Here, we determine the correlations using an analytical approach based on a linearization of the stochastic equations for the density fields, which is valid for dense systems of soft particles. We find that the correlations decay algebraically along the direction of motion, and have a self-similar exponential profile in the transverse direction. Brownian dynamics simulations confirm our theoretical predictions and show that they also hold beyond the validity range of our analytical approach, pointing to a universal behavior.

Solar Golden Arches

NASA Image and Video Library

2017-12-08

The magnetic field lines between a pair of active regions formed a beautiful set of swaying arches, seen in this footage captured by NASA’s Solar Dynamics Observatory on April 24-26, 2017. The arches are traced out by charged particles spinning along the magnetic field lines. These arches, which form a connection between regions of opposite magnetic polarity, are visible in exquisite detail in this wavelength of extreme ultraviolet light. Extreme ultraviolet light is typically invisible to our eyes, but is colorized here in gold. Credit: NASA/Goddard/SDO NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram

Quasi-steady-state analysis of coupled flashing ratchets.

PubMed

Levien, Ethan; Bressloff, Paul C

2015-10-01

We perform a quasi-steady-state (QSS) reduction of a flashing ratchet to obtain a Brownian particle in an effective potential. The resulting system is analytically tractable and yet preserves essential dynamical features of the full model. We first use the QSS reduction to derive an explicit expression for the velocity of a simple two-state flashing ratchet. In particular, we determine the relationship between perturbations from detailed balance, which are encoded in the transitions rates of the flashing ratchet, and a tilted-periodic potential. We then perform a QSS analysis of a pair of elastically coupled flashing ratchets, which reduces to a Brownian particle moving in a two-dimensional vector field. We suggest that the fixed points of this vector field accurately approximate the metastable spatial locations of the coupled ratchets, which are, in general, impossible to identify from the full system.

Maxwell-Stefan diffusion and dynamical correlation in molten LiF-KF: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Jain, Richa Naja; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

2016-05-01

In this work our main objective is to compute Dynamical correlations, Onsager coefficients and Maxwell-Stefan (MS) diffusivities for molten salt LiF-KF mixture at various thermodynamic states through Green-Kubo formalism for the first time. The equilibrium molecular dynamics (MD) simulations were performed using BHM potential for LiF-KF mixture. The velocity autocorrelations functions involving Li ions reflect the endurance of cage dynamics or backscattering with temperature. The magnitude of Onsager coefficients for all pairs increases with increase in temperature. Interestingly most of the Onsager coefficients has almost maximum magnitude at the eutectic composition indicating the most dynamic character of the eutectic mixture. MS diffusivity hence diffusion for all ion pairs increases in the system with increasing temperature. Smooth variation of the diffusivity values denies any network formation in the mixture. Also, the striking feature is the noticeable concentration dependence of MS diffusivity between cation-cation pair, ĐLi-K which remains negative for most of the concentration range but changes sign to become positive for higher LiF concentration. The negative MS diffusivity is acceptable as it satisfies the non-negative entropy constraint governed by 2nd law of thermodynamics. This high diffusivity also vouches the candidature of molten salt as a coolant.

Laminated track design for inductrack maglev systems

DOEpatents

Post, Richard F.

2004-07-06

A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

Inductrack magnet configuration

DOEpatents

Post, Richard Freeman

2003-12-16

A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track of windings is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

Inductrack magnet configuration

DOEpatents

Post, Richard Freeman

2003-10-14

A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track of windings is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

The transfer function method for gear system dynamics applied to conventional and minimum excitation gearing designs

NASA Technical Reports Server (NTRS)

Mark, W. D.

1982-01-01

A transfer function method for predicting the dynamic responses of gear systems with more than one gear mesh is developed and applied to the NASA Lewis four-square gear fatigue test apparatus. Methods for computing bearing-support force spectra and temporal histories of the total force transmitted by a gear mesh, the force transmitted by a single pair of teeth, and the maximum root stress in a single tooth are developed. Dynamic effects arising from other gear meshes in the system are included. A profile modification design method to minimize the vibration excitation arising from a pair of meshing gears is reviewed and extended. Families of tooth loading functions required for such designs are developed and examined for potential excitation of individual tooth vibrations. The profile modification design method is applied to a pair of test gears.

Stochastic dynamics for reinfection by transmitted diseases

NASA Astrophysics Data System (ADS)

Barros, Alessandro S.; Pinho, Suani T. R.

2017-06-01

The use of stochastic models to study the dynamics of infectious diseases is an important tool to understand the epidemiological process. For several directly transmitted diseases, reinfection is a relevant process, which can be expressed by endogenous reactivation of the pathogen or by exogenous reinfection due to direct contact with an infected individual (with smaller reinfection rate σ β than infection rate β ). In this paper, we examine the stochastic susceptible, infected, recovered, infected (SIRI) model simulating the endogenous reactivation by a spontaneous reaction, while exogenous reinfection by a catalytic reaction. Analyzing the mean-field approximations of a site and pairs of sites, and Monte Carlo (MC) simulations for the particular case of exogenous reinfection, we obtained continuous phase transitions involving endemic, epidemic, and no transmission phases for the simple approach; the approach of pairs is better to describe the phase transition from endemic phase (susceptible, infected, susceptible (SIS)-like model) to epidemic phase (susceptible, infected, and removed or recovered (SIR)-like model) considering the comparison with MC results; the reinfection increases the peaks of outbreaks until the system reaches endemic phase. For the particular case of endogenous reactivation, the approach of pairs leads to a continuous phase transition from endemic phase (SIS-like model) to no transmission phase. Finally, there is no phase transition when both effects are taken into account. We hope the results of this study can be generalized for the susceptible, exposed, infected, and removed or recovered (SEIRIE) model, for which the state exposed (infected but not infectious), describing more realistically transmitted diseases such as tuberculosis. In future work, we also intend to investigate the effect of network topology on phase transitions when the SIRI model describes both transmitted diseases (σ <1 ) and social contagions (σ >1 ).

Microscopic model of quasiparticle wave packets in superfluids, superconductors, and paired Hall states.

PubMed

Parameswaran, S A; Kivelson, S A; Shankar, R; Sondhi, S L; Spivak, B Z

2012-12-07

We study the structure of Bogoliubov quasiparticles, bogolons, the fermionic excitations of paired superfluids that arise from fermion (BCS) pairing, including neutral superfluids, superconductors, and paired quantum Hall states. The naive construction of a stationary quasiparticle in which the deformation of the pair field is neglected leads to a contradiction: it carries a net electrical current even though it does not move. However, treating the pair field self-consistently resolves this problem: in a neutral superfluid, a dipolar current pattern is associated with the quasiparticle for which the total current vanishes. When Maxwell electrodynamics is included, as appropriate to a superconductor, this pattern is confined over a penetration depth. For paired quantum Hall states of composite fermions, the Maxwell term is replaced by a Chern-Simons term, which leads to a dipolar charge distribution and consequently to a dipolar current pattern.

Pair-Starved Pulsar Magnetospheres

NASA Technical Reports Server (NTRS)

Muslimov, Alex G.; Harding, Alice K.

2009-01-01

We propose a simple analytic model for the innermost (within the light cylinder of canonical radius, approx. c/Omega) structure of open-magnetic-field lines of a rotating neutron star (NS) with relativistic outflow of charged particles (electrons/positrons) and arbitrary angle between the NS spin and magnetic axes. We present the self-consistent solution of Maxwell's equations for the magnetic field and electric current in the pair-starved regime where the density of electron-positron plasma generated above the pulsar polar cap is not sufficient to completely screen the accelerating electric field and thus establish thee E . B = 0 condition above the pair-formation front up to the very high altitudes within the light cylinder. The proposed mode1 may provide a theoretical framework for developing the refined model of the global pair-starved pulsar magnetosphere.

A direct connection between quantum Hall plateaus and exact pair states in a 2D electron gas

NASA Astrophysics Data System (ADS)

Hai, Wenhua; Li, Zejun; Xiao, Kewen

2011-12-01

It is previously found that the two-dimensional (2D) electron-pair in a homogeneous magnetic field has a set of exact solutions for a denumerably infinite set of magnetic fields. Here we demonstrate that as a function of magnetic field a band-like structure of energy associated with the exact pair states exists. A direct and simple connection between the pair states and the quantum Hall effect is revealed by the band-like structure of the hydrogen "pseudo-atom". From such a connection one can predict the sites and widths of the integral and fractional quantum Hall plateaus for an electron gas in a GaAs-Al x Ga1- x As heterojunction. The results are in good agreement with the existing experimental data.

Interactions of localized wave structures and dynamics in the defocusing coupled nonlinear Schrödinger equations.

PubMed

Zhang, Guoqiang; Yan, Zhenya; Wen, Xiao-Yong; Chen, Yong

2017-04-01

We investigate the defocusing coupled nonlinear Schrödinger equations from a 3×3 Lax pair. The Darboux transformations with the nonzero plane-wave solutions are presented to derive the newly localized wave solutions including dark-dark and bright-dark solitons, breather-breather solutions, and different types of new vector rogue wave solutions, as well as interactions between distinct types of localized wave solutions. Moreover, we analyze these solutions by means of parameters modulation. Finally, the perturbed wave propagations of some obtained solutions are explored by means of systematic simulations, which demonstrates that nearly stable and strongly unstable solutions. Our research results could constitute a significant contribution to explore the distinct nonlinear waves (e.g., dark solitons, breather solutions, and rogue wave solutions) dynamics of the coupled system in related fields such as nonlinear optics, plasma physics, oceanography, and Bose-Einstein condensates.

Nonlinear two-dimensional terahertz photon echo and rotational spectroscopy in the gas phase.

PubMed

Lu, Jian; Zhang, Yaqing; Hwang, Harold Y; Ofori-Okai, Benjamin K; Fleischer, Sharly; Nelson, Keith A

2016-10-18

Ultrafast 2D spectroscopy uses correlated multiple light-matter interactions for retrieving dynamic features that may otherwise be hidden under the linear spectrum; its extension to the terahertz regime of the electromagnetic spectrum, where a rich variety of material degrees of freedom reside, remains an experimental challenge. We report a demonstration of ultrafast 2D terahertz spectroscopy of gas-phase molecular rotors at room temperature. Using time-delayed terahertz pulse pairs, we observe photon echoes and other nonlinear signals resulting from molecular dipole orientation induced by multiple terahertz field-dipole interactions. The nonlinear time domain orientation signals are mapped into the frequency domain in 2D rotational spectra that reveal J-state-resolved nonlinear rotational dynamics. The approach enables direct observation of correlated rotational transitions and may reveal rotational coupling and relaxation pathways in the ground electronic and vibrational state.

Unraveling cellulose microfibrils: a twisted tale.

PubMed

Hadden, Jodi A; French, Alfred D; Woods, Robert J

2013-10-01

Molecular dynamics (MD) simulations of cellulose microfibrils are pertinent to the paper, textile, and biofuels industries for their unique capacity to characterize dynamic behavior and atomic-level interactions with solvent molecules and cellulase enzymes. While high-resolution crystallographic data have established a solid basis for computational analysis of cellulose, previous work has demonstrated a tendency for modeled microfibrils to diverge from the linear experimental structure and adopt a twisted conformation. Here, we investigate the dependence of this twisting behavior on computational approximations and establish the theoretical basis for its occurrence. We examine the role of solvent, the effect of nonbonded force field parameters [partial charges and van der Waals (vdW) contributions], and the use of explicitly modeled oxygen lone pairs in both the solute and solvent. Findings suggest that microfibril twisting is favored by vdW interactions, and counteracted by both intrachain hydrogen bonds and solvent effects at the microfibril surface. Copyright © 2013 Wiley Periodicals, Inc.

Unraveling Cellulose Microfibrils: A Twisted Tale

PubMed Central

Hadden, Jodi A.; French, Alfred D.; Woods, Robert J.

2014-01-01

Molecular dynamics (MD) simulations of cellulose microfibrils are pertinent to the paper, textile, and biofuels industries for their unique capacity to characterize dynamic behavior and atomic-level interactions with solvent molecules and cellulase enzymes. While high-resolution crystallographic data have established a solid basis for computational analysis of cellulose, previous work has demonstrated a tendency for modeled microfibrils to diverge from the linear experimental structure and adopt a twisted conformation. Here, we investigate the dependence of this twisting behavior on computational approximations and establish the theoretical basis for its occurrence. We examine the role of solvent, the effect of nonbonded force field parameters [partial charges and van der Waals (vdW) contributions], and the use of explicitly modeled oxygen lone pairs in both the solute and solvent. Findings suggest that microfibril twisting is favored by vdW interactions, and counteracted by both intrachain hydrogen bonds and solvent effects at the microfibril surface. PMID:23681971

Long-term population dynamics of a managed burrowing owl colony

USGS Publications Warehouse

Barclay, John H.; Korfanta, Nicole M.; Kauffman, Matthew J.

2011-01-01

We analyzed the population dynamics of a burrowing owl (Athene cunicularia) colony at Mineta San Jose International Airport in San Jose, California, USA from 1990-2007. This colony was managed by using artificial burrows to reduce the occurrence of nesting owls along runways and within major airport improvement projects during the study period. We estimated annual reproduction in natural and artificial burrows and age-specific survival rates with mark-recapture techniques, and we estimated the relative contribution of these vital rates to population dynamics using a life table response experiment. The breeding colony showed 2 distinct periods of change: high population growth from 7 nesting pairs in 1991 to 40 pairs in 2002 and population decline to 17 pairs in 2007. Reproduction was highly variable: annual nesting success (pairs that raised =1 young) averaged 79% and ranged from 36% to 100%, whereas fecundity averaged 3.36 juveniles/pair and ranged from 1.43 juveniles/pair to 4.54 juveniles/pair. We estimated annual adult survival at 0.710 during the period of colony increase from 1996 to 2001 and 0.465 during decline from 2002 to 2007, but there was no change in annual survival of juveniles between the 2 time periods. Long-term population growth rate (lambda) estimated from average vital rates was lambdaa=1.072 with lambdai=1.288 during colony increase and lambdad=0.921 (DELTA lambda=0.368) during decline. A life table response experiment showed that change in adult survival rate during increasing and declining phases explained more than twice the variation in growth rate than other vital rates. Our findings suggest that management and conservation of declining burrowing owl populations should address factors that influence adult survival.

High-Spin Structures as the Probes of Proton-Neutron Pairing

NASA Astrophysics Data System (ADS)

Afanasjev, A. V.

Rotating N = Z nuclei in the mass A = 58-80 region have been studied within the framework of isovector mean field theory. Available data is well and systematically described in the calculations. The present study supports the presence of strong isovector np pair field at low spin, which is, however, destroyed at high spin. No clear evidence for the existence of the isoscalar t = 0 np pairing has been found.

Validating simple dynamical simulations of the unitary Fermi gas

NASA Astrophysics Data System (ADS)

Forbes, Michael McNeil; Sharma, Rishi

2014-10-01

We present a comparison between simulated dynamics of the unitary fermion gas using the superfluid local density approximation (SLDA) and a simplified bosonic model, the extended Thomas-Fermi (ETF) with a unitary equation of state. Small-amplitude fluctuations have similar dynamics in both theories for frequencies far below the pair-breaking threshold and wave vectors much smaller than the Fermi momentum. The low-frequency linear responses in both match well for surprisingly large wave vectors, even up to the Fermi momentum. For nonlinear dynamics such as vortex generation, the ETF provides a semiquantitative description of SLDA dynamics as long as the fluctuations do not have significant power near the pair-breaking threshold; otherwise the dynamics of the ETF cannot be trusted. Nonlinearities in the ETF tend to generate high-frequency fluctuations, and with no normal component to remove this energy from the superfluid, features such as vortex lattices cannot relax and crystallize as they do in the SLDA.

Verdazyl-ribose: A new radical for solid-state dynamic nuclear polarization at high magnetic field.

PubMed

Thurber, Kent R; Le, Thanh-Ngoc; Changcoco, Victor; Brook, David J R

2018-04-01

Solid-state dynamic nuclear polarization (DNP) using the cross-effect relies on radical pairs whose electron spin resonance (ESR) frequencies differ by the nuclear magnetic resonance (NMR) frequency. We measure the DNP provided by a new water-soluble verdazyl radical, verdazyl-ribose, under both magic-angle spinning (MAS) and static sample conditions at 9.4 T, and compare it to a nitroxide radical, 4-hydroxy-TEMPO. We find that verdazyl-ribose is an effective radical for cross-effect DNP, with the best relative results for a non-spinning sample. Under non-spinning conditions, verdazyl-ribose provides roughly 2× larger 13 C cross-polarized (CP) NMR signal than the nitroxide, with similar polarization buildup times, at both 29 K and 76 K. With MAS at 7 kHz and 1.5 W microwave power, the verdazyl-ribose does not provide as much DNP as the nitroxide, with the verdazyl providing less NMR signal and a longer polarization buildup time. When the microwave power is decreased to 30 mW with 5 kHz MAS, the two types of radical are comparable, with the verdazyl-doped sample having a larger NMR signal which compensates for its longer polarization buildup time. We also present electron spin relaxation measurements at Q-band (1.2 T) and ESR lineshapes at 1.2 and 9.4 T. Most notably, the verdazyl radical has a longer T 1e than the nitroxide (9.9 ms and 1.3 ms, respectively, at 50 K and 1.2 T). The verdazyl electron spin lineshape is significantly affected by the hyperfine coupling to four 14 N nuclei, even at 9.4 T. We also describe 3000-spin calculations to illustrate the DNP potential of possible radical pairs: verdazyl-verdazyl, verdazyl-nitroxide, or nitroxide-nitroxide pairs. These calculations suggest that the verdazyl radical at 9.4 T has a narrower linewidth than optimal for cross-effect DNP using verdazyl-verdazyl pairs. Because of the hyperfine coupling contribution to the electron spin linewidth, this implies that DNP using the verdazyl radical would improve at lower magnetic field. Another conclusion from the calculations is that a verdazyl-nitroxide bi-radical would be expected to be slightly better for cross-effect DNP than the nitroxide-nitroxide bi-radicals commonly used now, assuming the same spin-spin coupling constants. Published by Elsevier Inc.

Ab initio molecular dynamics simulation of LiBr association in water

NASA Astrophysics Data System (ADS)

Izvekov, Sergei; Philpott, Michael R.

2000-12-01

A computationally economical scheme which unifies the density functional description of an ionic solute and the classical description of a solvent was developed. The density functional part of the scheme comprises Car-Parrinello and related formalisms. The substantial saving in the computer time is achieved by performing the ab initio molecular dynamics of the solute electronic structure in a relatively small basis set constructed from lowest energy Kohn-Sham orbitals calculated for a single anion in vacuum, instead of using plane wave basis. The methodology permits simulation of an ionic solution for longer time scales while keeping accuracy in the prediction of the solute electronic structure. As an example the association of the Li+-Br- ion-pair system in water is studied. The results of the combined molecular dynamics simulation are compared with that obtained from the classical simulation with ion-ion interaction described by the pair potential of Born-Huggins-Mayer type. The comparison reveals an important role played by the polarization of the Br- ion in the dynamics of ion pair association.

A statistical-based approach for acoustic tomography of the atmosphere.

PubMed

Kolouri, Soheil; Azimi-Sadjadi, Mahmood R; Ziemann, Astrid

2014-01-01

Acoustic travel-time tomography of the atmosphere is a nonlinear inverse problem which attempts to reconstruct temperature and wind velocity fields in the atmospheric surface layer using the dependence of sound speed on temperature and wind velocity fields along the propagation path. This paper presents a statistical-based acoustic travel-time tomography algorithm based on dual state-parameter unscented Kalman filter (UKF) which is capable of reconstructing and tracking, in time, temperature, and wind velocity fields (state variables) as well as the dynamic model parameters within a specified investigation area. An adaptive 3-D spatial-temporal autoregressive model is used to capture the state evolution in the UKF. The observations used in the dual state-parameter UKF process consist of the acoustic time of arrivals measured for every pair of transmitter/receiver nodes deployed in the investigation area. The proposed method is then applied to the data set collected at the Meteorological Observatory Lindenberg, Germany, as part of the STINHO experiment, and the reconstruction results are presented.

A simple approach to spectrally resolved fluorescence and bright field microscopy over select regions of interest

PubMed Central

Dahlberg, Peter D.; Boughter, Christopher T.; Faruk, Nabil F.; Hong, Lu; Koh, Young Hoon; Reyer, Matthew A.; Sherani, Aiman; Hammond, Adam T.

2016-01-01

A standard wide field inverted microscope was converted to a spatially selective spectrally resolved microscope through the addition of a polarizing beam splitter, a pair of polarizers, an amplitude-mode liquid crystal-spatial light modulator, and a USB spectrometer. The instrument is capable of simultaneously imaging and acquiring spectra over user defined regions of interest. The microscope can also be operated in a bright-field mode to acquire absorption spectra of micron scale objects. The utility of the instrument is demonstrated on three different samples. First, the instrument is used to resolve three differently labeled fluorescent beads in vitro. Second, the instrument is used to recover time dependent bleaching dynamics that have distinct spectral changes in the cyanobacteria, Synechococcus leopoliensis UTEX 625. Lastly, the technique is used to acquire the absorption spectra of CH3NH3PbBr3 perovskites and measure differences between nanocrystal films and micron scale crystals. PMID:27910631

Mapping the force field of a hydrogen-bonded assembly

NASA Astrophysics Data System (ADS)

Sweetman, A. M.; Jarvis, S. P.; Sang, Hongqian; Lekkas, I.; Rahe, P.; Wang, Yu; Wang, Jianbo; Champness, N. R.; Kantorovich, L.; Moriarty, P.

2014-05-01

Hydrogen bonding underpins the properties of a vast array of systems spanning a wide variety of scientific fields. From the elegance of base pair interactions in DNA to the symmetry of extended supramolecular assemblies, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the hydrogen bond continue to be vigorously debated. Here we use dynamic force microscopy (DFM) to quantitatively map the tip-sample force field for naphthalene tetracarboxylic diimide molecules hydrogen-bonded in two-dimensional assemblies. A comparison of experimental images and force spectra with their simulated counterparts shows that intermolecular contrast arises from repulsive tip-sample interactions whose interpretation can be aided via an examination of charge density depletion across the molecular system. Interpreting DFM images of hydrogen-bonded systems therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.

Effect of a magnetic field on Schwinger mechanism in de Sitter spacetime

NASA Astrophysics Data System (ADS)

Bavarsad, Ehsan; Kim, Sang Pyo; Stahl, Clément; Xue, She-Sheng

2018-01-01

We investigate the effect of a uniform magnetic field background on scalar QED pair production in a four-dimensional de Sitter spacetime (dS4 ). We obtain a pair production rate which agrees with the known Schwinger result in the limit of Minkowski spacetime and with Hawking radiation in dS spacetime in the zero electric field limit. Our results describe how the cosmic magnetic field affects the pair production rate in cosmological setups. In addition, using the zeta function regularization scheme we calculate the induced current and examine the effect of a magnetic field on the vacuum expectation value of the current operator. We find that, in the case of a strong electromagnetic background the current responds as E .B , while in the infrared regime, it responds as B /E , which leads to a phenomenon of infrared hyperconductivity. These results for the induced current have important applications for the cosmic magnetic field evolution.

Numerical simulation of large-scale field-aligned current generation from finite-amplitude magnetosonic waves

NASA Technical Reports Server (NTRS)

Yamauchi, M.

1994-01-01

A two-dimensional numerical simulation of finite-amplitude magnetohydrodynamic (MHD) magnetosonic waves is performed under a finite-velocity background convection condition. Isothermal cases are considered for simplicity. External dissipation is introduced by assuming that the field-aligned currents are generated in proportion to the accumulated charges. The simulation results are as follows: Paired field-aligned currents are found from the simulated waves. The flow directions of these field-aligned currents depend on the angle between the background convection and the wave normal, and hence two pairs of field-aligned currents are found from a bowed wave if we look at the overall structure. The majority of these field-aligned currents are closed within each pair rather than between two wings. These features are not observed under slow background convection. The result could be applied to the cusp current system and the substorm current system.

Full-field dynamic strain prediction on a wind turbine using displacements of optical targets measured by stereophotogrammetry

NASA Astrophysics Data System (ADS)

Baqersad, Javad; Niezrecki, Christopher; Avitabile, Peter

2015-10-01

Health monitoring of rotating structures (e.g. wind turbines and helicopter blades) has historically been a challenge due to sensing and data transmission problems. Unfortunately mechanical failure in many structures initiates at components on or inside the structure where there is no sensor located to predict the failure. In this paper, a wind turbine was mounted with a semi-built-in configuration and was excited using a mechanical shaker. A series of optical targets was distributed along the blades and the fixture and the displacement of those targets during excitation was measured using a pair of high speed cameras. Measured displacements with three dimensional point tracking were transformed to all finite element degrees of freedom using a modal expansion algorithm. The expanded displacements were applied to the finite element model to predict the full-field dynamic strain on the surface of the structure as well as within the interior points. To validate the methodology of dynamic strain prediction, the predicted strain was compared to measured strain by using six mounted strain-gages. To verify if a simpler model of the turbine can be used for the expansion, the expansion process was performed both by using the modes of the entire turbine and modes of a single cantilever blade. The results indicate that the expansion approach can accurately predict the strain throughout the turbine blades from displacements measured by using stereophotogrammetry.

Connections between the dynamical symmetries in the microscopic shell model

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

Georgieva, A. I., E-mail: anageorg@issp.bas.bg; Drumev, K. P.

2016-03-25

The dynamical symmetries of the microscopic shell model appear as the limiting cases of a symmetry adapted Pairing-Plus-Quadrupole Model /PQM/, with a Hamiltonian containing isoscalar and isovector pairing and quadrupole interactions. We establish a correspondence between each of the three types of pairing bases and Elliott’s SU(3) basis, that describes collective rotation of nuclear systems with quadrupole deformation. It is derived from their complementarity to the same LS coupling chain of the shell model number conserving algebra. The probability distribution of the S U(3) basis states within the pairing eigenstates is also obtained through a numerical diagonalization of the PQMmore » Hamiltonian in each limit. We introduce control parameters, which define the phase diagram of the model and determine the role of each term of the Hamiltonian in the correct reproduction of the experimental data for the considered nuclei.« less

Selection criteria of the addendum modification coefficients of spur gear pairs with smaller number of pinion teeth

NASA Astrophysics Data System (ADS)

Atanasiu, V.; Oprişan, C.; Leohchi, D.

2016-08-01

A design procedure for the optimum distribution of the addendum modification coefficients of spur gear pairs with smaller number of pinion teeth is presented for the case of a fixed centred distance. The geometrical, kinematics and load capacity criteria are considered in the design analysis. The geometric and kinematics criteria are used to prevent the negative phenomena of the generating and engagement processes. The relation between the contact pressure of meshing teeth and specific sliding are analysed in relation with addendum modification coefficients. A dynamic model is developed to simulate the load sharing characteristics through a mesh cycle. The specific phenomenon of contact tooth pairs alternation during mesh cycle is integrated in this dynamic load modelling. A comparative study is included, which shows the effects of the distribution factor of the addendum modification coefficients on the contact surface characteristics of the gear pairs.

Patterns of Activity in A Global Model of A Solar Active Region

NASA Technical Reports Server (NTRS)

Bradshaw, S. J.; Viall, N. M.

2016-01-01

In this work we investigate the global activity patterns predicted from a model active region heated by distributions of nanoflares that have a range of frequencies. What differs is the average frequency of the distributions. The activity patterns are manifested in time lag maps of narrow-band instrument channel pairs. We combine hydrodynamic and forward modeling codes with a magnetic field extrapolation to create a model active region and apply the time lag method to synthetic observations. Our aim is not to reproduce a particular set of observations in detail, but to recover some typical properties and patterns observed in active regions. Our key findings are the following. (1) Cooling dominates the time lag signature and the time lags between the channel pairs are generally consistent with observed values. (2) Shorter coronal loops in the core cool more quickly than longer loops at the periphery. (3) All channel pairs show zero time lag when the line of sight passes through coronal loop footpoints. (4) There is strong evidence that plasma must be re-energized on a timescale comparable to the cooling timescale to reproduce the observed coronal activity, but it is likely that a relatively broad spectrum of heating frequencies are operating across active regions. (5) Due to their highly dynamic nature, we find nanoflare trains produce zero time lags along entire flux tubes in our model active region that are seen between the same channel pairs in observed active regions.

Mapping unstable manifolds using drifters/floats in a Southern Ocean field campaign

NASA Astrophysics Data System (ADS)

Shuckburgh, Emily F.

2012-09-01

Ideas from dynamical systems theory have been used in an observational field campaign in the Southern Ocean to provide information on the mixing structure of the flow. Instantaneous snapshops of data from satellite altimetry provide information concerning surface currents at a scale of 100 km or so. We show that by using time-series of satellite altimetry we are able to deduce reliable information about the structure of the surface flow at scales as small as 10 km or so. This information was used in near-real time to provide an estimate of the location of stable and unstable manifolds in the vicinity of the Antarctic Circumpolar Current. As part of a large U.K./U.S. observational field campaign (DIMES: Diapycnal and Isopycnal Mixing Experiment in the Southern Ocean) a number of drifters and floats were then released (at the surface and at a depth of approximately 1 km) close to the estimated hyperbolic point at the intersection of the two manifolds, in several locations with apparently different dynamical characteristics. The subsequent trajectories of the drifters/floats has allowed the unstable manifolds to be tracked, and the relative separation of pairs of floats has allowed an estimation of Lyapunov exponents. The results of these deployments have given insight into the strengths and limitations of the satellite data which does not resolve small scales in the velocity field, and have elucidated the transport and mixing structure of the Southern Ocean at the surface and at depth.

Topological Evolution of a Fast Magnetic Breakout CME in 3-Dimensions

NASA Technical Reports Server (NTRS)

Lynch, B. J.; Antiochos, S. K.; DeVore, C. R.; Luhmann, J. G.; Zurbuchen, T. H.

2008-01-01

W present the extension of the magnetic breakout model for CME initiation to a fully 3-dimensional, spherical geometry. Given the increased complexity of the dynamic magnetic field interactions in 3-dimensions, we first present a summary of the well known axisymmetric breakout scenario in terms of the topological evolution associated with the various phases of the eruptive process. In this context, we discuss the completely analogous topological evolution during the magnetic breakout CME initiation process in the simplest 3-dimensional multipolar system. We show that an extended bipolar active region embedded in an oppositely directed background dipole field has all the necessary topological features required for magnetic breakout, i.e. a fan separatrix surface between the two distinct flux systems, a pair of spine fieldlines, and a true 3-dimensional coronal null point at their intersection. We then present the results of a numerical MHD simulation of this 3-dimensional system where boundary shearing flows introduce free magnetic energy, eventually leading to a fast magnetic breakout CME. The eruptive flare reconnection facilitates the rapid conversion of this stored free magnetic energy into kinetic energy and the associated acceleration causes the erupting field and plasma structure to reach an asymptotic eruption velocity of greater than or approx. equal to 1100 km/s over an approx.15 minute time period. The simulation results are discussed using the topological insight developed to interpret the various phases of the eruption and the complex, dynamic, and interacting magnetic field structures.

Structures of water molecules in carbon nanotubes under electric fields

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

Winarto,; Takaiwa, Daisuke; Yamamoto, Eiji

2015-03-28

Carbon nanotubes (CNTs) are promising for water transport through membranes and for use as nano-pumps. The development of CNT-based nanofluidic devices, however, requires a better understanding of the properties of water molecules in CNTs because they can be very different from those in the bulk. Using all-atom molecular dynamics simulations, we investigate the effect of axial electric fields on the structure of water molecules in CNTs having diameters ranging from (7,7) to (10,10). The water dipole moments were aligned parallel to the electric field, which increases the density of water inside the CNTs and forms ordered ice-like structures. The electricmore » field induces the transition from liquid to ice nanotubes in a wide range of CNT diameters. Moreover, we found an increase in the lifetime of hydrogen bonds for water structures in the CNTs. Fast librational motion breaks some hydrogen bonds, but the molecular pairs do not separate and the hydrogen bonds reform. Thus, hydrogen bonds maintain the water structure in the CNTs, and the water molecules move collectively, decreasing the axial diffusion coefficient and permeation rate.« less

Scale-invariant scalar field dark matter through the Higgs portal

NASA Astrophysics Data System (ADS)

Cosme, Catarina; Rosa, João G.; Bertolami, O.

2018-05-01

We discuss the dynamics and phenomenology of an oscillating scalar field coupled to the Higgs boson that accounts for the dark matter in the Universe. The model assumes an underlying scale invariance such that the scalar field only acquires mass after the electroweak phase transition, behaving as dark radiation before the latter takes place. While for a positive coupling to the Higgs field the dark scalar is stable, for a negative coupling it acquires a vacuum expectation value after the electroweak phase transition and may decay into photon pairs, albeit with a mean lifetime much larger than the age of the Universe. We explore possible astrophysical and laboratory signatures of such a dark matter candidate in both cases, including annihilation and decay into photons, Higgs decay, photon-dark scalar oscillations and induced oscillations of fundamental constants. We find that dark matter within this scenario will be generically difficult to detect in the near future, except for the promising case of a 7 keV dark scalar decaying into photons, which naturally explains the observed galactic and extra-galactic 3.5 keV X-ray line.

A Comprehensive Comparison of Relativistic Particle Integrators

NASA Astrophysics Data System (ADS)

Ripperda, B.; Bacchini, F.; Teunissen, J.; Xia, C.; Porth, O.; Sironi, L.; Lapenta, G.; Keppens, R.

2018-03-01

We compare relativistic particle integrators commonly used in plasma physics, showing several test cases relevant for astrophysics. Three explicit particle pushers are considered, namely, the Boris, Vay, and Higuera–Cary schemes. We also present a new relativistic fully implicit particle integrator that is energy conserving. Furthermore, a method based on the relativistic guiding center approximation is included. The algorithms are described such that they can be readily implemented in magnetohydrodynamics codes or Particle-in-Cell codes. Our comparison focuses on the strengths and key features of the particle integrators. We test the conservation of invariants of motion and the accuracy of particle drift dynamics in highly relativistic, mildly relativistic, and non-relativistic settings. The methods are compared in idealized test cases, i.e., without considering feedback onto the electrodynamic fields, collisions, pair creation, or radiation. The test cases include uniform electric and magnetic fields, {\\boldsymbol{E}}× {\\boldsymbol{B}} fields, force-free fields, and setups relevant for high-energy astrophysics, e.g., a magnetic mirror, a magnetic dipole, and a magnetic null. These tests have direct relevance for particle acceleration in shocks and in magnetic reconnection.

Ferromagnetic Swimmers - Devices and Applications

NASA Astrophysics Data System (ADS)

Hamilton, Joshua; Petrov, Peter; Winlove, C. Peter; Gilbert, Andrew; Bryan, Matthew; Ogrin, Feodor

2017-11-01

Microscopic swimming devices hold promise for radically new applications in lab-on-a-chip and microfluidic technology, diagnostics and drug delivery etc. We propose a new class of autonomous ferromagnetic swimming devices, actuated and controlled solely by an oscillating magnetic field. Experimentally, these devices (3.6 mm) are based on a pair of interacting ferromagnetic particles of different size and different anisotropic properties joined by an elastic link and actuated by an external time-dependent magnetic field. The net motion is generated through a combination of dipolar interparticle gradient forces, time-dependent torque and hydrodynamic coupling. We investigate the dynamic performance of a prototype (3.6 mm) of the ferromagnetic swimmer in fluids of different viscosity as a function of the external field parameters and demonstrate stable propulsion over a wide range of Reynolds numbers. Manipulation of the external magnetic field resulted in robust control over the speed and direction of propulsion. We also demonstrate our ferromagnetic swimmer working as a macroscopic prototype of a microfluidic pump. By physically tethering the swimmer, instead of swimming, the swimmer generates a directional flow of liquid around itself.

Probing Active Nematic Films with Magnetically Manipulated Colloids

NASA Astrophysics Data System (ADS)

Rivas, David; Chen, Kui; Henry, Robert; Reich, Daniel; Leheny, Robert

We study microtubule-based extensile active nematic films using rod-like and disk-shaped magnetic colloids to probe the mechanical and hydrodynamic properties of this quasi-two dimensional out-of-equilibrium system. The active nematics are driven by molecular motors that hydrolyze ATP and cause sliding motion between microtubular bundles. This motion produces a dynamic nematic director field, which continuously creates pairs of +1/2 and -1/2 defects. In the absence of externally applied forces or torques, we observe that the magnetic rods in contact with the films align with the local director, indicating the existence of mechanical coupling between the film and probe. By applying known magnetic torques to the rods and observing their rotation with respect to the director, we gain insight into this coupling. We also find that by rotating magnetic microdisks using magnetic fields, hydrodynamic flows are produced that compete with the films' intrinsic flow, leading to significant effects on the director field and the defect landscape. At certain rotation rates, the disks produce a vortex-like structure in the director field and cause the creation and shedding of defects from the disk boundary.

Wide-field microscopy using microcamera arrays

NASA Astrophysics Data System (ADS)

Marks, Daniel L.; Youn, Seo Ho; Son, Hui S.; Kim, Jungsang; Brady, David J.

2013-02-01

A microcamera is a relay lens paired with image sensors. Microcameras are grouped into arrays to relay overlapping views of a single large surface to the sensors to form a continuous synthetic image. The imaged surface may be curved or irregular as each camera may independently be dynamically focused to a different depth. Microcamera arrays are akin to microprocessors in supercomputers in that both join individual processors by an optoelectronic routing fabric to increase capacity and performance. A microcamera may image ten or more megapixels and grouped into an array of several hundred, as has already been demonstrated by the DARPA AWARE Wide-Field program with multiscale gigapixel photography. We adapt gigapixel microcamera array architectures to wide-field microscopy of irregularly shaped surfaces to greatly increase area imaging over 1000 square millimeters at resolutions of 3 microns or better in a single snapshot. The system includes a novel relay design, a sensor electronics package, and a FPGA-based networking fabric. Biomedical applications of this include screening for skin lesions, wide-field and resolution-agile microsurgical imaging, and microscopic cytometry of millions of cells performed in situ.

Switching of chiral magnetic skyrmions by picosecond magnetic field pulses via transient topological states

PubMed Central

Heo, Changhoon; Kiselev, Nikolai S.; Nandy, Ashis Kumar; Blügel, Stefan; Rasing, Theo

2016-01-01

Magnetic chiral skyrmions are vortex like spin structures that appear as stable or meta-stable states in magnetic materials due to the interplay between the symmetric and antisymmetric exchange interactions, applied magnetic field and/or uniaxial anisotropy. Their small size and internal stability make them prospective objects for data storage but for this, the controlled switching between skyrmion states of opposite polarity and topological charge is essential. Here we present a study of magnetic skyrmion switching by an applied magnetic field pulse based on a discrete model of classical spins and atomistic spin dynamics. We found a finite range of coupling parameters corresponding to the coexistence of two degenerate isolated skyrmions characterized by mutually inverted spin structures with opposite polarity and topological charge. We demonstrate how for a wide range of material parameters a short inclined magnetic field pulse can initiate the reliable switching between these states at GHz rates. Detailed analysis of the switching mechanism revealed the complex path of the system accompanied with the excitation of a chiral-achiral meron pair and the formation of an achiral skyrmion. PMID:27273157

Switching of chiral magnetic skyrmions by picosecond magnetic field pulses via transient topological states.

PubMed

Heo, Changhoon; Kiselev, Nikolai S; Nandy, Ashis Kumar; Blügel, Stefan; Rasing, Theo

2016-06-08

Magnetic chiral skyrmions are vortex like spin structures that appear as stable or meta-stable states in magnetic materials due to the interplay between the symmetric and antisymmetric exchange interactions, applied magnetic field and/or uniaxial anisotropy. Their small size and internal stability make them prospective objects for data storage but for this, the controlled switching between skyrmion states of opposite polarity and topological charge is essential. Here we present a study of magnetic skyrmion switching by an applied magnetic field pulse based on a discrete model of classical spins and atomistic spin dynamics. We found a finite range of coupling parameters corresponding to the coexistence of two degenerate isolated skyrmions characterized by mutually inverted spin structures with opposite polarity and topological charge. We demonstrate how for a wide range of material parameters a short inclined magnetic field pulse can initiate the reliable switching between these states at GHz rates. Detailed analysis of the switching mechanism revealed the complex path of the system accompanied with the excitation of a chiral-achiral meron pair and the formation of an achiral skyrmion.

How well do force fields capture the strength of salt bridges in proteins?

PubMed Central

Ahmed, Mustapha Carab; Papaleo, Elena

2018-01-01

Salt bridges form between pairs of ionisable residues in close proximity and are important interactions in proteins. While salt bridges are known to be important both for protein stability, recognition and regulation, we still do not have fully accurate predictive models to assess the energetic contributions of salt bridges. Molecular dynamics simulation is one technique that may be used study the complex relationship between structure, solvation and energetics of salt bridges, but the accuracy of such simulations depends on the force field used. We have used NMR data on the B1 domain of protein G (GB1) to benchmark molecular dynamics simulations. Using enhanced sampling simulations, we calculated the free energy of forming a salt bridge for three possible lysine-carboxylate ionic interactions in GB1. The NMR experiments showed that these interactions are either not formed, or only very weakly formed, in solution. In contrast, we show that the stability of the salt bridges is overestimated, to different extents, in simulations of GB1 using seven out of eight commonly used combinations of fixed charge force fields and water models. We also find that the Amber ff15ipq force field gives rise to weaker salt bridges in good agreement with the NMR experiments. We conclude that many force fields appear to overstabilize these ionic interactions, and that further work may be needed to refine our ability to model quantitatively the stability of salt bridges through simulations. We also suggest that comparisons between NMR experiments and simulations will play a crucial role in furthering our understanding of this important interaction.

Molecular Dynamics Simulations of the 136 Unique Tetranucleotide Sequences of DNA Oligonucleotides. I. Research Design and Results on d(CpG) Steps

PubMed Central

Beveridge, David L.; Barreiro, Gabriela; Byun, K. Suzie; Case, David A.; Cheatham, Thomas E.; Dixit, Surjit B.; Giudice, Emmanuel; Lankas, Filip; Lavery, Richard; Maddocks, John H.; Osman, Roman; Seibert, Eleanore; Sklenar, Heinz; Stoll, Gautier; Thayer, Kelly M.; Varnai, Péter; Young, Matthew A.

2004-01-01

We describe herein a computationally intensive project aimed at carrying out molecular dynamics (MD) simulations including water and counterions on B-DNA oligomers containing all 136 unique tetranucleotide base sequences. This initiative was undertaken by an international collaborative effort involving nine research groups, the “Ascona B-DNA Consortium” (ABC). Calculations were carried out on the 136 cases imbedded in 39 DNA oligomers with repeating tetranucleotide sequences, capped on both ends by GC pairs and each having a total length of 15 nucleotide pairs. All MD simulations were carried out using a well-defined protocol, the AMBER suite of programs, and the parm94 force field. Phase I of the ABC project involves a total of ∼0.6 μs of simulation for systems containing ∼24,000 atoms. The resulting trajectories involve 600,000 coordinate sets and represent ∼400 gigabytes of data. In this article, the research design, details of the simulation protocol, informatics issues, and the organization of the results into a web-accessible database are described. Preliminary results from 15-ns MD trajectories are presented for the d(CpG) step in its 10 unique sequence contexts, and issues of stability and convergence, the extent of quasiergodic problems, and the possibility of long-lived conformational substates are discussed. PMID:15326025

Motor-mediated microtubule self-organization in dilute and semi-dilute filament solutions.

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

Swaminathan, S.; Ziebert, F.; Aranson, I. S.

We study molecular motor-induced microtubule self-organization in dilute and semi-dilute filament solutions. In the dilute case, we use a probabilistic model of microtubule interaction via molecular motors to investigate microtubule bundle dynamics. Microtubules are modeled as polar rods interacting through fully inelastic, binary collisions. Our model indicates that initially disordered systems of interacting rods exhibit an orientational instability resulting in spontaneous ordering. We study the existence and dynamic interaction of microtubule bundles analytically and numerically. Our results reveal a long term attraction and coalescing of bundles indicating a clear coarsening in the system; microtubule bundles concentrate into fewer orientations onmore » a slow logarithmic time scale. In semi-dilute filament solutions, multiple motors can bind a filament to several others and, for a critical motor density, induce a transition to an ordered phase with a nonzero mean orientation. Motors attach to a pair of filaments and walk along the pair bringing them into closer alignment. We develop a spatially homogenous, mean-field theory that explicitly accounts for a force-dependent detachment rate of motors, which in turn affects the mean and the fluctuations of the net force acting on a filament. We show that the transition to the oriented state can be both continuous and discontinuous when the force-dependent detachment of motors is important.« less

CO2 Dynamics in winter wheat and canola under different management practices in the Southern Great Plains

NASA Astrophysics Data System (ADS)

Wagle, P.; Manjunatha, P.; Gowda, P. H.; Northup, B. K.; Neel, J. P. S.; Turner, K.; Steiner, J. L.

2017-12-01

Rising atmospheric carbon dioxide (CO2) concentration and increased air temperature and climatic variability concerns have prompted considerable interest regarding CO2 dynamics of terrestrial ecosystems in response to major climatic and biophysical factors. However, detailed information on CO2 dynamics in winter wheat (Triticum aestivum L.) and canola (Brassica napus L.) under different agricultural management practices is lacking. As a part of the GRL-FLUXNET, a cluster of eight eddy covariance (EC) systems was deployed on the 420-ha Grazinglands Research on agroEcosystems and the ENvironment (GREEN) Farm at the United States Department of Agriculture, Agricultural Research Service (USDA-ARS), Grazinglands Research Laboratory (GRL), El Reno, OK. The GRL is also one of 18 USDA-ARS Long-Term Agroecosystem Research (LTAR) network sites in the United States. A 4-year crop rotation plan at the farm includes winter wheat for grain only, graze-grain, and graze-out, and canola under conventional till and no-till management conditions. Biometric measurements such as biomass, leaf area index (LAI), canopy cover %, canopy height, and chlorophyll content were collected approximately every 16 days to coincide with Landsat satellite overpass dates. As expected, biomass and LAI were highest in the grain only wheat fields followed by graze-grain and graze-out wheat fields, but they were similar for till and no-till wheat fields within the same grazing practice. Biomass and LAI were similar in till and no-till canola in fall 2016, but both were substantially lower in no-till compared to tilled canola during spring 2017 due to more severe winter damage. Because net ecosystem CO2 exchange (NEE) is strongly regulated by vegetation cover, the magnitudes of NEE were highest in the grain only wheat fields due to more biomass and LAI, followed by graze-grain and graze-out wheat fields. Similarly, the magnitudes of NEE were also higher in tilled canola (i.e., higher biomass and LAI) than in no-till. Moving forward, our clustered and paired EC towers can provide insights into the effects of tillage and different grazing management practices on CO2 dynamics in winter wheat and the effects of tillage on CO2 dynamics in canola production systems.

Simulation of Initiation in Hexanitrostilbene

NASA Astrophysics Data System (ADS)

Thompson, Aidan; Shan, Tzu-Ray; Yarrington, Cole; Wixom, Ryan

We report on the effect of isolated voids and pairs of nearby voids on hot spot formation, growth and chemical reaction initiation in hexanitrostilbene (HNS) crystals subjected to shock loading. Large-scale, reactive molecular dynamics simulations are performed using the reactive force field (ReaxFF) as implemented in the LAMMPS software. The ReaxFF force field description for HNS has been validated previously by comparing the isothermal equation of state to available diamond anvil cell (DAC) measurements and density function theory (DFT) calculations. Micron-scale molecular dynamics simulations of a supported shockwave propagating in HNS crystal along the [010] orientation are performed (up = 1.25 km/s, Us =4.0 km/s, P = 11GPa.) We compare the effect on hot spot formation and growth rate of isolated cylindrical voids up to 0.1 µm in size with that of two 50nm voids set 100nm apart. Results from the micron-scale atomistic simulations are compared with hydrodynamics simulations. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lock- heed Martin Corporation, for the U.S. DOE National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Detecting reciprocity at a global scale

PubMed Central

Frank, Morgan R.; Obradovich, Nick; Sun, Lijun; Woon, Wei Lee; LeVeck, Brad L.; Rahwan, Iyad

2018-01-01

Reciprocity stabilizes cooperation from the level of microbes all the way up to humans interacting in small groups, but does reciprocity also underlie stable cooperation between larger human agglomerations, such as nation states? Famously, evolutionary models show that reciprocity could emerge as a widespread strategy for achieving international cooperation. However, existing studies have only detected reciprocity-driven cooperation in a small number of country pairs. We apply a new method for detecting mutual influence in dynamical systems to a new large-scale data set that records state interactions with high temporal resolution. Doing so, we detect reciprocity between many country pairs in the international system and find that these reciprocating country pairs exhibit qualitatively different cooperative dynamics when compared to nonreciprocating pairs. Consistent with evolutionary theories of cooperation, reciprocating country pairs exhibit higher levels of stable cooperation and are more likely to punish instances of noncooperation. However, countries in reciprocity-based relationships are also quicker to forgive single acts of noncooperation by eventually returning to previous levels of mutual cooperation. By contrast, nonreciprocating pairs are more likely to exploit each other’s cooperation via higher rates of defection. Together, these findings provide the strongest evidence to date that reciprocity is a widespread mechanism for achieving international cooperation. PMID:29326983

Detecting reciprocity at a global scale.

PubMed

Frank, Morgan R; Obradovich, Nick; Sun, Lijun; Woon, Wei Lee; LeVeck, Brad L; Rahwan, Iyad

2018-01-01

Reciprocity stabilizes cooperation from the level of microbes all the way up to humans interacting in small groups, but does reciprocity also underlie stable cooperation between larger human agglomerations, such as nation states? Famously, evolutionary models show that reciprocity could emerge as a widespread strategy for achieving international cooperation. However, existing studies have only detected reciprocity-driven cooperation in a small number of country pairs. We apply a new method for detecting mutual influence in dynamical systems to a new large-scale data set that records state interactions with high temporal resolution. Doing so, we detect reciprocity between many country pairs in the international system and find that these reciprocating country pairs exhibit qualitatively different cooperative dynamics when compared to nonreciprocating pairs. Consistent with evolutionary theories of cooperation, reciprocating country pairs exhibit higher levels of stable cooperation and are more likely to punish instances of noncooperation. However, countries in reciprocity-based relationships are also quicker to forgive single acts of noncooperation by eventually returning to previous levels of mutual cooperation. By contrast, nonreciprocating pairs are more likely to exploit each other's cooperation via higher rates of defection. Together, these findings provide the strongest evidence to date that reciprocity is a widespread mechanism for achieving international cooperation.

Weak nanoscale chaos and anomalous relaxation in DNA

NASA Astrophysics Data System (ADS)

Mazur, Alexey K.

2017-06-01

Anomalous nonexponential relaxation in hydrated biomolecules is commonly attributed to the complexity of the free-energy landscapes, similarly to polymers and glasses. It was found recently that the hydrogen-bond breathing of terminal DNA base pairs exhibits a slow power-law relaxation attributable to weak Hamiltonian chaos, with parameters similar to experimental data. Here, the relationship is studied between this motion and spectroscopic signals measured in DNA with a small molecular photoprobe inserted into the base-pair stack. To this end, the earlier computational approach in combination with an analytical theory is applied to the experimental DNA fragment. It is found that the intensity of breathing dynamics is strongly increased in the internal base pairs that flank the photoprobe, with anomalous relaxation quantitatively close to that in terminal base pairs. A physical mechanism is proposed to explain the coupling between the relaxation of base-pair breathing and the experimental response signal. It is concluded that the algebraic relaxation observed experimentally is very likely a manifestation of weakly chaotic dynamics of hydrogen-bond breathing in the base pairs stacked to the photoprobe and that the weak nanoscale chaos can represent an ubiquitous hidden source of nonexponential relaxation in ultrafast spectroscopy.

Modeling meiotic chromosome pairing: nuclear envelope attachment, telomere-led active random motion, and anomalous diffusion

PubMed Central

Marshall, Wallace F.; Fung, Jennifer C.

2016-01-01

The recognition and pairing of homologous chromosomes during meiosis is a complex physical and molecular process involving a combination of polymer dynamics and molecular recognition events. Two highly conserved features of meiotic chromosome behavior are the attachment of telomeres to the nuclear envelope and the active random motion of telomeres driven by their interaction with cytoskeletal motor proteins. Both of these features have been proposed to facilitate the process of homolog pairing, but exactly what role these features play in meiosis remains poorly understood. Here we investigate the roles of active motion and nuclear envelope tethering using a Brownian dynamics simulation in which meiotic chromosomes are represented by a Rouse polymer model subjected to tethering and active forces at the telomeres. We find that tethering telomeres to the nuclear envelope slows down pairing relative to the rates achieved by un-attached chromosomes, but that randomly-directed active forces applied to the telomeres speeds up pairing dramatically in a manner that depends on the statistical properties of the telomere force fluctuations. The increased rate of initial pairing cannot be explained by stretching out of the chromosome conformation but instead seems to correlate with anomalous diffusion of sub-telomeric regions. PMID:27046097

Weak nanoscale chaos and anomalous relaxation in DNA.

PubMed

Mazur, Alexey K

2017-06-01

Anomalous nonexponential relaxation in hydrated biomolecules is commonly attributed to the complexity of the free-energy landscapes, similarly to polymers and glasses. It was found recently that the hydrogen-bond breathing of terminal DNA base pairs exhibits a slow power-law relaxation attributable to weak Hamiltonian chaos, with parameters similar to experimental data. Here, the relationship is studied between this motion and spectroscopic signals measured in DNA with a small molecular photoprobe inserted into the base-pair stack. To this end, the earlier computational approach in combination with an analytical theory is applied to the experimental DNA fragment. It is found that the intensity of breathing dynamics is strongly increased in the internal base pairs that flank the photoprobe, with anomalous relaxation quantitatively close to that in terminal base pairs. A physical mechanism is proposed to explain the coupling between the relaxation of base-pair breathing and the experimental response signal. It is concluded that the algebraic relaxation observed experimentally is very likely a manifestation of weakly chaotic dynamics of hydrogen-bond breathing in the base pairs stacked to the photoprobe and that the weak nanoscale chaos can represent an ubiquitous hidden source of nonexponential relaxation in ultrafast spectroscopy.

Modeling meiotic chromosome pairing: nuclear envelope attachment, telomere-led active random motion, and anomalous diffusion

NASA Astrophysics Data System (ADS)

Marshall, Wallace F.; Fung, Jennifer C.

2016-04-01

The recognition and pairing of homologous chromosomes during meiosis is a complex physical and molecular process involving a combination of polymer dynamics and molecular recognition events. Two highly conserved features of meiotic chromosome behavior are the attachment of telomeres to the nuclear envelope and the active random motion of telomeres driven by their interaction with cytoskeletal motor proteins. Both of these features have been proposed to facilitate the process of homolog pairing, but exactly what role these features play in meiosis remains poorly understood. Here we investigate the roles of active motion and nuclear envelope tethering using a Brownian dynamics simulation in which meiotic chromosomes are represented by a Rouse polymer model subjected to tethering and active forces at the telomeres. We find that tethering telomeres to the nuclear envelope slows down pairing relative to the rates achieved by unattached chromosomes, but that randomly directed active forces applied to the telomeres speed up pairing dramatically in a manner that depends on the statistical properties of the telomere force fluctuations. The increased rate of initial pairing cannot be explained by stretching out of the chromosome conformation but instead seems to correlate with anomalous diffusion of sub-telomeric regions.

Imprints of dynamical interactions on brown dwarf pairing statistics and kinematics

NASA Astrophysics Data System (ADS)

Sterzik, M. F.; Durisen, R. H.

2003-03-01

We present statistically robust predictions of brown dwarf properties arising from dynamical interactions during their early evolution in small clusters. Our conclusions are based on numerical calculations of the internal cluster dynamics as well as on Monte-Carlo models. Accounting for recent observational constraints on the sub-stellar mass function and initial properties in fragmenting star forming clumps, we derive multiplicity fractions, mass ratios, separation distributions, and velocity dispersions. We compare them with observations of brown dwarfs in the field and in young clusters. Observed brown dwarf companion fractions around 15 +/- 7% for very low-mass stars as reported recently by Close et al. (\\cite{CSFB03}) are consistent with certain dynamical decay models. A significantly smaller mean separation distribution for brown dwarf binaries than for binaries of late-type stars can be explained by similar specific energy at the time of cluster formation for all cluster masses. Due to their higher velocity dispersions, brown-dwarfs and low-mass single stars will undergo time-dependent spatial segregation from higher-mass stars and multiple systems. This will cause mass functions and binary statistics in star forming regions to vary with the age of the region and the volume sampled.

Quantum measurement-induced dynamics of many-body ultracold bosonic and fermionic systems in optical lattices

NASA Astrophysics Data System (ADS)

Mazzucchi, Gabriel; Kozlowski, Wojciech; Caballero-Benitez, Santiago F.; Elliott, Thomas J.; Mekhov, Igor B.

2016-02-01

Trapping ultracold atoms in optical lattices enabled numerous breakthroughs uniting several disciplines. Coupling these systems to quantized light leads to a plethora of new phenomena and has opened up a new field of study. Here we introduce an unusual additional source of competition in a many-body strongly correlated system: We prove that quantum backaction of global measurement is able to efficiently compete with intrinsic short-range dynamics of an atomic system. The competition becomes possible due to the ability to change the spatial profile of a global measurement at a microscopic scale comparable to the lattice period without the need of single site addressing. In coherence with a general physical concept, where new competitions typically lead to new phenomena, we demonstrate nontrivial dynamical effects such as large-scale multimode oscillations, long-range entanglement, and correlated tunneling, as well as selective suppression and enhancement of dynamical processes beyond the projective limit of the quantum Zeno effect. We demonstrate both the breakup and protection of strongly interacting fermion pairs by measurement. Such a quantum optical approach introduces into many-body physics novel processes, objects, and methods of quantum engineering, including the design of many-body entangled environments for open systems.

Pair cascades in the magnetospheres of strongly magnetized neutron stars

NASA Astrophysics Data System (ADS)

Medin, Zach; Lai, Dong

2010-08-01

We present numerical simulations of electron-positron pair cascades in the magnetospheres of magnetic neutron stars for a wide range of surface fields (Bp = 1012-1015 G), rotation periods (0.1-10 s) and field geometries. This has been motivated by the discovery in recent years of a number of radio pulsars with inferred magnetic fields comparable to those of magnetars. Evolving the cascade generated by a primary electron or positron after it has been accelerated in the inner gap of the magnetosphere, we follow the spatial development of the cascade until the secondary photons and electron-positron pairs leave the magnetosphere, and we obtain the pair multiplicity and the energy spectra of the cascade pairs and photons under various conditions. Going beyond previous works, which were restricted to weaker fields (B <~ afew × 1012 G), we have incorporated in our simulations detailed treatments of physical processes that are potentially important (especially in the high-field regime) but were either neglected or crudely treated before, including photon splitting with the correct selection rules for photon polarization modes, one-photon pair production into low Landau levels for the e+/-, and resonant inverse Compton scattering from polar cap hotspots. We find that even for B >> BQ = 4 × 1013 G, photon splitting has a small effect on the multiplicity of the cascade since a majority of the photons in the cascade cannot split. One-photon decay into e+ e- pairs at low Landau levels, however, becomes the dominant pair production channel when B >~ 3 × 1012 G; this tends to suppress synchrotron radiation so that the cascade can develop only at a larger distance from the stellar surface. Nevertheless, we find that the total number of pairs and their energy spectrum produced in the cascade depend mainly on the polar cap voltage BpP-2, and are weakly dependent on Bp (and P) alone. We discuss the implications of our results for the radio pulsar death line and for the hard X-ray emission from magnetized neutron stars.

Effects of sample injection amount and time-of-flight mass spectrometric detection dynamic range on metabolome analysis by high-performance chemical isotope labeling LC-MS.

PubMed

Zhou, Ruokun; Li, Liang

2015-04-06

The effect of sample injection amount on metabolome analysis in a chemical isotope labeling (CIL) liquid chromatography-mass spectrometry (LC-MS) platform was investigated. The performance of time-of-flight (TOF) mass spectrometers with and without a high-dynamic-range (HD) detection system was compared in the analysis of (12)C2/(13)C2-dansyl labeled human urine samples. An average of 1635 ± 21 (n = 3) peak pairs or putative metabolites was detected using the HD-TOF-MS, compared to 1429 ± 37 peak pairs from a conventional or non-HD TOF-MS. In both instruments, signal saturation was observed. However, in the HD-TOF-MS, signal saturation was mainly caused by the ionization process, while in the non-HD TOF-MS, it was caused by the detection process. To extend the MS detection range in the non-HD TOF-MS, an automated switching from using (12)C to (13)C-natural abundance peaks for peak ratio calculation when the (12)C peaks are saturated has been implemented in IsoMS, a software tool for processing CIL LC-MS data. This work illustrates that injecting an optimal sample amount is important to maximize the metabolome coverage while avoiding the sample carryover problem often associated with over-injection. A TOF mass spectrometer with an enhanced detection dynamic range can also significantly increase the number of peak pairs detected. In chemical isotope labeling (CIL) LC-MS, relative metabolite quantification is done by measuring the peak ratio of a (13)C2-/(12)C2-labeled peak pair for a given metabolite present in two comparative samples. The dynamic range of peak ratio measurement does not need to be very large, as only subtle changes of metabolite concentrations are encountered in most metabolomic studies where relative metabolome quantification of different groups of samples is performed. However, the absolute concentrations of different metabolites can be very different, requiring a technique to provide a wide detection dynamic range to allow the detection of as many peak pairs as possible. In this work, we demonstrated that controlling the sample injection amount into LC-MS was critical to achieve the optimal detectability while avoiding sample carry-over problem. In addition, the use of a high-dynamic-range TOF system increased the number of peak pairs detected, compared to a conventional TOF system. We also investigated the ionization and detection saturation factors limiting the dynamic range of detection. This article is part of a Special Issue entitled: Protein dynamics in health and disease. Guest Editors: Pierre Thibault and Anne-Claude Gingras. Copyright © 2014 Elsevier B.V. All rights reserved.

Coarse-grained protein-protein stiffnesses and dynamics from all-atom simulations

NASA Astrophysics Data System (ADS)

Hicks, Stephen D.; Henley, C. L.

2010-03-01

Large protein assemblies, such as virus capsids, may be coarse-grained as a set of rigid units linked by generalized (rotational and stretching) harmonic springs. We present an ab initio method to obtain the elastic parameters and overdamped dynamics for these springs from all-atom molecular-dynamics simulations of one pair of units at a time. The computed relaxation times of this pair give a consistency check for the simulation, and we can also find the corrective force needed to null systematic drifts. As a first application we predict the stiffness of an HIV capsid layer and the relaxation time for its breathing mode.

Scalar pair production in a magnetic field in de Sitter universe

NASA Astrophysics Data System (ADS)

Băloi, Mihaela-Andreea; Crucean, Cosmin; Popescu, Diana

2018-05-01

The production of scalar particles by the dipole magnetic field in de Sitter expanding universe is analyzed. The amplitude and probability of transition are computed using perturbative methods. A graphical study of the transition probability is performed obtaining that the rate of pair production is important in the early universe. Our results prove that in the process of pair production by the external magnetic field the momentum conservation law is broken. We also found that the probabilities are maximum when the particles are emitted perpendicular to the direction of magnetic dipole momentum. The total probability is computed and is analysed in terms of the angle between particles momenta.

Pairing transition, coherence transition, and the irreversibility line in granular GdBa2Cu3O7-δ

NASA Astrophysics Data System (ADS)

Roa-Rojas, J.; Menegotto Costa, R.; Pureur, P.; Prieto, P.

2000-05-01

We report on electrical magnetoconductivity experiments near the superconducting transition of a granular sample of GdBa2Cu3O7-δ. The measurements were performed in magnetic fields ranging from 0 to 500 Oe applied parallel to the current orientation. The results show that the transition proceeds in two steps. When the temperature is decreased we first observe the pairing transition, which stabilizes superconductivity within the grains at a temperature practically coincident with the bulk critical temperature Tc. Analysis of the fluctuation contributions to the conductivity shows that the universality class for this transition is that of the three dimensional (3D)-XY model in the ordered case, with dynamic critical exponent z=3/2. Close to the zero-resistance state, the measurements reveal the occurrence of a coherence transition, where the phases of the order parameter in individual grains become long-range ordered. The critical temperature Tco for this transition is close to the point where the resistivity vanishes. A strong enlargement of the fluctuation interval preceding the coherence transition is caused by the applied magnetic field. In this region, a 3D-Gaussian regime and an asymptotic critical regime were clearly identified. The critical conductivity behavior for the coherence transition is interpreted within a 3D-XY model where disorder and frustration are relevant. The irreversibility line is determined from magnetoconductivity measurements performed according to the zero-field-cooled (ZFC) and field-cooled data collected on cooling (FCC) recipes. The locus of this line coincides with the upper temperature limit for the fluctuation region above the coherence transition. The irreversibility line is interpreted as an effect of the formation of small clusters with closed loops of Josephson-coupled grains.

An Acute Bout of Self-Myofascial Release in the Form of Foam Rolling Improves Performance Testing

PubMed Central

PEACOCK, COREY A.; KREIN, DARREN D.; SILVER, TOBIN A.; SANDERS, GABRIEL J.; VON CARLOWITZ, KYLE-PATRICK A.

2014-01-01

Recent developments in the strength and conditioning field have shown the incorporation of foam rolling self-myofascial release in adjunct with a dynamic warm-up. This is thought to improve overall training performance; however, minimal research exists supporting this theory. Therefore, determining if an acute bout of foam rolling self-myofascial release in addition to a dynamic warm-up could influence performance is of importance. In order to do so, eleven athletically trained male subjects participated in a two condition, counterbalanced, crossover within-subjects study comparing two particular warm-up routines. The two warm-up routines compared were a total-body dynamic warm-up (DYN) and a total-body dynamic warm-up in adjunct with a self-myofascial release, total-body foam rolling session (SMR). Following each warm-up condition, subjects performed tests of flexibility, power, agility, strength, and speed. Paired samples T-tests were utilized to determine if there were any significant differences in test results between conditions (DYN vs. SMR). The data indicated that SMR was effective at improving power, agility, strength, and speed when compared to DYN (P ≤ 0.024). A warm-up routine consisting of both a dynamic warm-up and a self-myofascial release, total-body foam rolling session resulted in overall improvements in athletic performance testing. PMID:27182404

Self-consistent Simulation of Microparticle and Ion Wakefield Configuration

NASA Astrophysics Data System (ADS)

Sanford, Dustin; Brooks, Beau; Ellis, Naoki; Matthews, Lorin; Hyde, Truell

2017-10-01

In a complex plasma, positively charged ions often have a directed flow with respect to the negatively charged dust grains. The resulting interaction between the dust and the flowing plasma creates an ion wakefield downstream from the dust particles, with the resulting positive space region modifying the interaction between the grains and contributing to the observed dynamics and equilibrium structure of the system. Here we present a proof of concept method that uses a molecular dynamics simulation to model the ion wakefield allowing the dynamics of the dust particles to be determined self-consistently. The trajectory of each ion is calculated including the forces from all other ions, which are treated as ``Yukawa particles'' and shielded from thermal electrons and the forces of the charged dust particles. Both the dust grain charge and the wakefield structure are also self-consistently determined for various particle configurations. The resultant wakefield potentials are then used to provide dynamic simulations of dust particle pairs. These results will be employed to analyze the formation and dynamics of field-aligned chains in CASPER's PK4 experiment onboard the International Space Station, allowing examination of extended dust chains without the masking force of gravity. This work was supported by the National Science Foundation under Grants PHY-1414523 and PHY-1740203.

Neuroperformance Imaging

DTIC Science & Technology

2012-10-01

EMBC10.1722. 10. Mitra, P.P., Halperin, B.I.: Effects of finite gradient-pulse widths in pulsed- field - gradient diffusion measurements . Journal of Magnetic ...December 2011 ABSTRACT: The addition of a pair of magnetic field gradient pulses had initially enabled the measurement of spin motion to nuclear mag- netic...introduced a pair of (homogenous) magnetic field gradients into the spin echo experi- ment with the purpose of accurately measuring the scalar diffusion

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.

A model of the FAD redox cycle describes the dynamics of the effect of the geomagnetic field on the human visual system.

PubMed

Thoss, Franz; Bartsch, Bengt

2017-12-01

In experimental studies, we could show that the visual threshold of man is influenced by the geomagnetic field. One of the results was that the threshold shows periodic fluctuations when the vertical component of the field is reversed periodically. The maximum of these oscillations occurred at a period duration of 110 s. To explain this phenomenon, we chose the process that likely underlies the navigation of birds in the geomagnetic field: the light reaction of the FAD component of cryptochrome in the retina. The human retina contains cryptpochrome like the bird retina. Based on the investigations of Müller and Ahmad (J Biol Chem 286:21033-21040, 2011) and Solov'yov and Schulten (J Phys Chem B 116:1089-1099, 2012), we designed a model of the light-induced reduction and subsequent reoxidation of FAD. This model contains a radical pair, whose interconversion dynamics are affected by the geomagnetic field. The parameters of the model were partly calculated from the data of our experimental investigation and partly taken from the results of other authors. These parameters were then optimized by adjusting the model behaviour to the experimental results. The simulation of the finished model shows that the concentrations of all substances included show really oscillations with the frequency of the modelled magnetic field. After optimization of the parameters, the oscillations of FAD and FADH* show maximal amplitude at a period duration of 110 s, as was observed in the experiment. This makes it most likely that the signal, which influences the visual system, originates from FADH* (signalling state).

EM Transition Sum Rules Within the Framework of sdg Proton-Neutron Interacting Boson Model, Nuclear Pair Shell Model and Fermion Dynamical Symmetry Model

NASA Astrophysics Data System (ADS)

Zhao, Yumin

1997-07-01

By the techniques of the Wick theorem for coupled clusters, the no-energy-weighted electromagnetic sum-rule calculations are presented in the sdg neutron-proton interacting boson model, the nuclear pair shell model and the fermion-dynamical symmetry model. The project supported by Development Project Foundation of China, National Natural Science Foundation of China, Doctoral Education Fund of National Education Committee, Fundamental Research Fund of Southeast University

Organized motions in a jet in crossflow

NASA Astrophysics Data System (ADS)

Rivero, A.; Ferré, J. A.; Giralt, Francesc

2001-10-01

An experimental study to identify the structures present in a jet in crossflow has been carried out at a jet-to-crossflow velocity ratio U/Ucf = 3.8 and Reynolds number Re = UcfD/v = 6600. The hot-wire velocity data measured with a rake of eight X-wires at x/D = 5 and 15 and flow visualizations using planar laser-induced fluorescence (PLIF) confirm that the well-established pair of counter-rotating vortices is a feature of the mean field and that the upright, tornado-like or Fric's vortices that are shed to the leeward side of the jet are connected to the jet flow at the core. The counter-rotating vortex pair is strongly modulated by a coherent velocity field that, in fact, is as important as the mean velocity field. Three different structures folded vortex rings, horseshoe vortices and handle-type structures contribute to this coherent field. The new handle-like structures identified in the current study link the boundary layer vorticity with the counter-rotating vortex pair through the upright tornado-like vortices. They are responsible for the modulation and meandering of the counter-rotating vortex pair observed both in video recordings of visualizations and in the instantaneous velocity field. These results corroborate that the genesis of the dominant counter-rotating vortex pair strongly depends on the high pressure gradients that develop in the region near the jet exit, both inside and outside the nozzle.

An Investigation into the Aerodynamics Surrounding Vertical-Axis Wind Turbines

NASA Astrophysics Data System (ADS)

Parker, Colin M.

The flow surrounding a scaled model vertical-axis wind turbine (VAWT) at realistic operating conditions was studied. The model closely matches geometric and dynamic properties--tip-speed ratio and Reynolds number--of a full-size turbine. The flowfield is measured using particle imaging velocimetry (PIV) in the mid-plane upstream, around, and after (up to 4 turbine diameters downstream) the turbine, as well as a vertical plane behind the turbine. Ensemble-averaged results revealed an asymmetric wake behind the turbine, regardless of tip-speed ratio, with a larger velocity deficit for a higher tip-speed ratio. For the higher tip-speed ratio, an area of averaged flow reversal is present with a maximum reverse flow of -0.04Uinfinity. Phase-averaged vorticity fields--achieved by syncing the PIV system with the rotation of the turbine--show distinct structures form from each turbine blade. There are distinct differences in the structures that are shed into the wake for tip-speed ratios of 0.9, 1.3 and 2.2--switching from two pairs to a single pair of shed vortices--and how they convect into the wake--the middle tip-speed ratio vortices convect downstream inside the wake, while the high tip-speed ratio pair is shed into the shear layer of the wake. The wake structure is found to be much more sensitive to changes in tip-speed ratio than to changes in Reynolds number. The geometry of a turbine can influence tip-speed ratio, but the precise relationship among VAWT geometric parameters and VAWT wake characteristics remains unknown. Next, we characterize the wakes of three VAWTs that are geometrically similar except for the ratio of the turbine diameter (D), to blade chord (c), which was chosen to be D/c = 3, 6, and 9, for a fixed freestream Reynolds number based on the blade chord of Rec =16,000. In addition to two-component PIV and single-component constant temperature anemometer measurements are made at the horizontal mid-plane in the wake of each turbine. Hot-wire measurement locations are selected to coincide with the edge of the shear layer of each turbine wake, as deduced from the PIV data, which allows for an analysis of the frequency content of the wake due to vortex shedding by the turbine. Changing the tip-speed ratio leads to substantial wake variation possibly because changing the tip-speed ratio changes the dynamic solidity. In this work, we achieve a similar change in dynamic solidity by varying the D/c ratio and holding the tip-speed ratio constant. This change leads to very similar characteristic shifts in the wake, such as a greater blockage effect, including averaged flow reversal in the case of high dynamic solidity (D/c = 3). The phase-averaged vortex identification shows that both the blockage effect and the wake structures are similarly affected by a change in dynamic solidity. At lower dynamic solidity, pairs of vortices are shed into the wake directly downstream of the turbine. For all three models, a vortex chain is shed into the shear layer at the edge of the wake where the blade is processing into the freestream.

The role of internal dynamics in the coherent evolution of indirect excitons

NASA Astrophysics Data System (ADS)

Grasselli, Federico; Bertoni, Andrea; Goldoni, Guido

2017-08-01

We study the time-dependent quantum scattering of a spatially indirect exciton by an external potential, taking fully into account the relative quantum dynamics of the electron-hole (e-h) pair. Exact calculations for an e-h wave packet show that transfer of energy between centre-of-mass (c.m.) and relative degrees of freedom may result in a genuine correction to the evolution during the scattering and eventually at asymptotic times. We show in experimentally relevant regimes and device configurations, that transmission resonances, tunnelling probabilities, diffraction patterns and wave packet fragmentation of indirect excitons are largely determined by the internal dynamics, and could not be reproduced by point-like dipole models or mean-field calculations. We show that a properly-designed local self-energy potential to be added to the c.m. Hamiltonian embeds the effects of the c.m.-internal motion correlation at a small fraction of the computation load needed for full-propagation calculations. The explicit form of this self-energy emphasises the dominant role of internal virtual transitions in determining scattering coefficients of indirect excitons.

Dynamic self-assembly of charged colloidal strings and walls in simple fluid flows.

PubMed

Abe, Yu; Zhang, Bo; Gordillo, Leonardo; Karim, Alireza Mohammad; Francis, Lorraine F; Cheng, Xiang

2017-02-22

Colloidal particles can self-assemble into various ordered structures in fluid flows that have potential applications in biomedicine, materials synthesis and encryption. These dynamic processes are also of fundamental interest for probing the general principles of self-assembly under non-equilibrium conditions. Here, we report a simple microfluidic experiment, where charged colloidal particles self-assemble into flow-aligned 1D strings with regular particle spacing near a solid boundary. Using high-speed confocal microscopy, we systematically investigate the influence of flow rates, electrostatics and particle polydispersity on the observed string structures. By studying the detailed dynamics of stable flow-driven particle pairs, we quantitatively characterize interparticle interactions. Based on the results, we construct a simple model that explains the intriguing non-equilibrium self-assembly process. Our study shows that the colloidal strings arise from a delicate balance between attractive hydrodynamic coupling and repulsive electrostatic interaction between particles. Finally, we demonstrate that, with the assistance of transverse electric fields, a similar mechanism also leads to the formation of 2D colloidal walls.

Frequency-dependent hydrodynamic interaction between two solid spheres

NASA Astrophysics Data System (ADS)

Jung, Gerhard; Schmid, Friederike

2017-12-01

Hydrodynamic interactions play an important role in many areas of soft matter science. In simulations with implicit solvent, various techniques such as Brownian or Stokesian dynamics explicitly include hydrodynamic interactions a posteriori by using hydrodynamic diffusion tensors derived from the Stokes equation. However, this equation assumes the interaction to be instantaneous which is an idealized approximation and only valid on long time scales. In the present paper, we go one step further and analyze the time-dependence of hydrodynamic interactions between finite-sized particles in a compressible fluid on the basis of the linearized Navier-Stokes equation. The theoretical results show that at high frequencies, the compressibility of the fluid has a significant impact on the frequency-dependent pair interactions. The predictions of hydrodynamic theory are compared to molecular dynamics simulations of two nanocolloids in a Lennard-Jones fluid. For this system, we reconstruct memory functions by extending the inverse Volterra technique. The simulation data agree very well with the theory, therefore, the theory can be used to implement dynamically consistent hydrodynamic interactions in the increasingly popular field of non-Markovian modeling.

Electromagnetic cascades in pulsars

NASA Technical Reports Server (NTRS)

Daugherty, J. K.; Harding, A. K.

1981-01-01

The development of pair photon cascades initiated by high energy electrons above a pulsar polar cap is simulated numerically. The calculation uses the energy of the primary electron, the magnetic field strength, and the period of rotation as parameters and follows the curvature radiation emitted by the primary, the conversion of this radiation e(+) - e(-) pairs in the intense fields, and the quantized synchrotron radiation by the secondary pairs. A recursive technique allows the tracing of an indefinite number of generations using a Monte Carlo method. Gamma ray and pair spectra are calculated for cascades in different parts of the polar cap and with different acceleration models. It is found that synchrotron radiation from secondary pairs makes an important contribution to the gamma ray spectrum above 25 MeV, and that the final gamma ray and pair spectra are insensitive to the height of the accelerating region, as long as the acceleration of the primary electrons is not limited by radiation reaction.

Response of the coupled M-I-T system to the March 17, 2015 solar wind dynamic pressure enhancement event

NASA Astrophysics Data System (ADS)

Ozturk, D. S.; Zou, S.; Slavin, J. A.; Ridley, A. J.

2017-12-01

When the solar wind dynamic pressure is enhanced, it could perturb the global magnetosphere-ionosphere-thermosphere (M-I-T) system. The most notable indicators of such disruptions are changes in Field-Aligned Currents (FACs), ionospheric convection patterns and magnetic perturbations observed by ground magnetometers. The link between dynamic pressure enhancements and FACs has been well established, but studies on how these FACs affect the ionosphere-thermosphere system are very limited. In order to understand the large-scale dynamic processes in the M-I-T system due to the solar wind dynamic pressure enhancement, we study the 17 March 2015 event in detail. This is one of the most geoeffective events of the solar cycle 24 with Dst minimum of -222 nT. The Wind spacecraft recorded a two-step increment in the solar wind dynamic pressure, from 2 nPa to 12 nPa within 3 minutes, while the IMF Bz stayed northward. We used the University of Michigan Block Adaptive Tree Solarwind Roe Upwind Scheme (BATS'R'US), global MHD code to study the generation and propagation of perturbations associated with the compression of the magnetosphere. To effectively represent the coupled magnetosphere-ionosphere system, we included the Global Magnetosphere (GM), Inner Magnetosphere (IM) and Ionospheric electrodynamic (IE) modules. 600 uniformly distributed virtual magnetometers are included in the simulation to identify the magnetic perturbations associated with the FAC pairs as well as their temporal and spatial variations. In addition, we used the IE module output to drive the University of Michigan Global Ionosphere Thermosphere Model (GITM) to study how the I-T system responds to dynamic pressure enhancement. We show that as a result of the solar wind dynamic pressure enhancement, two pair of perturbation FACs develop in addition to the NBZ current system. These FACs significantly alter the ionospheric convection profile and create elongated vortices that propagate from dayside to nightside. The ion temperature at the location of these vortices is significantly and immediately enhanced. We analyzed the altitude profiles of plasma temperature, electron density and joule heating to quantitatively understand energy deposition during this process, and compare them with observations from ground-based incoherent scatter radar.

Electrohydrodynamic interaction of spherical particles under Quincke rotation.

PubMed

Das, Debasish; Saintillan, David

2013-04-01

Weakly conducting dielectric particles suspended in a dielectric liquid of higher conductivity can undergo a transition to spontaneous sustained rotation when placed in a sufficiently strong dc electric field. This phenomenon of Quincke rotation has interesting implications for the rheology of these suspensions, whose effective viscosity can be controlled and reduced by application of an external field. While previous models based on the rotation of isolated particles have provided accurate estimates for this viscosity reduction in dilute suspensions, discrepancies have been reported in more concentrated systems where particle-particle interactions are likely significant. Motivated by this observation, we extend the classic description of Quincke rotation based on the Taylor-Melcher leaky dielectric model to account for pair electrohydrodynamic interactions between two identical spheres using the method of reflections. A coupled system of evolution equations for the dipole moments and angular velocities of the spheres is derived that accounts for electric dipole-dipole interactions and hydrodynamic rotlet interactions up to order O(R(-5)), where R is the separation distance between the spheres. A linear stability analysis of this system shows that interactions modify the value of the critical electric field for the onset of Quincke rotation: both electric and hydrodynamic interactions can either stabilize or destabilize the system depending on the orientation of the spheres, but the leading effect of interactions on the onset of rotation is hydrodynamic. We also analyze the dynamics in the nonlinear regime by performing numerical simulations of the governing equations. In the case of a pair of spheres that are fixed in space, we find that particle rotations always synchronize in magnitude at long times, though the directions of rotation of the spheres need not be the same. The steady-state angular velocity magnitude depends on the configuration of the spheres and electric field strength and agrees very well with an asymptotic estimate derived for corotating spheres. In the case of freely-suspended spheres, dipolar interactions are observed to lead to a number of distinct behaviors depending on the initial relative configuration of the spheres and on any infinitesimal initial perturbation introduced in the system: in some cases the spheres slowly separate in space while steadily rotating, while in other cases they pair up and either corotate or counterrotate depending on their orientation relative to the field.

Electrohydrodynamic interaction of spherical particles under Quincke rotation

NASA Astrophysics Data System (ADS)

Das, Debasish; Saintillan, David

2013-04-01

Weakly conducting dielectric particles suspended in a dielectric liquid of higher conductivity can undergo a transition to spontaneous sustained rotation when placed in a sufficiently strong dc electric field. This phenomenon of Quincke rotation has interesting implications for the rheology of these suspensions, whose effective viscosity can be controlled and reduced by application of an external field. While previous models based on the rotation of isolated particles have provided accurate estimates for this viscosity reduction in dilute suspensions, discrepancies have been reported in more concentrated systems where particle-particle interactions are likely significant. Motivated by this observation, we extend the classic description of Quincke rotation based on the Taylor-Melcher leaky dielectric model to account for pair electrohydrodynamic interactions between two identical spheres using the method of reflections. A coupled system of evolution equations for the dipole moments and angular velocities of the spheres is derived that accounts for electric dipole-dipole interactions and hydrodynamic rotlet interactions up to order O(R-5), where R is the separation distance between the spheres. A linear stability analysis of this system shows that interactions modify the value of the critical electric field for the onset of Quincke rotation: both electric and hydrodynamic interactions can either stabilize or destabilize the system depending on the orientation of the spheres, but the leading effect of interactions on the onset of rotation is hydrodynamic. We also analyze the dynamics in the nonlinear regime by performing numerical simulations of the governing equations. In the case of a pair of spheres that are fixed in space, we find that particle rotations always synchronize in magnitude at long times, though the directions of rotation of the spheres need not be the same. The steady-state angular velocity magnitude depends on the configuration of the spheres and electric field strength and agrees very well with an asymptotic estimate derived for corotating spheres. In the case of freely-suspended spheres, dipolar interactions are observed to lead to a number of distinct behaviors depending on the initial relative configuration of the spheres and on any infinitesimal initial perturbation introduced in the system: in some cases the spheres slowly separate in space while steadily rotating, while in other cases they pair up and either corotate or counterrotate depending on their orientation relative to the field.

Breathing dynamics based parameter sensitivity analysis of hetero-polymeric DNA

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

Talukder, Srijeeta; Sen, Shrabani; Chaudhury, Pinaki, E-mail: pinakc@rediffmail.com

We study the parameter sensitivity of hetero-polymeric DNA within the purview of DNA breathing dynamics. The degree of correlation between the mean bubble size and the model parameters is estimated for this purpose for three different DNA sequences. The analysis leads us to a better understanding of the sequence dependent nature of the breathing dynamics of hetero-polymeric DNA. Out of the 14 model parameters for DNA stability in the statistical Poland-Scheraga approach, the hydrogen bond interaction ε{sub hb}(AT) for an AT base pair and the ring factor ξ turn out to be the most sensitive parameters. In addition, the stackingmore » interaction ε{sub st}(TA-TA) for an TA-TA nearest neighbor pair of base-pairs is found to be the most sensitive one among all stacking interactions. Moreover, we also establish that the nature of stacking interaction has a deciding effect on the DNA breathing dynamics, not the number of times a particular stacking interaction appears in a sequence. We show that the sensitivity analysis can be used as an effective measure to guide a stochastic optimization technique to find the kinetic rate constants related to the dynamics as opposed to the case where the rate constants are measured using the conventional unbiased way of optimization.« less

Braided Categories of Endomorphisms as Invariants for Local Quantum Field Theories

NASA Astrophysics Data System (ADS)

Giorgetti, Luca; Rehren, Karl-Henning

2018-01-01

We want to establish the "braided action" (defined in the paper) of the DHR category on a universal environment algebra as a complete invariant for completely rational chiral conformal quantum field theories. The environment algebra can either be a single local algebra, or the quasilocal algebra, both of which are model-independent up to isomorphism. The DHR category as an abstract structure is captured by finitely many data (superselection sectors, fusion, and braiding), whereas its braided action encodes the full dynamical information that distinguishes models with isomorphic DHR categories. We show some geometric properties of the "duality pairing" between local algebras and the DHR category that are valid in general (completely rational) chiral CFTs. Under some additional assumptions whose status remains to be settled, the braided action of its DHR category completely classifies a (prime) CFT. The approach does not refer to the vacuum representation, or the knowledge of the vacuum state.

Structure of relativistic shocks in pulsar winds: A model of the wisps in the Crab Nebula

NASA Technical Reports Server (NTRS)

Gallant, Yves A.; Arons, Jonathan

1994-01-01

We propose a model of a optical 'wisps' of the Crab Nebula, features observed in the nebular synchrotron surface brightness near the central pulsar, as manifestations of the internal structure of the shock terminating the pulsar wind. We assume that this wind is composed of ions and a much denser plasma of electrons and positrons, frozen together to a toroidal magnetic field and flowing relativistically. We construct a form of solitary wave model of the shock structure in which we self-consistently solve for the ion orbits and the dynamics of the relativistically hot, magnetized e(+/-) background flow. We ignore dispersion in the ion energies, and we treat the pairs as an adiabatic fluid. The synchrotron emission enhancements, observed as the wisps, are then explained as the regions where reflection of the ions in the self-consistent magnetic field causes compressions of the e(+/-).

Interaction of two walkers: wave-mediated energy and force.

PubMed

Borghesi, Christian; Moukhtar, Julien; Labousse, Matthieu; Eddi, Antonin; Fort, Emmanuel; Couder, Yves

2014-12-01

A bouncing droplet, self-propelled by its interaction with the waves it generates, forms a classical wave-particle association called a "walker." Previous works have demonstrated that the dynamics of a single walker is driven by its global surface wave field that retains information on its past trajectory. Here we investigate the energy stored in this wave field for two coupled walkers and how it conveys an interaction between them. For this purpose, we characterize experimentally the "promenade modes" where two walkers are bound and propagate together. Their possible binding distances take discrete values, and the velocity of the pair depends on their mutual binding. The mean parallel motion can be either rectilinear or oscillating. The experimental results are recovered analytically with a simple theoretical framework. A relation between the kinetic energy of the droplets and the total energy of the standing waves is established.

Turbulence transition and the edge of chaos in pipe flow.

PubMed

Schneider, Tobias M; Eckhardt, Bruno; Yorke, James A

2007-07-20

The linear stability of pipe flow implies that only perturbations of sufficient strength will trigger the transition to turbulence. In order to determine this threshold in perturbation amplitude we study the edge of chaos which separates perturbations that decay towards the laminar profile and perturbations that trigger turbulence. Using the lifetime as an indicator and methods developed in Skufca et al., Phys. Rev. Lett. 96, 174101 (2006), we show that superimposed on an overall 1/Re scaling predicted and studied previously there are small, nonmonotonic variations reflecting folds in the edge of chaos. By tracing the motion in the edge we find that it is formed by the stable manifold of a unique flow field that is dominated by a pair of downstream vortices, asymmetrically placed towards the wall. The flow field that generates the edge of chaos shows intrinsic chaotic dynamics.

>From individual choice to group decision-making

NASA Astrophysics Data System (ADS)

Galam, Serge; Zucker, Jean-Daniel

2000-12-01

Some universal features are independent of both the social nature of the individuals making the decision and the nature of the decision itself. On this basis a simple magnet like model is built. Pair interactions are introduced to measure the degree of exchange among individuals while discussing. An external uniform field is included to account for a possible pressure from outside. Individual biases with respect to the issue at stake are also included using local random fields. A unique postulate of minimum conflict is assumed. The model is then solved with emphasis on its psycho-sociological implications. Counter-intuitive results are obtained. At this stage no new physical technicality is involved. Instead the full psycho-sociological implications of the model are drawn. Few cases are then detailed to enlight them. In addition, several numerical experiments based on our model are shown to give both an insight on the dynamics of the model and suggest further research directions.

Solar Arches

NASA Image and Video Library

2017-12-08

The magnetic field lines between a pair of active regions formed a beautiful set of swaying arches, seen in this footage captured by NASA’s Solar Dynamics Observatory on April 24-26, 2017. The arches are traced out by charged particles spinning along the magnetic field lines. These arches, which form a connection between regions of opposite magnetic polarity, are visible in exquisite detail in this wavelength of extreme ultraviolet light. Extreme ultraviolet light is typically invisible to our eyes, but is colorized here in gold. Read more: go.nasa.gov/2pGgYZt NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram

Microscopic Phase-Space Exploration Modeling of ^{258}Fm Spontaneous Fission.

PubMed

Tanimura, Yusuke; Lacroix, Denis; Ayik, Sakir

2017-04-14

We show that the total kinetic energy (TKE) of nuclei after the spontaneous fission of ^{258}Fm can be well reproduced using simple assumptions on the quantum collective phase space explored by the nucleus after passing the fission barrier. Assuming energy conservation and phase-space exploration according to the stochastic mean-field approach, a set of initial densities is generated. Each density is then evolved in time using the nuclear time-dependent density-functional theory with pairing. This approach goes beyond the mean-field theory by allowing spontaneous symmetry breaking as well as a wider dynamical phase-space exploration leading to larger fluctuations in collective space. The total kinetic energy and mass distributions are calculated. New information on the fission process: fluctuations in scission time, strong correlation between TKE and collective deformation, as well as prescission particle emission, are obtained. We conclude that fluctuations of the TKE and mass are triggered by quantum fluctuations.

Radiative Processes in Graphene and Similar Nanostructures in Strong Electric Fields

NASA Astrophysics Data System (ADS)

Gavrilov, S. P.; Gitman, D. M.

2017-03-01

Low-energy single-electron dynamics in graphene monolayers and similar nanostructures is described by the Dirac model, being a 2+1 dimensional version of massless QED with the speed of light replaced by the Fermi velocity vF ≃ c/300. Methods of strong-field QFT are relevant for the Dirac model, since any low-frequency electric field requires a nonperturbative treatment of massless carriers in the case it remains unchanged for a sufficiently long time interval. In this case, the effects of creation and annihilation of electron-hole pairs produced from vacuum by a slowly varying and small-gradient electric field are relevant, thereby substantially affecting the radiation pattern. For this reason, the standard QED text-book theory of photon emission cannot be of help. We construct the Fock-space representation of the Dirac model, which takes exact accounts of the effects of vacuum instability caused by external electric fields, and in which the interaction between electrons and photons is taken into account perturbatively, following the general theory (the generalized Furry representation). We consider the effective theory of photon emission in the first-order approximation and construct the corresponding total probabilities, taking into account the unitarity relation.

Investigation of Stable Atmospheric Stratification Effect on the Dynamics of Descending Vortex Pairs

DOT National Transportation Integrated Search

1979-02-01

The physics of vortex flows in stratified fluids is studied with the objective of determining the influence of stable stratification on the descent of aircraft vortex pairs. Vortex rings descending into linear and discontinuous density stratification...

Photon entanglement signatures in difference-frequency-generation

PubMed Central

Roslyak, Oleksiy; Mukamel, Shaul

2010-01-01

In response to quantum optical fields, pairs of molecules generate coherent nonlinear spectroscopy signals. Homodyne signals are given by sums over terms each being a product of Liouville space pathways of the pair of molecules times the corresponding optical field correlation function. For classical fields all field correlation functions may be factorized and become identical products of field amplitudes. The signal is then given by the absolute square of a susceptibility which in turn is a sum over pathways of a single molecule. The molecular pathways of different molecules in the pair are uncorrelated in this case (each path of a given molecule can be accompanied by any path of the other). However, entangled photons create an entanglement between the molecular pathways. We use the superoperator nonequlibrium Green’s functions formalism to demonstrate the signatures of this pathway-entanglement in the difference frequency generation signal. Comparison is made with an analogous incoherent two-photon fluorescence signal. PMID:19158927

Fermion Cooper pairing with unequal masses: Standard field theory approach

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

He Lianyi; Jin Meng; Zhuang Pengfei

Fermion Cooper pairing with unequal masses is investigated in a standard field theory approach. We derived the superfluid density and Meissner mass squared of the U(1) gauge field in a general two-species model and found that the often used proportional relation between the two quantities is broken when the fermion masses are unequal. In the weak-coupling region, the superfluid density is always negative but the Meissner mass squared becomes mostly positive when the mass ratio between the pairing fermions is large enough. We established a proper momentum configuration of the LOFF pairing with unequal masses and showed that the LOFFmore » state is energetically favored due to the negative superfluid density. The single-plane-wave LOFF state is physically equivalent to an anisotropic state with a spontaneously generated superflow. The extension to a finite-range interaction is briefly discussed.« less

Electrodeless direct current dielectrophoresis using reconfigurable field-shaping oil barriers.

PubMed

Thwar, Prasanna K; Linderman, Jennifer J; Burns, Mark A

2007-12-01

We demonstrate dielectrophoretic (DEP) potential wells using pairs of insulating oil menisci to shape the DC electric field. These oil menisci are arranged in a configuration similar to the quadrupolar electrodes, typically used in DEP, and are shown to produce similar field gradients. While the one-pair well produces a focusing effect on particles in flow, the two-pair well results in creating spatial traps against crossflows. Uncharged polystyrene particles were used to map the DEP force fields and the experimental observations were compared against the field profiles obtained by numerically solving Maxwell's equations. We demonstrate trapping of a single particle due to negative DEP against a pressure-driven crossflow. This can be easily extended to trap and hold cells and other objects against flow for a longer time. We also show the results of particle trapping experiments performed to observe the effect of adjusting the oil menisci and the gap between two pairs of menisci in a four-menisci configuration on the nature of the DEP well formed at the center. A design parameter, Theta, capturing the dimensions of the DEP energy well, is defined and simulations exploring the effects of different geometric features on Theta are presented.

Particle acceleration magnetic field generation, and emission in Relativistic pair jets

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Ramirez-Ruiz, E.; Hardee, P.; Hededal, C.; Kouveliotou, C.; Fishman, G. J.

2005-01-01

Plasma waves and their associated instabilities (e.g., the Buneman instability, two-streaming instability, and the Weibel instability) are responsible for particle acceleration in relativistic pair jets. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic pair jet propagating through a pair plasma. Simulations show that the Weibel instability created in the collisionless shock accelerates particles perpendicular and parallel to the jet propagation direction. Simulation results show that this instability generates and amplifies highly nonuniform, small-scale magnetic fields, which contribute to the electron's transverse deflection behind the jet head. The "jitter' I radiation from deflected electrons can have different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants. The growth rate of the Weibel instability and the resulting particle acceleration depend on the magnetic field strength and orientation, and on the initial particle distribution function. In this presentation we explore some of the dependencies of the Weibel instability and resulting particle acceleration on the magnetic field strength and orientation, and the particle distribution function.

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders [Signatures of pairing in the magnetic excitation spectrum of strongly correlated ladders

DOE PAGES

Nocera, Alberto; Patel, Niravkumar D.; Dagotto, Elbio R.; ...

2017-11-13

Magnetic interactions are widely believed to play a crucial role in the microscopic mechanism leading to high critical temperature superconductivity. It is therefore important to study the signatures of pairing in the magnetic excitation spectrum of simple models known to show unconventional superconducting tendencies. Using the density matrix renormalization group technique, we calculate the dynamical spin structure factor S(k,ω) of a generalized t–U–J Hubbard model away from half filling in a two-leg ladder geometry. The addition of J enhances pairing tendencies. We analyze quantitatively the signatures of pairing in the magnetic excitation spectra. We found that the superconducting pair-correlation strength,more » that can be estimated independently from ground state properties, is closely correlated with the integrated low-energy magnetic spectral weight in the vicinity of (π,π). In this wave-vector region, robust spin incommensurate features develop with increasing doping. The branch of the spectrum with rung direction wave vector k rung=0 does not change substantially with doping where pairing dominates and thus plays a minor role. As a result, we discuss the implications of our results for neutron scattering experiments, where the spin excitation dynamics of hole-doped quasi-one-dimensional magnetic materials can be measured and also address implications for recent resonant inelastic x-ray scattering experiments.« less

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders [Signatures of pairing in the magnetic excitation spectrum of strongly correlated ladders

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

Nocera, Alberto; Patel, Niravkumar D.; Dagotto, Elbio R.

Magnetic interactions are widely believed to play a crucial role in the microscopic mechanism leading to high critical temperature superconductivity. It is therefore important to study the signatures of pairing in the magnetic excitation spectrum of simple models known to show unconventional superconducting tendencies. Using the density matrix renormalization group technique, we calculate the dynamical spin structure factor S(k,ω) of a generalized t–U–J Hubbard model away from half filling in a two-leg ladder geometry. The addition of J enhances pairing tendencies. We analyze quantitatively the signatures of pairing in the magnetic excitation spectra. We found that the superconducting pair-correlation strength,more » that can be estimated independently from ground state properties, is closely correlated with the integrated low-energy magnetic spectral weight in the vicinity of (π,π). In this wave-vector region, robust spin incommensurate features develop with increasing doping. The branch of the spectrum with rung direction wave vector k rung=0 does not change substantially with doping where pairing dominates and thus plays a minor role. As a result, we discuss the implications of our results for neutron scattering experiments, where the spin excitation dynamics of hole-doped quasi-one-dimensional magnetic materials can be measured and also address implications for recent resonant inelastic x-ray scattering experiments.« less

Loss of G-A base pairs is insufficient for achieving a large opening of U4 snRNA K-turn motif.

PubMed

Cojocaru, Vlad; Klement, Reinhard; Jovin, Thomas M

2005-01-01

Upon binding to the 15.5K protein, two tandem-sheared G-A base pairs are formed in the internal loop of the kink-turn motif of U4 snRNA (Kt-U4). We have reported that the folding of Kt-U4 is assisted by protein binding. Unstable interactions that contribute to a large opening of the free RNA ('k-e motion') were identified using locally enhanced sampling molecular dynamics simulations, results that agree with experiments. A detailed analysis of the simulations reveals that the k-e motion in Kt-U4 is triggered both by loss of G-A base pairs in the internal loop and backbone flexibility in the stems. Essential dynamics show that the loss of G-A base pairs is correlated along the first mode but anti-correlated along the third mode with the k-e motion. Moreover, when enhanced sampling was confined to the internal loop, the RNA adopted an alternative conformation characterized by a sharper kink, opening of G-A base pairs and modified stacking interactions. Thus, loss of G-A base pairs is insufficient for achieving a large opening of the free RNA. These findings, supported by previously published RNA structure probing experiments, suggest that G-A base pair formation occurs upon protein binding, thereby stabilizing a selective orientation of the stems.

Structural analysis of oligomeric and protofibrillar Aβ amyloid pair structures considering F20L mutation effects using molecular dynamics simulations.

PubMed

Lee, Myeongsang; Chang, Hyun Joon; Baek, Inchul; Na, Sungsoo

2017-04-01

Aβ amyloid proteins are involved in neuro-degenerative diseases such as Alzheimer's, Parkinson's, and so forth. Because of its structurally stable feature under physiological conditions, Aβ amyloid protein disrupts the normal cell function. Because of these concerns, understanding the structural feature of Aβ amyloid protein in detail is crucial. There have been some efforts on lowering the structural stabilities of Aβ amyloid fibrils by decreasing the aromatic residues characteristic and hydrophobic effect. Yet, there is a lack of understanding of Aβ amyloid pair structures considering those effects. In this study, we provide the structural characteristics of wildtype (WT) and phenylalanine residue mutation to leucine (F20L) Aβ amyloid pair structures using molecular dynamics simulation in detail. We also considered the polymorphic feature of F20L and WT Aβ pair amyloids based on the facing β-strand directions between the amyloid pairs. As a result, we were able to observe the varying effects of mutation, polymorphism, and protofibril lengths on the structural stability of pair amyloids. Furthermore, we have also found that opposite structural stability exists on a certain polymorphic Aβ pair amyloids depending on its oligomeric or protofibrillar state, which can be helpful for understanding the amyloid growth mechanism via repetitive fragmentation and elongation mechanism. Proteins 2017; 85:580-592. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

The induced electric field due to a current transient

NASA Astrophysics Data System (ADS)

Beck, Y.; Braunstein, A.; Frankental, S.

2007-05-01

Calculations and measurements of the electric fields, induced by a lightning strike, are important for understanding the phenomenon and developing effective protection systems. In this paper, a novel approach to the calculation of the electric fields due to lightning strikes, using a relativistic approach, is presented. This approach is based on a known current wave-pair model, representing the lightning current wave. The model presented is one that describes the lightning current wave, either at the first stage of the descending charge wave from the cloud or at the later stage of the return stroke. The electric fields computed are cylindrically symmetric. A simplified method for the calculation of the electric field is achieved by using special relativity theory and relativistic considerations. The proposed approach, described in this paper, is based on simple expressions (by applying Coulomb's law) compared with much more complicated partial differential equations based on Maxwell's equations. A straight forward method of calculating the electric field due to a lightning strike, modelled as a negative-positive (NP) wave-pair, is determined by using the special relativity theory in order to calculate the 'velocity field' and relativistic concepts for calculating the 'acceleration field'. These fields are the basic elements required for calculating the total field resulting from the current wave-pair model. Moreover, a modified simpler method using sub models is represented. The sub-models are filaments of either static charges or charges at constant velocity only. Combining these simple sub-models yields the total wave-pair model. The results fully agree with that obtained by solving Maxwell's equations for the discussed problem.