Forty-photon-per-pulse spectral phase retrieval by shaper-assisted modified interferometric field autocorrelation.

PubMed

Hsu, Chen-Shao; Chiang, Hsin-Chien; Chuang, Hsiu-Po; Huang, Chen-Bin; Yang, Shang-Da

2011-07-15

We retrieve the spectral phase of 400 fs pulses at 1560 nm with 5.2 aJ coupled pulse energy (40 photons) by the modified interferometric field autocorrelation method, using a pulse shaper and a 5 cm long periodically poled lithium niobate waveguide. The carrier-envelope phase control of the shaper can reduce the fringe density of the interferometric trace and permits longer lock-in time constants, achieving a sensitivity of 2.7×10(-9) mW(2) (40 times better than the previous record for self-referenced nonlinear pulse measurement). The high stability of the pulse shaper allows for accurate and reproducible measurements of complicated spectral phases. © 2011 Optical Society of America

Dynamics of Entangled Polymers: Role of Attractive Interactions

NASA Astrophysics Data System (ADS)

Grest, Gary S.; Koski, Jason

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. Numerical simulations of highly coarse grained models are often used to follow chain mobility from the intermediate Rouse and reptation regimes to the late time diffusive regime. In these models, purely repulsive interactions between monomers are typically used because it is less computationally expensive than including attractive interactions. The effect of including the attractive interaction on the local and macroscopic properties of entangled polymer melts is explored over a wide temperature range using large scale molecular dynamics simulations. Attractive interactions are shown to have little effect on the local packing for all temperatures T and chain mobility for T higher than about twice the glass transition Tg. For lower T, the attractive interactions play a significant role, reducing the chain mobility compared to the repulsive case. As T approaches Tg breakdown of time-temperature superposition for the stress autocorrelation function is observed. Sandia National Labs is a multiprogram laboratory managed and operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Dept of Energy under Contract No. DEAC04-94AL85000.

Analysis of intermediate period correlations of coda from deep earthquakes

NASA Astrophysics Data System (ADS)

Poli, Piero; Campillo, Michel; de Hoop, Maarten

2017-11-01

We aim at assessing quantitatively the nature of the signals that appear in coda wave correlations at periods >20 s. These signals contain transient constituents with arrival times corresponding to deep seismic phases. These (body-wave) constituents can be used for imaging. To evaluate this approach, we calculate the autocorrelations of the vertical component seismograms for the Mw 8.4 sea of Okhotsk earthquake at 400 stations in the Eastern US, using data from 1 h before to 50 h after the earthquake. By using array analysis and modes identification, we discover the dominant role played by high quality factor normal modes in the emergence of strong coherent phases as ScS-like, and P'P'df-like. We then make use of geometrical quantization to derive the constituent rays associated with particular modes, and gain insights about the ballistic reverberation of the rays that contributes to the emergence of body waves. Our study indicates that the signals measured in the spatially averaged autocorrelations have a physical significance, but a direct interpretation of ScS-like and P'P'df-like is not trivial. Indeed, even a single simple measurement of long period late coda in a limited period band could provide valuable information on the deep structure by using the temporal information of its autocorrelation, a procedure that could be also useful for planetary exploration.

Gas turbine sealing apparatus

DOEpatents

Wiebe, David J; Wessell, Brian J; Ebert, Todd; Beeck, Alexander; Liang, George; Marussich, Walter H

2013-02-19

A gas turbine includes forward and aft rows of rotatable blades, a row of stationary vanes between the forward and aft rows of rotatable blades, an annular intermediate disc, and a seal housing apparatus. The forward and aft rows of rotatable blades are coupled to respective first and second portions of a disc/rotor assembly. The annular intermediate disc is coupled to the disc/rotor assembly so as to be rotatable with the disc/rotor assembly during operation of the gas turbine. The annular intermediate disc includes a forward side coupled to the first portion of the disc/rotor assembly and an aft side coupled to the second portion of the disc/rotor assembly. The seal housing apparatus is coupled to the annular intermediate disc so as to be rotatable with the annular intermediate disc and the disc/rotor assembly during operation of the gas turbine.

Multiscale molecular dynamics/hydrodynamics implementation of two dimensional "Mercedes Benz" water model

NASA Astrophysics Data System (ADS)

Scukins, A.; Nerukh, D.; Pavlov, E.; Karabasov, S.; Markesteijn, A.

2015-09-01

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed.

A reanalysis of "Two types of asynchronous activity in networks of excitatory and inhibitory spiking neurons".

PubMed

Engelken, Rainer; Farkhooi, Farzad; Hansel, David; van Vreeswijk, Carl; Wolf, Fred

2016-01-01

Neuronal activity in the central nervous system varies strongly in time and across neuronal populations. It is a longstanding proposal that such fluctuations generically arise from chaotic network dynamics. Various theoretical studies predict that the rich dynamics of rate models operating in the chaotic regime can subserve circuit computation and learning. Neurons in the brain, however, communicate via spikes and it is a theoretical challenge to obtain similar rate fluctuations in networks of spiking neuron models. A recent study investigated spiking balanced networks of leaky integrate and fire (LIF) neurons and compared their dynamics to a matched rate network with identical topology, where single unit input-output functions were chosen from isolated LIF neurons receiving Gaussian white noise input. A mathematical analogy between the chaotic instability in networks of rate units and the spiking network dynamics was proposed. Here we revisit the behavior of the spiking LIF networks and these matched rate networks. We find expected hallmarks of a chaotic instability in the rate network: For supercritical coupling strength near the transition point, the autocorrelation time diverges. For subcritical coupling strengths, we observe critical slowing down in response to small external perturbations. In the spiking network, we found in contrast that the timescale of the autocorrelations is insensitive to the coupling strength and that rate deviations resulting from small input perturbations rapidly decay. The decay speed even accelerates for increasing coupling strength. In conclusion, our reanalysis demonstrates fundamental differences between the behavior of pulse-coupled spiking LIF networks and rate networks with matched topology and input-output function. In particular there is no indication of a corresponding chaotic instability in the spiking network.

Efficient near-field wireless energy transfer using adiabatic system variations

DOEpatents

Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.; Soljacic, Marin

2013-01-29

Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.

Efficient near-field wireless energy transfer using adiabatic system variations

DOEpatents

Hamam, Rafif E; Karalis, Aristeidis; Joannopoulos, John D; Soljacic, Marin

2014-09-16

Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.

Statistical analysis of simulated global soil moisture and its memory in an ensemble of CMIP5 general circulation models

NASA Astrophysics Data System (ADS)

Wiß, Felix; Stacke, Tobias; Hagemann, Stefan

2014-05-01

Soil moisture and its memory can have a strong impact on near surface temperature and precipitation and have the potential to promote severe heat waves, dry spells and floods. To analyze how soil moisture is simulated in recent general circulation models (GCMs), soil moisture data from a 23 model ensemble of Atmospheric Model Intercomparison Project (AMIP) type simulations from the Coupled Model Intercomparison Project Phase 5 (CMIP5) are examined for the period 1979 to 2008 with regard to parameterization and statistical characteristics. With respect to soil moisture processes, the models vary in their maximum soil and root depth, the number of soil layers, the water-holding capacity, and the ability to simulate freezing which all together leads to very different soil moisture characteristics. Differences in the water-holding capacity are resulting in deviations in the global median soil moisture of more than one order of magnitude between the models. In contrast, the variance shows similar absolute values when comparing the models to each other. Thus, the input and output rates by precipitation and evapotranspiration, which are computed by the atmospheric component of the models, have to be in the same range. Most models simulate great variances in the monsoon areas of the tropics and north western U.S., intermediate variances in Europe and eastern U.S., and low variances in the Sahara, continental Asia, and central and western Australia. In general, the variance decreases with latitude over the high northern latitudes. As soil moisture trends in the models were found to be negligible, the soil moisture anomalies were calculated by subtracting the 30 year monthly climatology from the data. The length of the memory is determined from the soil moisture anomalies by calculating the first insignificant autocorrelation for ascending monthly lags (insignificant autocorrelation folding time). The models show a great spread of autocorrelation length from a few months in the tropics, north western Canada, eastern U.S. and northern Europe up to few years in the Sahara, the Arabian Peninsula, continental Eurasia and central U.S. Some models simulate very long memory all over the globe. This behavior is associated with differences between the models in the maximum root and soil depth. Models with shallow roots and deep soils exhibit longer memories than models with similar soil and root depths. Further analysis will be conducted to clearly divide models into groups based on their inter-model spatial correlation of simulated soil moisture characteristics.

Old document image segmentation using the autocorrelation function and multiresolution analysis

NASA Astrophysics Data System (ADS)

Mehri, Maroua; Gomez-Krämer, Petra; Héroux, Pierre; Mullot, Rémy

2013-01-01

Recent progress in the digitization of heterogeneous collections of ancient documents has rekindled new challenges in information retrieval in digital libraries and document layout analysis. Therefore, in order to control the quality of historical document image digitization and to meet the need of a characterization of their content using intermediate level metadata (between image and document structure), we propose a fast automatic layout segmentation of old document images based on five descriptors. Those descriptors, based on the autocorrelation function, are obtained by multiresolution analysis and used afterwards in a specific clustering method. The method proposed in this article has the advantage that it is performed without any hypothesis on the document structure, either about the document model (physical structure), or the typographical parameters (logical structure). It is also parameter-free since it automatically adapts to the image content. In this paper, firstly, we detail our proposal to characterize the content of old documents by extracting the autocorrelation features in the different areas of a page and at several resolutions. Then, we show that is possible to automatically find the homogeneous regions defined by similar indices of autocorrelation without knowledge about the number of clusters using adapted hierarchical ascendant classification and consensus clustering approaches. To assess our method, we apply our algorithm on 316 old document images, which encompass six centuries (1200-1900) of French history, in order to demonstrate the performance of our proposal in terms of segmentation and characterization of heterogeneous corpus content. Moreover, we define a new evaluation metric, the homogeneity measure, which aims at evaluating the segmentation and characterization accuracy of our methodology. We find a 85% of mean homogeneity accuracy. Those results help to represent a document by a hierarchy of layout structure and content, and to define one or more signatures for each page, on the basis of a hierarchical representation of homogeneous blocks and their topology.

Efficient near-field wireless energy transfer using adiabatic system variations

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

Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.

Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from themore » first resonator structure to the second resonator structure through the intermediate resonator structure.« less

Experimental measurement of self-diffusion in a strongly coupled plasma

DOE PAGES

Strickler, Trevor S.; Langin, Thomas K.; McQuillen, Paul; ...

2016-05-17

Here, we present a study of the collisional relaxation of ion velocities in a strongly coupled, ultracold neutral plasma on short time scales compared to the inverse collision rate. The measured average velocity of a tagged population of ions is shown to be equivalent to the ion-velocity autocorrelation function. We thus gain access to fundamental aspects of the single-particle dynamics in strongly coupled plasmas and to the ion self-diffusion constant under conditions where experimental measurements have been lacking. Nonexponential decay towards equilibrium of the average velocity heralds non-Markovian dynamics that are not predicted by traditional descriptions of weakly coupled plasmas.more » This demonstrates the utility of ultracold neutral plasmas for studying the effects of strong coupling on collisional processes, which is of interest for dense laboratory and astrophysical plasmas.« less

Fiber-coupled pillar array as a highly pure and stable single-photon source

NASA Astrophysics Data System (ADS)

Odashima, S.; Sasakura, H.; Nakajima, H.; Kumano, H.

2017-12-01

A highly pure and stable single-photon source is prepared that comprises a well-designed pillar array, in which each pillar contains only a few InAs quantum dots. A nano-pillar in this array is in direct contact with a fiber end surface and cooled in a liquid-He bath. Auto-correlation measurements show that this source provides an average g(2)(0) value of 0.0174 in the measured excitation-power range. This photon source and fiber coupling are quite rigid against external disturbances such as cooling-heating cycles and vibration, with long-term stability.

Effect of interjunction coupling on superconducting current and charge correlations in intrinsic Josephson junctions

NASA Astrophysics Data System (ADS)

Shukrinov, Yu. M.; Hamdipour, M.; Kolahchi, M. R.

2009-07-01

Charge formations on superconducting layers and creation of the longitudinal plasma wave in the stack of intrinsic Josephson junctions change crucially the superconducting current through the stack. Investigation of the correlations of superconducting currents in neighboring Josephson junctions and the charge correlations in neighboring superconducting layers allows us to predict the additional features in the current-voltage characteristics. The charge autocorrelation functions clearly demonstrate the difference between harmonic and chaotic behavior in the breakpoint region. Use of the correlation functions gives us a powerful method for the analysis of the current-voltage characteristics of coupled Josephson junctions.

Characterizing groundwater quality ranks for drinking purposes in Sylhet district, Bangladesh, using entropy method, spatial autocorrelation index, and geostatistics.

PubMed

Islam, Abu Reza Md Towfiqul; Ahmed, Nasir; Bodrud-Doza, Md; Chu, Ronghao

2017-12-01

Drinking water is susceptible to the poor quality of contaminated water affecting the health of humans. Thus, it is an essential study to investigate factors affecting groundwater quality and its suitability for drinking uses. In this paper, the entropy theory, multivariate statistics, spatial autocorrelation index, and geostatistics are applied to characterize groundwater quality and its spatial variability in the Sylhet district of Bangladesh. A total of 91samples have been collected from wells (e.g., shallow, intermediate, and deep tube wells at 15-300-m depth) from the study area. The results show that NO 3 - , then SO 4 2- , and As are the most contributed parameters influencing the groundwater quality according to the entropy theory. The principal component analysis (PCA) and correlation coefficient also confirm the results of the entropy theory. However, Na + has the highest spatial autocorrelation and the most entropy, thus affecting the groundwater quality. Based on the entropy-weighted water quality index (EWQI) and groundwater quality index (GWQI) classifications, it is observed that 60.45 and 53.86% of water samples are classified as having an excellent to good qualities, while the remaining samples vary from medium to extremely poor quality domains for drinking purposes. Furthermore, the EWQI classification provides the more reasonable results than GWQIs due to its simplicity, accuracy, and ignoring of artificial weight. A Gaussian semivariogram model has been chosen to the best fit model, and groundwater quality indices have a weak spatial dependence, suggesting that both geogenic and anthropogenic factors play a pivotal role in spatial heterogeneity of groundwater quality oscillations.

Boundary versus bulk behavior of time-dependent correlation functions in one-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Eliëns, I. S.; Ramos, F. B.; Xavier, J. C.; Pereira, R. G.

2016-05-01

We study the influence of reflective boundaries on time-dependent responses of one-dimensional quantum fluids at zero temperature beyond the low-energy approximation. Our analysis is based on an extension of effective mobile impurity models for nonlinear Luttinger liquids to the case of open boundary conditions. For integrable models, we show that boundary autocorrelations oscillate as a function of time with the same frequency as the corresponding bulk autocorrelations. This frequency can be identified as the band edge of elementary excitations. The amplitude of the oscillations decays as a power law with distinct exponents at the boundary and in the bulk, but boundary and bulk exponents are determined by the same coupling constant in the mobile impurity model. For nonintegrable models, we argue that the power-law decay of the oscillations is generic for autocorrelations in the bulk, but turns into an exponential decay at the boundary. Moreover, there is in general a nonuniversal shift of the boundary frequency in comparison with the band edge of bulk excitations. The predictions of our effective field theory are compared with numerical results obtained by time-dependent density matrix renormalization group (tDMRG) for both integrable and nonintegrable critical spin-S chains with S =1 /2 , 1, and 3 /2 .

Dispersal leads to spatial autocorrelation in species distributions: A simulation model

USGS Publications Warehouse

Bahn, V.; Krohn, W.B.; O'Connor, R.J.

2008-01-01

Compared to population growth regulated by local conditions, dispersal has been underappreciated as a central process shaping the spatial distribution of populations. This paper asks: (a) which conditions increase the importance of dispersers relative to local recruits in determining population sizes? and (b) how does dispersal influence the spatial distribution patterns of abundances among connected populations? We approached these questions with a simulation model of populations on a coupled lattice with cells of continuously varying habitat quality expressed as carrying capacities. Each cell contained a population with the basic dynamics of density-regulated growth, and was connected to other populations by immigration and emigration. The degree to which dispersal influenced the distribution of population sizes depended most strongly on the absolute amount of dispersal, and then on the potential population growth rate. Dispersal decaying in intensity with distance left close neighbours more alike in population size than distant populations, leading to an increase in spatial autocorrelation. The spatial distribution of species with low potential growth rates is more dependent on dispersal than that of species with high growth rates; therefore, distribution modelling for species with low growth rates requires particular attention to autocorrelation, and conservation management of these species requires attention to factors curtailing dispersal, such as fragmentation and dispersal barriers. ?? 2007 Elsevier B.V. All rights reserved.

Diffusion in shear flow

NASA Astrophysics Data System (ADS)

Dufty, J. W.

1984-09-01

Diffusion of a tagged particle in a fluid with uniform shear flow is described. The continuity equation for the probability density describing the position of the tagged particle is considered. The diffusion tensor is identified by expanding the irreversible part of the probability current to first order in the gradient of the probability density, but with no restriction on the shear rate. The tensor is expressed as the time integral of a nonequilibrium autocorrelation function for the velocity of the tagged particle in its local fluid rest frame, generalizing the Green-Kubo expression to the nonequilibrium state. The tensor is evaluated from results obtained previously for the velocity autocorrelation function that are exact for Maxwell molecules in the Boltzmann limit. The effects of viscous heating are included and the dependence on frequency and shear rate is displayed explicitly. The mode-coupling contributions to the frequency and shear-rate dependent diffusion tensor are calculated.

Arctic sea ice trends, variability and implications for seasonal ice forecasting

PubMed Central

Serreze, Mark C.; Stroeve, Julienne

2015-01-01

September Arctic sea ice extent over the period of satellite observations has a strong downward trend, accompanied by pronounced interannual variability with a detrended 1 year lag autocorrelation of essentially zero. We argue that through a combination of thinning and associated processes related to a warming climate (a stronger albedo feedback, a longer melt season, the lack of especially cold winters) the downward trend itself is steepening. The lack of autocorrelation manifests both the inherent large variability in summer atmospheric circulation patterns and that oceanic heat loss in winter acts as a negative (stabilizing) feedback, albeit insufficient to counter the steepening trend. These findings have implications for seasonal ice forecasting. In particular, while advances in observing sea ice thickness and assimilating thickness into coupled forecast systems have improved forecast skill, there remains an inherent limit to predictability owing to the largely chaotic nature of atmospheric variability. PMID:26032315

Automatic treatment of the variance estimation bias in TRIPOLI-4 criticality calculations

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

Dumonteil, E.; Malvagi, F.

2012-07-01

The central limit (CLT) theorem States conditions under which the mean of a sufficiently large number of independent random variables, each with finite mean and variance, will be approximately normally distributed. The use of Monte Carlo transport codes, such as Tripoli4, relies on those conditions. While these are verified in protection applications (the cycles provide independent measurements of fluxes and related quantities), the hypothesis of independent estimates/cycles is broken in criticality mode. Indeed the power iteration technique used in this mode couples a generation to its progeny. Often, after what is called 'source convergence' this coupling almost disappears (the solutionmore » is closed to equilibrium) but for loosely coupled systems, such as for PWR or large nuclear cores, the equilibrium is never found, or at least may take time to reach, and the variance estimation such as allowed by the CLT is under-evaluated. In this paper we first propose, by the mean of two different methods, to evaluate the typical correlation length, as measured in cycles number, and then use this information to diagnose correlation problems and to provide an improved variance estimation. Those two methods are based on Fourier spectral decomposition and on the lag k autocorrelation calculation. A theoretical modeling of the autocorrelation function, based on Gauss-Markov stochastic processes, will also be presented. Tests will be performed with Tripoli4 on a PWR pin cell. (authors)« less

A Comparison of Potential IM-CW Lidar Modulation Techniques for ASCENDS CO2 Column Measurements From Space

NASA Technical Reports Server (NTRS)

Campbell, Joel F.; Lin, Bing; Nehrir, Amin R.; Harrison, F. Wallace; Obland, Michael D.; Ismail, Syed

2014-01-01

Global atmospheric carbon dioxide (CO2) measurements through the Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) Decadal Survey recommended space mission are critical for improving our understanding of CO2 sources and sinks. IM-CW (Intensity Modulated Continuous Wave) lidar techniques are investigated as a means of facilitating CO2 measurements from space to meet the ASCENDS science requirements. In previous laboratory and flight experiments we have successfully used linear swept frequency modulation to discriminate surface lidar returns from intermediate aerosol and cloud contamination. Furthermore, high accuracy and precision ranging to the surface as well as to the top of intermediate clouds, which is a requirement for the inversion of the CO2 column-mixing ratio from the instrument optical depth measurements, has been demonstrated with the linear swept frequency modulation technique. We are concurrently investigating advanced techniques to help improve the auto-correlation properties of the transmitted waveform implemented through physical hardware to make cloud rejection more robust in special restricted scenarios. Several different carrier based modulation techniques are compared including orthogonal linear swept, orthogonal non-linear swept, and Binary Phase Shift Keying (BPSK). Techniques are investigated that reduce or eliminate sidelobes. These techniques have excellent auto-correlation properties while possessing a finite bandwidth (by way of a new cyclic digital filter), which will reduce bias error in the presence of multiple scatterers. Our analyses show that the studied modulation techniques can increase the accuracy of CO2 column measurements from space. A comparison of various properties such as signal to noise ratio (SNR) and time-bandwidth product are discussed.

nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.

PubMed

Róg, T; Murzyn, K; Hinsen, K; Kneller, G R

2003-04-15

We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques. The quantities that can be calculated by nMoldyn are the mean-square displacement, the velocity autocorrelation function as well as its Fourier transform (the density of states) and its memory function, the angular velocity autocorrelation function and its Fourier transform, the reorientational correlation function, and several functions specific to neutron scattering: the coherent and incoherent intermediate scattering functions with their Fourier transforms, the memory function of the coherent scattering function, and the elastic incoherent structure factor. The possibility to compute memory function is a new and powerful feature that allows to relate simulation results to theoretical studies. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 657-667, 2003

Method and apparatus for varying accelerator beam output energy

DOEpatents

Young, Lloyd M.

1998-01-01

A coupled cavity accelerator (CCA) accelerates a charged particle beam with rf energy from a rf source. An input accelerating cavity receives the charged particle beam and an output accelerating cavity outputs the charged particle beam at an increased energy. Intermediate accelerating cavities connect the input and the output accelerating cavities to accelerate the charged particle beam. A plurality of tunable coupling cavities are arranged so that each one of the tunable coupling cavities respectively connect an adjacent pair of the input, output, and intermediate accelerating cavities to transfer the rf energy along the accelerating cavities. An output tunable coupling cavity can be detuned to variably change the phase of the rf energy reflected from the output coupling cavity so that regions of the accelerator can be selectively turned off when one of the intermediate tunable coupling cavities is also detuned.

Bayesian Estimates of Autocorrelations in Single-Case Designs

ERIC Educational Resources Information Center

Shadish, William R.; Rindskopf, David M.; Hedges, Larry V.; Sullivan, Kristynn J.

2012-01-01

Researchers in the single-case design tradition have debated the size and importance of the observed autocorrelations in those designs. All of the past estimates of the autocorrelation in that literature have taken the observed autocorrelation estimates as the data to be used in the debate. However, estimates of the autocorrelation are subject to…

Self-diffusion and conductivity in an ultracold strongly coupled plasma: Calculation by the method of molecular dynamics

NASA Astrophysics Data System (ADS)

Zelener, B. B.; Zelener, B. V.; Manykin, E. A.; Bronin, S. Ya; Bobrov, A. A.; Khikhlukha, D. R.

2018-01-01

We present results of calculations by the method of molecular dynamics of self-diffusion and conductivity of electron and ion components of ultracold plasma in a comparison with available theoretical and experimental data. For the ion self-diffusion coefficient, good agreement was obtained with experiments on ultracold plasma. The results of the calculation of self-diffusion also agree well with other calculations performed for the same values of the coupling parameter, but at high temperatures. The difference in the results of the conductivity calculations on the basis of the current autocorrelation function and on the basis of the diffusion coefficient is discussed.

Coherence resonance in low-density jets

NASA Astrophysics Data System (ADS)

Zhu, Yuanhang; Gupta, Vikrant; Li, Larry K. B.

2017-11-01

Coherence resonance is a phenomenon in which the response of a stable nonlinear system to noise exhibits a peak in coherence at an intermediate noise amplitude. We report the first experimental evidence of coherence resonance in a purely hydrodynamic system, a low-density jet whose variants can be found in many natural and engineering systems. This evidence comprises four parts: (i) the jet's response amplitude increases as the Reynolds number approaches the instability boundary under a constant noise amplitude; (ii) as the noise amplitude increases, the amplitude distribution of the jet response first becomes unimodal, then bimodal, and finally unimodal again; (iii) a distinct peak emerges in the coherence factor at an intermediate noise amplitude; and (iv) for a subcritical Hopf bifurcation, the decay rate of the autocorrelation function exhibits a maximum at an intermediate noise amplitude, but for a supercritical Hopf bifurcation, the decay rate decreases monotonically with increasing noise amplitude. It is clear that coherence resonance can provide valuable information about a system's nonlinearity even in the unconditionally stable regime, opening up new possibilities for its use in system identification and flow control. This work was supported by the Research Grants Council of Hong Kong (Project No. 16235716 and 26202815).

Effects of stressor characteristics on early warning signs of critical transitions and "critical coupling" in complex dynamical systems.

PubMed

Blume, Steffen O P; Sansavini, Giovanni

2017-12-01

Complex dynamical systems face abrupt transitions into unstable and catastrophic regimes. These critical transitions are triggered by gradual modifications in stressors, which push the dynamical system towards unstable regimes. Bifurcation analysis can characterize such critical thresholds, beyond which systems become unstable. Moreover, the stochasticity of the external stressors causes small-scale fluctuations in the system response. In some systems, the decomposition of these signal fluctuations into precursor signals can reveal early warning signs prior to the critical transition. Here, we present a dynamical analysis of a power system subjected to an increasing load level and small-scale stochastic load perturbations. We show that the auto- and cross-correlations of bus voltage magnitudes increase, leading up to a Hopf bifurcation point, and further grow until the system collapses. This evidences a gradual transition into a state of "critical coupling," which is complementary to the established concept of "critical slowing down." Furthermore, we analyze the effects of the type of load perturbation and load characteristics on early warning signs and find that gradient changes in the autocorrelation provide early warning signs of the imminent critical transition under white-noise but not for auto-correlated load perturbations. Furthermore, the cross-correlation between all voltage magnitude pairs generally increases prior to and beyond the Hopf bifurcation point, indicating "critical coupling," but cannot provide early warning indications. Finally, we show that the established early warning indicators are oblivious to limit-induced bifurcations and, in the case of the power system model considered here, only react to an approaching Hopf bifurcation.

Tunable in-line fiber optic comb filter using a side-polished single-mode fiber coupler with LiNbO 3 overlay and intermediate coupling layer

NASA Astrophysics Data System (ADS)

Sohn, Kyung-Rak; Song, Jae-Won

2002-03-01

Using a side-polished single-mode fiber covered with a polished LiNbO 3 overlay and an intermediate coupling layer, tunable fiber-optic comb filters are demonstrated. The device behaviors based on the modal properties of the fiber and the planar LiNbO 3 waveguide are analyzed by two dimensional beam propagation methods (2-D BPM) and discussed the role of an intermediate coupling layer in terms of coupling efficiency. We also show that the thermo-optic effects of this layer can be utilized to tune the comb filter. When the polished x-cut LiNbO 3 with 200 μm thickness is used as a multimode overlay waveguide, the comb output spectra with free spectral range of 4 nm are measured in 1550 nm wavelength range. The tuning rate as a function of the refractive index of an intermediate coupling layer, Δλ/ Δnb, is about -0.129 nm/-0.001. The experimental results are in good agreement with the calculated results.

Surface-confined Ullmann coupling of thiophene substituted porphyrins

NASA Astrophysics Data System (ADS)

Beggan, J. P.; Boyle, N. M.; Pryce, M. T.; Cafolla, A. A.

2015-09-01

The covalent coupling of (5,10,15,20-tetrabromothien-2-ylporphyrinato)zinc(II) (TBrThP) molecules on the Ag(111) surface has been investigated under ultra-high-vacuum conditions, using scanning tunnelling microscopy and x-ray photoelectron spectroscopy. The findings provide atomic-level insight into surface-confined Ullmann coupling of thiophene substituted porphyrins, analyzing the progression of organometallic intermediate to final coupled state. Adsorption of the TBrThP molecules on the Ag(111) surface at room temperature is found to result in the reductive dehalogenation of the bromothienyl substituents and the subsequent formation of single strand and crosslinked coordination networks. The coordinated substrate atoms bridge the proximal thienyl groups of the organometallic intermediate, while the cleaved bromine atoms are bound on the adjacent Ag(111) surface. The intermediate complex displays a thermal lability at ˜423 K that results in the dissociation of the proximal thienyl groups with the concomitant loss of the surface bound bromine. At the thermally induced dissociation of the intermediate complex the resultant thienylporphyrin derivatives covalently couple, leading to the formation of a polymeric network of thiophene linked and meso-meso fused porphyrins.

Segmented SiGe-PbTe couples

NASA Technical Reports Server (NTRS)

Eggers, P. E.; Mueller, J. J.

1969-01-01

New design of segmented couples incorporates an intermediate junction contacted by pressure, and eliminates transition members that bond materials differing in thermal expansion. Development of a reproducible and reliable intermediate junction between PbTe and SiGe will be applicable to direct conversion of energy.

High-Responsivity Graphene-Boron Nitride Photodetector and Autocorrelator in a Silicon Photonic Integrated Circuit.

PubMed

Shiue, Ren-Jye; Gao, Yuanda; Wang, Yifei; Peng, Cheng; Robertson, Alexander D; Efetov, Dmitri K; Assefa, Solomon; Koppens, Frank H L; Hone, James; Englund, Dirk

2015-11-11

Graphene and other two-dimensional (2D) materials have emerged as promising materials for broadband and ultrafast photodetection and optical modulation. These optoelectronic capabilities can augment complementary metal-oxide-semiconductor (CMOS) devices for high-speed and low-power optical interconnects. Here, we demonstrate an on-chip ultrafast photodetector based on a two-dimensional heterostructure consisting of high-quality graphene encapsulated in hexagonal boron nitride. Coupled to the optical mode of a silicon waveguide, this 2D heterostructure-based photodetector exhibits a maximum responsivity of 0.36 A/W and high-speed operation with a 3 dB cutoff at 42 GHz. From photocurrent measurements as a function of the top-gate and source-drain voltages, we conclude that the photoresponse is consistent with hot electron mediated effects. At moderate peak powers above 50 mW, we observe a saturating photocurrent consistent with the mechanisms of electron-phonon supercollision cooling. This nonlinear photoresponse enables optical on-chip autocorrelation measurements with picosecond-scale timing resolution and exceptionally low peak powers.

Arctic sea ice trends, variability and implications for seasonal ice forecasting.

PubMed

Serreze, Mark C; Stroeve, Julienne

2015-07-13

September Arctic sea ice extent over the period of satellite observations has a strong downward trend, accompanied by pronounced interannual variability with a detrended 1 year lag autocorrelation of essentially zero. We argue that through a combination of thinning and associated processes related to a warming climate (a stronger albedo feedback, a longer melt season, the lack of especially cold winters) the downward trend itself is steepening. The lack of autocorrelation manifests both the inherent large variability in summer atmospheric circulation patterns and that oceanic heat loss in winter acts as a negative (stabilizing) feedback, albeit insufficient to counter the steepening trend. These findings have implications for seasonal ice forecasting. In particular, while advances in observing sea ice thickness and assimilating thickness into coupled forecast systems have improved forecast skill, there remains an inherent limit to predictability owing to the largely chaotic nature of atmospheric variability. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

The acquired immunodeficiency syndrome in the State of Rio de Janeiro, Brazil: a spatio-temporal analysis of cases reported in the period 2001-2010.

PubMed

Alves, André T J; Nobre, Flávio F

2014-05-01

Despite increased funding for research on the human immunodeficiency virus (HIV) and the acquired immunodeficiency syndrome (AIDS), neither vaccine nor cure is yet in sight. Surveillance and prevention are essential for disease intervention, and it is recognised that spatio-temporal analysis of AIDS cases can assist the decision-making process for control of the disease. This study investigated the dynamic, spatial distribution of notified AIDS cases in the State of Rio de Janeiro, Brazil, between 2001 and 2010, based on the annual incidence in each municipality. Sequential choropleth maps were developed and used to analyse the incidence distribution and Moran's I spatial autocorrelation statistics was applied for characterisation of the spatio-temporal distribution pattern. A significant, positive spatial autocorrelation of AIDS incidence was observed indicating that municipalities with high incidence are likely to be close to other municipalities with similarly high incidence and, conversely, municipalities with low incidence are likely to be surrounded by municipalities with low incidence. Two clusters were identified; one hotspot related to the State Capital and the other with low to intermediate AIDS incidence comprising municipalities in the north-eastern region of the State of Rio de Janeiro.

Quantitation of ten 30S ribosomal assembly intermediates using fluorescence triple correlation spectroscopy

PubMed Central

Ridgeway, William K.; Millar, David P.; Williamson, James R.

2012-01-01

The self-assembly of bacterial 30S ribosomes involves a large number of RNA folding and RNA-protein binding steps. The sequence of steps determines the overall assembly mechanism and the structure of the mechanism has ramifications for the robustness of biogenesis and resilience against kinetic traps. Thermodynamic interdependencies of protein binding inferred from omission-reconstitution experiments are thought to preclude certain assembly pathways and thus enforce ordered assembly, but this concept is at odds with kinetic data suggesting a more parallel assembly landscape. A major challenge is deconvolution of the statistical distribution of intermediates that are populated during assembly at high concentrations approaching in vivo assembly conditions. To specifically resolve the intermediates formed by binding of three ribosomal proteins to the full length 16S rRNA, we introduce Fluorescence Triple-Correlation Spectroscopy (F3CS). F3CS identifies specific ternary complexes by detecting coincident fluctuations in three-color fluorescence data. Triple correlation integrals quantify concentrations and diffusion kinetics of triply labeled species, and F3CS data can be fit alongside auto-correlation and cross-correlation data to quantify the populations of 10 specific ribosome assembly intermediates. The distribution of intermediates generated by binding three ribosomal proteins to the entire native 16S rRNA included significant populations of species that were not previously thought to be thermodynamically accessible, questioning the current interpretation of the classic omission-reconstitution experiments. F3CS is a general approach for analyzing assembly and function of macromolecular complexes, especially those too large for traditional biophysical methods. PMID:22869699

Extracting the time scales of conformational dynamics from single-molecule single-photon fluorescence statistics.

PubMed

Shang, Jianyuan; Geva, Eitan

2007-04-26

The quenching rate of a fluorophore attached to a macromolecule can be rather sensitive to its conformational state. The decay of the corresponding fluorescence lifetime autocorrelation function can therefore provide unique information on the time scales of conformational dynamics. The conventional way of measuring the fluorescence lifetime autocorrelation function involves evaluating it from the distribution of delay times between photoexcitation and photon emission. However, the time resolution of this procedure is limited by the time window required for collecting enough photons in order to establish this distribution with sufficient signal-to-noise ratio. Yang and Xie have recently proposed an approach for improving the time resolution, which is based on the argument that the autocorrelation function of the delay time between photoexcitation and photon emission is proportional to the autocorrelation function of the square of the fluorescence lifetime [Yang, H.; Xie, X. S. J. Chem. Phys. 2002, 117, 10965]. In this paper, we show that the delay-time autocorrelation function is equal to the autocorrelation function of the square of the fluorescence lifetime divided by the autocorrelation function of the fluorescence lifetime. We examine the conditions under which the delay-time autocorrelation function is approximately proportional to the autocorrelation function of the square of the fluorescence lifetime. We also investigate the correlation between the decay of the delay-time autocorrelation function and the time scales of conformational dynamics. The results are demonstrated via applications to a two-state model and an off-lattice model of a polypeptide.

Argentate(i) and (iii) complexes as intermediates in silver-mediated cross-coupling reactions.

PubMed

Weske, Sebastian; Hardin, Richard A; Auth, Thomas; O'Hair, Richard A J; Koszinowski, Konrad; Ogle, Craig A

2018-04-30

Despite the potential of silver to mediate synthetically valuable cross-coupling reactions, the operating mechanisms have remained unknown. Here, we use a combination of rapid-injection NMR spectroscopy, electrospray-ionization mass spectrometry, and quantum chemical calculations to demonstrate that these transformations involve argentate(i) and (iii) complexes as key intermediates.

Mechanistic Significance of the Si–O–Pd Bond in the Palladium-Catalyzed Cross-Coupling Reactions of Arylsilanolates

PubMed Central

2016-01-01

Through the combination of reaction kinetics (both stoichiometric and catalytic), solution- and solid-state characterization of arylpalladium(II) arylsilanolates, and computational analysis, the intermediacy of covalent adducts containing Si–O–Pd linkages in the cross-coupling reactions of arylsilanolates has been unambiguously established. Two mechanistically distinct pathways have been demonstrated: (1) transmetalation via a neutral 8-Si-4 intermediate that dominates in the absence of free silanolate (i.e., stoichiometric reactions of arylpalladium(II) arylsilanolate complexes), and (2) transmetalation via an anionic 10-Si-5 intermediate that dominates in the cross-coupling under catalytic conditions (i.e., in the presence of free silanolate). Arylpalladium(II) arylsilanolate complexes bearing various phosphine ligands have been isolated, fully characterized, and evaluated for their kinetic competence under thermal (stoichiometric) and anionic (catalytic) conditions. Comparison of the rates for thermal and anionic activation suggested, but did not prove, that intermediates containing the Si–O–Pd linkage were involved in the cross-coupling process. The isolation of a coordinatively unsaturated, T-shaped arylpalladium(II) arylsilanolate complex ligated with t-Bu3P allowed the unambiguous demonstration of the operation of both pathways involving 8-Si-4 and 10-Si-5 intermediates. Three kinetic regimes were identified: (1) with 0.5–1.0 equiv of added silanolate (with respect to arylpalladium bromide), thermal transmetalation via a neutral 8-Si-4 intermediate; (2) with 1.0–5.0 equiv of added silanolate, activated transmetalation via an anionic 10-Si-5 intermediate; and (3) with >5.0 equiv of added silanolate, concentration-independent (saturation) activated transmetalation via an anionic 10-Si-5 intermediate. Transition states for the intramolecular transmetalation of neutral (8-Si-4) and anionic (10-Si-5) intermediates have been located computationally, and the anionic pathway is favored by 1.8 kcal/mol. The energies of all intermediates and transition states are highly dependent on the configuration around the palladium atom. PMID:25945516

Autocorrelation of the susceptible-infected-susceptible process on networks

NASA Astrophysics Data System (ADS)

Liu, Qiang; Van Mieghem, Piet

2018-06-01

In this paper, we focus on the autocorrelation of the susceptible-infected-susceptible (SIS) process on networks. The N -intertwined mean-field approximation (NIMFA) is applied to calculate the autocorrelation properties of the exact SIS process. We derive the autocorrelation of the infection state of each node and the fraction of infected nodes both in the steady and transient states as functions of the infection probabilities of nodes. Moreover, we show that the autocorrelation can be used to estimate the infection and curing rates of the SIS process. The theoretical results are compared with the simulation of the exact SIS process. Our work fully utilizes the potential of the mean-field method and shows that NIMFA can indeed capture the autocorrelation properties of the exact SIS process.

Inference for local autocorrelations in locally stationary models.

PubMed

Zhao, Zhibiao

2015-04-01

For non-stationary processes, the time-varying correlation structure provides useful insights into the underlying model dynamics. We study estimation and inferences for local autocorrelation process in locally stationary time series. Our constructed simultaneous confidence band can be used to address important hypothesis testing problems, such as whether the local autocorrelation process is indeed time-varying and whether the local autocorrelation is zero. In particular, our result provides an important generalization of the R function acf() to locally stationary Gaussian processes. Simulation studies and two empirical applications are developed. For the global temperature series, we find that the local autocorrelations are time-varying and have a "V" shape during 1910-1960. For the S&P 500 index, we conclude that the returns satisfy the efficient-market hypothesis whereas the magnitudes of returns show significant local autocorrelations.

High-Responsivity Graphene–Boron Nitride Photodetector and Autocorrelator in a Silicon Photonic Integrated Circuit

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

Shiue, Ren-Jye; Gao, Yuanda; Wang, Yifei

2015-11-11

Graphene and other two-dimensional (2D) materials have emerged as promising materials for broadband and ultrafast photodetection and optical modulation. These optoelectronic capabilities can augment complementary metal–oxide–semiconductor (CMOS) devices for high-speed and low-power optical interconnects. Here, we demonstrate an on-chip ultrafast photodetector based on a two-dimensional heterostructure consisting of high-quality graphene encapsulated in hexagonal boron nitride. Coupled to the optical mode of a silicon waveguide, this 2D heterostructure-based photodetector exhibits a maximum responsivity of 0.36 A/W and high-speed operation with a 3 dB cutoff at 42 GHz. From photocurrent measurements as a function of the top-gate and source-drain voltages, we concludemore » that the photoresponse is consistent with hot electron mediated effects. At moderate peak powers above 50 mW, we observe a saturating photocurrent consistent with the mechanisms of electron–phonon supercollision cooling. This nonlinear photoresponse enables optical on-chip autocorrelation measurements with picosecond-scale timing resolution and exceptionally low peak powers.« less

Autocorrelation Analysis Combined with a Wavelet Transform Method to Detect and Remove Cosmic Rays in a Single Raman Spectrum.

PubMed

Maury, Augusto; Revilla, Reynier I

2015-08-01

Cosmic rays (CRs) occasionally affect charge-coupled device (CCD) detectors, introducing large spikes with very narrow bandwidth in the spectrum. These CR features can distort the chemical information expressed by the spectra. Consequently, we propose here an algorithm to identify and remove significant spikes in a single Raman spectrum. An autocorrelation analysis is first carried out to accentuate the CRs feature as outliers. Subsequently, with an adequate selection of the threshold, a discrete wavelet transform filter is used to identify CR spikes. Identified data points are then replaced by interpolated values using the weighted-average interpolation technique. This approach only modifies the data in a close vicinity of the CRs. Additionally, robust wavelet transform parameters are proposed (a desirable property for automation) after optimizing them with the application of the method in a great number of spectra. However, this algorithm, as well as all the single-spectrum analysis procedures, is limited to the cases in which CRs have much narrower bandwidth than the Raman bands. This might not be the case when low-resolution Raman instruments are used.

Characterizing local traffic contributions to particulate air pollution in street canyons using mobile monitoring techniques

NASA Astrophysics Data System (ADS)

Zwack, Leonard M.; Paciorek, Christopher J.; Spengler, John D.; Levy, Jonathan I.

2011-05-01

Traffic within urban street canyons can contribute significantly to ambient concentrations of particulate air pollution. In these settings, it is challenging to separate within-canyon source contributions from urban and regional background concentrations given the highly variable and complex emissions and dispersion characteristics. In this study, we used continuous mobile monitoring of traffic-related particulate air pollutants to assess the contribution to concentrations, above background, of traffic in the street canyons of midtown Manhattan. Concentrations of both ultrafine particles (UFP) and fine particles (PM 2.5) were measured at street level using portable instruments. Statistical modeling techniques accounting for autocorrelation were used to investigate the presence of spatial heterogeneity of pollutant concentrations as well as to quantify the contribution of within-canyon traffic sources. Measurements were also made within Central Park, to examine the impact of offsets from major roadways in this urban environment. On average, an approximate 11% increase in concentrations of UFP and 8% increase in concentrations of PM 2.5 over urban background was estimated during high-traffic periods in street canyons as opposed to low traffic periods. Estimates were 8% and 5%, respectively, after accounting for temporal autocorrelation. Within Central Park, concentrations were 40% higher than background (5% after accounting for temporal autocorrelation) within the first 100 m from the nearest roadway for UFP, with a smaller but statistically significant increase for PM 2.5. Our findings demonstrate the viability of a mobile monitoring protocol coupled with spatiotemporal modeling techniques in characterizing local source contributions in a setting with street canyons.

An Overdetermined System for Improved Autocorrelation Based Spectral Moment Estimator Performance

NASA Technical Reports Server (NTRS)

Keel, Byron M.

1996-01-01

Autocorrelation based spectral moment estimators are typically derived using the Fourier transform relationship between the power spectrum and the autocorrelation function along with using either an assumed form of the autocorrelation function, e.g., Gaussian, or a generic complex form and applying properties of the characteristic function. Passarelli has used a series expansion of the general complex autocorrelation function and has expressed the coefficients in terms of central moments of the power spectrum. A truncation of this series will produce a closed system of equations which can be solved for the central moments of interest. The autocorrelation function at various lags is estimated from samples of the random process under observation. These estimates themselves are random variables and exhibit a bias and variance that is a function of the number of samples used in the estimates and the operational signal-to-noise ratio. This contributes to a degradation in performance of the moment estimators. This dissertation investigates the use autocorrelation function estimates at higher order lags to reduce the bias and standard deviation in spectral moment estimates. In particular, Passarelli's series expansion is cast in terms of an overdetermined system to form a framework under which the application of additional autocorrelation function estimates at higher order lags can be defined and assessed. The solution of the overdetermined system is the least squares solution. Furthermore, an overdetermined system can be solved for any moment or moments of interest and is not tied to a particular form of the power spectrum or corresponding autocorrelation function. As an application of this approach, autocorrelation based variance estimators are defined by a truncation of Passarelli's series expansion and applied to simulated Doppler weather radar returns which are characterized by a Gaussian shaped power spectrum. The performance of the variance estimators determined from a closed system is shown to improve through the application of additional autocorrelation lags in an overdetermined system. This improvement is greater in the narrowband spectrum region where the information is spread over more lags of the autocorrelation function. The number of lags needed in the overdetermined system is a function of the spectral width, the number of terms in the series expansion, the number of samples used in estimating the autocorrelation function, and the signal-to-noise ratio. The overdetermined system provides a robustness to the chosen variance estimator by expanding the region of spectral widths and signal-to-noise ratios over which the estimator can perform as compared to the closed system.

Characteristic measurement for femtosecond laser pulses using a GaAs PIN photodiode as a two-photon photovoltaic receiver

NASA Astrophysics Data System (ADS)

Chen, Junbao; Xia, Wei; Wang, Ming

2017-06-01

Photodiodes that exhibit a two-photon absorption effect within the spectral communication band region can be useful for building an ultra-compact autocorrelator for the characteristic inspection of optical pulses. In this work, we develop an autocorrelator for measuring the temporal profile of pulses at 1550 nm from an erbium-doped fiber laser based on the two-photon photovoltaic (TPP) effect in a GaAs PIN photodiode. The temporal envelope of the autocorrelation function contains two symmetrical temporal side lobes due to the third order dispersion of the laser pulses. Moreover, the joint time-frequency distribution of the dispersive pulses and the dissimilar two-photon response spectrum of GaAs and Si result in different delays for the appearance of the temporal side lobes. Compared with Si, GaAs displays a greater sensitivity for pulse shape reconstruction at 1550 nm, benefiting from the higher signal-to-noise ratio of the side lobes and the more centralized waveform of the autocorrelation trace. We also measure the pulse width using the GaAs PIN photodiode, and the resolution of the measured full width at half maximum of the TPP autocorrelation trace is 0.89 fs, which is consistent with a conventional second-harmonic generation crystal autocorrelator. The GaAs PIN photodiode is shown to be highly suitable for real-time second-order autocorrelation measurements of femtosecond optical pulses. It is used both for the generation and detection of the autocorrelation signal, allowing the construction of a compact and inexpensive intensity autocorrelator.

The basis function approach for modeling autocorrelation in ecological data

USGS Publications Warehouse

Hefley, Trevor J.; Broms, Kristin M.; Brost, Brian M.; Buderman, Frances E.; Kay, Shannon L.; Scharf, Henry; Tipton, John; Williams, Perry J.; Hooten, Mevin B.

2017-01-01

Analyzing ecological data often requires modeling the autocorrelation created by spatial and temporal processes. Many seemingly disparate statistical methods used to account for autocorrelation can be expressed as regression models that include basis functions. Basis functions also enable ecologists to modify a wide range of existing ecological models in order to account for autocorrelation, which can improve inference and predictive accuracy. Furthermore, understanding the properties of basis functions is essential for evaluating the fit of spatial or time-series models, detecting a hidden form of collinearity, and analyzing large data sets. We present important concepts and properties related to basis functions and illustrate several tools and techniques ecologists can use when modeling autocorrelation in ecological data.

InP femtosecond mode-locked laser in a compound feedback cavity with a switchable repetition rate

NASA Astrophysics Data System (ADS)

Lo, Mu-Chieh; Guzmán, Robinson; Carpintero, Guillermo

2018-02-01

A monolithically integrated mode-locked semiconductor laser is proposed. The compound ring cavity is composed of a colliding pulse mode-locking (ML) subcavity and a passive Fabry-Perot feedback subcavity. These two 1.6 mm long subcavities are coupled by using on-chip reflectors at both ends, enabling harmonic mode locking. By changing DC-bias conditions, optical mode spacing from 50 to 450 GHz is experimentally demonstrated. Ultrafast pulses shorter than 0.3 ps emitted from this laser diode are shown in autocorrelation traces.

Flow chemistry as a discovery tool to access sp2-sp3 cross-coupling reactions via diazo compounds.

PubMed

Tran, Duc N; Battilocchio, Claudio; Lou, Shing-Bong; Hawkins, Joel M; Ley, Steven V

2015-02-01

The work takes advantage of an important feature of flow chemistry, whereby the generation of a transient species (or reactive intermediate) can be followed by a transfer step into another chemical environment, before the intermediate is reacted with a coupling partner. This concept is successfully applied to achieve a room temperature sp 2 -sp 3 cross coupling of boronic acids with diazo compounds, these latter species being generated from hydrazones under flow conditions using MnO 2 as the oxidant.

Impact of Autocorrelation on Functional Connectivity

PubMed Central

Arbabshirani, Mohammad R.; Damaraju, Eswar; Phlypo, Ronald; Plis, Sergey; Allen, Elena; Ma, Sai; Mathalon, Daniel; Preda, Adrian; Vaidya, Jatin G.; Adali, Tülay; Calhoun, Vince D.

2014-01-01

Although the impact of serial correlation (autocorrelation) in residuals of general linear models for fMRI time-series has been studied extensively, the effect of autocorrelation on functional connectivity studies has been largely neglected until recently. Some recent studies based on results from economics have questioned the conventional estimation of functional connectivity and argue that not correcting for autocorrelation in fMRI time-series results in “spurious” correlation coefficients. In this paper, first we assess the effect of autocorrelation on Pearson correlation coefficient through theoretical approximation and simulation. Then we present this effect on real fMRI data. To our knowledge this is the first work comprehensively investigating the effect of autocorrelation on functional connectivity estimates. Our results show that although FC values are altered, even following correction for autocorrelation, results of hypothesis testing on FC values remain very similar to those before correction. In real data we show this is true for main effects and also for group difference testing between healthy controls and schizophrenia patients. We further discuss model order selection in the context of autoregressive processes, effects of frequency filtering and propose a preprocessing pipeline for connectivity studies. PMID:25072392

ASSESSMENT OF SPATIAL AUTOCORRELATION IN EMPIRICAL MODELS IN ECOLOGY

EPA Science Inventory

Statistically assessing ecological models is inherently difficult because data are autocorrelated and this autocorrelation varies in an unknown fashion. At a simple level, the linking of a single species to a habitat type is a straightforward analysis. With some investigation int...

Time-Frequency Based Instantaneous Frequency Estimation of Sparse Signals from an Incomplete Set of Samples

DTIC Science & Technology

2014-06-17

100 0 2 4 Wigner distribution 0 50 100 0 0.5 1 Auto-correlation function 0 50 100 0 2 4 L- Wigner distribution 0 50 100 0 0.5 1 Auto-correlation function ...bilinear or higher order autocorrelation functions will increase the number of missing samples, the analysis shows that accurate instantaneous...frequency estimation can be achieved even if we deal with only few samples, as long as the auto-correlation function is properly chosen to coincide with

The basis function approach for modeling autocorrelation in ecological data.

PubMed

Hefley, Trevor J; Broms, Kristin M; Brost, Brian M; Buderman, Frances E; Kay, Shannon L; Scharf, Henry R; Tipton, John R; Williams, Perry J; Hooten, Mevin B

2017-03-01

Analyzing ecological data often requires modeling the autocorrelation created by spatial and temporal processes. Many seemingly disparate statistical methods used to account for autocorrelation can be expressed as regression models that include basis functions. Basis functions also enable ecologists to modify a wide range of existing ecological models in order to account for autocorrelation, which can improve inference and predictive accuracy. Furthermore, understanding the properties of basis functions is essential for evaluating the fit of spatial or time-series models, detecting a hidden form of collinearity, and analyzing large data sets. We present important concepts and properties related to basis functions and illustrate several tools and techniques ecologists can use when modeling autocorrelation in ecological data. © 2016 by the Ecological Society of America.

Ecological dynamics of continuous and categorical decision-making: the regatta start in sailing.

PubMed

Araújo, Duarte; Davids, Keith; Diniz, Ana; Rocha, Luis; Santos, João Coelho; Dias, Gonçalo; Fernandes, Orlando

2015-01-01

Ecological dynamics of decision-making in the sport of sailing exemplifies emergent, conditionally coupled, co-adaptive behaviours. In this study, observation of the coupling dynamics of paired boats during competitive sailing showed that decision-making can be modelled as a self-sustained, co-adapting system of informationally coupled oscillators (boats). Bytracing the spatial-temporal displacements of the boats, time series analyses (autocorrelations, periodograms and running correlations) revealed that trajectories of match racing boats are coupled more than 88% of the time during a pre-start race, via continuous, competing co-adaptions between boats. Results showed that both the continuously selected trajectories of the sailors (12 years of age) and their categorical starting point locations were examples of emergent decisions. In this dynamical conception of decision-making behaviours, strategic positioning (categorical) and continuous displacement of a boat over the course in match-race sailing emerged as a function of interacting task, personal and environmental constraints. Results suggest how key interacting constraints could be manipulated in practice to enhance sailors' perceptual attunement to them in competition.

Autocorrelated process control: Geometric Brownian Motion approach versus Box-Jenkins approach

NASA Astrophysics Data System (ADS)

Salleh, R. M.; Zawawi, N. I.; Gan, Z. F.; Nor, M. E.

2018-04-01

Existing of autocorrelation will bring a significant effect on the performance and accuracy of process control if the problem does not handle carefully. When dealing with autocorrelated process, Box-Jenkins method will be preferred because of the popularity. However, the computation of Box-Jenkins method is too complicated and challenging which cause of time-consuming. Therefore, an alternative method which known as Geometric Brownian Motion (GBM) is introduced to monitor the autocorrelated process. One real case of furnace temperature data is conducted to compare the performance of Box-Jenkins and GBM methods in monitoring autocorrelation process. Both methods give the same results in terms of model accuracy and monitoring process control. Yet, GBM is superior compared to Box-Jenkins method due to its simplicity and practically with shorter computational time.

Imaging the Lower Crust and Moho Beneath Long Beach, CA Using Autocorrelations

NASA Astrophysics Data System (ADS)

Clayton, R. W.

2017-12-01

Three-dimensional images of the lower crust and Moho in a 10x10 km region beneath Long Beach, CA are constructed from autocorrelations of ambient noise. The results show the Moho at a depth of 15 km at the coast and dipping at 45 degrees inland to a depth of 25 km. The shape of the Moho interface is irregular in both the coast perpendicular and parallel directions. The lower crust appears as a zone of enhanced reflectivity with numerous small-scale structures. The autocorrelations are constructed from virtual source gathers that were computed from the dense Long Beach array that were used in the Lin et al (2013) study. All near zero-offset traces within a 200 m disk are stacked to produce a single autocorrelation at that point. The stack typically is over 50-60 traces. To convert the auto correlation to reflectivity as in Claerbout (1968), the noise source autocorrelation, which is estimated as the average of all autocorrelations is subtracted from each trace. The subsurface image is then constructed with a 0.1-2 Hz filter and AGC scaling. The main features of the image are confirmed with broadband receiver functions from the LASSIE survey (Ma et al, 2016). The use of stacked autocorrelations extends ambient noise into the lower crust.

Intermediate-coupling theory of the spin polaron in the {ital t}-{ital J} model

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

Barentzen, H.

1996-03-01

The spin polaron in the {ital t-J} model, i.e., a hole dressed by a cloud of virtual magnons of the antiferromagnetic spin background, is treated within the framework of intermediate-coupling theory. The original {ital t}-{ital J} model is first reformulated in terms of spinless fermions and bosons by means of the generalized Dyson-Maleev representation (DMR). The latter may be regarded as the natural extension of the ordinary DMR of pure (undoped) spin systems to the case where holes are present, and is similar to the one originally proposed by Schmitt-Rink, Varma, and Ruckenstein. The reformulated {ital t}-{ital J} model, whichmore » is reminiscent of the Fr{umlt o}hlich Hamiltonian, is then subjected to a series of unitary transformations, analogous to those employed by Lee, Low, and Pines in their treatment of the Fr{umlt o}hlich polaron. Our approach yields an approximate quasiparticle energy {ital E}({ital k}{bold )} as well as the corresponding eigenvector. To explore the range of validity of our theory, the analytic expressions are then further analyzed for intermediate ({ital J}/{ital t}=0.4) and strong ({ital J}/{ital t}=0.08) coupling, where special attention is paid to the quasiparticle bandwidth {ital W}. The intermediate-coupling result for {ital E}({ital k}{bold )} is in excellent agreement with the dispersion curve recently obtained by Dagotto and co-workers by means of a Green function Monte Carlo method. Even in the strong-coupling range the bandshape remains qualitatively correct. The bandwidth {ital W} is rather accurate for weak coupling ({ital J}/{ital t}{approx_gt}3), and still reasonable in the intermediate range 0.4{approx_lt}{ital J}/{ital t}{le}3, where it deviates from the correct values by some 10-20%. Our theory fails, however, to describe the proper behavior of {ital W} in the strong-coupling regime. This shows that the limitations of our approach manifest themselves in the bandwidths rather than in the shapes of the dispersion curves.« less

The Supersymmetric Fat Higgs

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

Harnik, Roni

2004-10-27

Supersymmetric models have traditionally been assumed to be perturbative up to high scales due to the requirement of calculable unification. In this note I review the recently proposed `Fat Higgs' model which relaxes the requirement of perturbativity. In this framework, an NMSSM-like trilinear coupling becomes strong at some intermediate scale. The NMSSM Higgses are meson composites of an asymptotically-free gauge theory. This allows us to raise the mass of the Higgs, thus alleviating the MSSM of its fine tuning problem. Despite the strong coupling at an intermediate scale, the UV completion allows us to maintain gauge coupling unification.

Differential dynamic microscopy to characterize Brownian motion and bacteria motility

NASA Astrophysics Data System (ADS)

Germain, David; Leocmach, Mathieu; Gibaud, Thomas

2016-03-01

We have developed a lab module for undergraduate students, which involves the process of quantifying the dynamics of a suspension of microscopic particles using Differential Dynamic Microscopy (DDM). DDM is a relatively new technique that constitutes an alternative method to more classical techniques such as dynamic light scattering (DLS) or video particle tracking (VPT). The technique consists of imaging a particle dispersion with a standard light microscope and a camera and analyzing the images using a digital Fourier transform to obtain the intermediate scattering function, an autocorrelation function that characterizes the dynamics of the dispersion. We first illustrate DDM in the textbook case of colloids under Brownian motion, where we measure the diffusion coefficient. Then we show that DDM is a pertinent tool to characterize biological systems such as motile bacteria.

QUINONE METHIDES IN LIGNIFICATION

USDA-ARS?s Scientific Manuscript database

Quinone methides play an important role in lignification. They are produced directly, as intermediates, when lignin monomers, be they hydroxycinnamyl alcohols, hydroxycinnamaldehydes, or hydroxycinnamates, couple or cross-couple at their 8-positions. A variety of post-coupling quinone methide rearom...

MATLAB-Based Program for Teaching Autocorrelation Function and Noise Concepts

ERIC Educational Resources Information Center

Jovanovic Dolecek, G.

2012-01-01

An attractive MATLAB-based tool for teaching the basics of autocorrelation function and noise concepts is presented in this paper. This tool enhances traditional in-classroom lecturing. The demonstrations of the tool described here highlight the description of the autocorrelation function (ACF) in a general case for wide-sense stationary (WSS)…

Spatial autocorrelation in growth of undisturbed natural pine stands across Georgia

Treesearch

Raymond L. Czaplewski; Robin M. Reich; William A. Bechtold

1994-01-01

Moran's I statistic measures the spatial autocorrelation in a random variable measured at discrete locations in space. Permutation procedures test the null hypothesis that the observed Moran's I value is no greater than that expected by chance. The spatial autocorrelation of gross basal area increment is analyzed for undisturbed, naturally regenerated stands...

Longitudinal and bulk viscosities of Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Tankeshwar, K.; Pathak, K. N.; Ranganathan, S.

1996-12-01

Expressions for the longitudinal and bulk viscosities have been derived using Green Kubo formulae involving the time integral of the longitudinal and bulk stress autocorrelation functions. The time evolution of stress autocorrelation functions are determined using the Mori formalism and a memory function which is obtained from the Mori equation of motion. The memory function is of hyperbolic secant form and involves two parameters which are related to the microscopic sum rules of the respective autocorrelation function. We have derived expressions for the zeroth-, second-and fourth- order sum rules of the longitudinal and bulk stress autocorrelation functions. These involve static correlation functions up to four particles. The final expressions for these have been put in a form suitable for numerical calculations using low- order decoupling approximations. The numerical results have been obtained for the sum rules of longitudinal and bulk stress autocorrelation functions. These have been used to calculate the longitudinal and bulk viscosities and time evolution of the longitudinal stress autocorrelation function of the Lennard-Jones fluids over wide ranges of densities and temperatures. We have compared our results with the available computer simulation data and found reasonable agreement.

Occurrence and Characteristics of a Rapid Exchange of Phosphate Oxygens Catalyzed by Sarcoplasmic Reticulum Vesicles

DOE R&D Accomplishments Database

Kanazawa, T.; Boyer, P. D.

1972-01-01

Sarcoplasmic reticulum vesicles isolated from skeletal muscle actively take up Ca{sup ++} from the medium in the presence of Mg{sup ++} and ATP. This transport is coupled to ATP hydrolysis catalyzed by membrane-bound Ca{sup++}, Mg{sup ++}-ATPase which is activated by concurrent presence of Ca{sup ++} and Mg{sup ++}. Considerable informations have accumulated that give insight into the ATPase and its coupling to the calcium transport. The hydrolysis of ATP by this enzyme occurs through a phosphorylated intermediate. Formation and decomposition of the intermediate show vectorial requirements for Ca{sup ++} and Mg{sup ++}, suggesting an intimate involvement of the intermediate in the transport process. ATP synthesis from P{sub i} and ADP coupled to outflow of Ca{sup ++} from sarcoplasmic reticulum vesicles has recently been demonstrated. This indicates the reversibility of the entire process of calcium transport in sarcoplasmic reticulum vesicles.

Quantum state reconstruction and photon number statistics for low dimensional semiconductor opto-electronic devices

NASA Astrophysics Data System (ADS)

Böhm, Fabian; Grosse, Nicolai B.; Kolarczik, Mirco; Herzog, Bastian; Achtstein, Alexander; Owschimikow, Nina; Woggon, Ulrike

2017-09-01

Quantum state tomography and the reconstruction of the photon number distribution are techniques to extract the properties of a light field from measurements of its mean and fluctuations. These techniques are particularly useful when dealing with macroscopic or mesoscopic systems, where a description limited to the second order autocorrelation soon becomes inadequate. In particular, the emission of nonclassical light is expected from mesoscopic quantum dot systems strongly coupled to a cavity or in systems with large optical nonlinearities. We analyze the emission of a quantum dot-semiconductor optical amplifier system by quantifying the modifications of a femtosecond laser pulse propagating through the device. Using a balanced detection scheme in a self-heterodyning setup, we achieve precise measurements of the quadrature components and their fluctuations at the quantum noise limit1. We resolve the photon number distribution and the thermal-to-coherent evolution in the photon statistics of the emission. The interferometric detection achieves a high sensitivity in the few photon limit. From our data, we can also reconstruct the second order autocorrelation function with higher precision and time resolution compared with classical Hanbury Brown-Twiss experiments.

Constant-Envelope Waveform Design for Optimal Target-Detection and Autocorrelation Performances

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

Sen, Satyabrata

2013-01-01

We propose an algorithm to directly synthesize in time-domain a constant-envelope transmit waveform that achieves the optimal performance in detecting an extended target in the presence of signal-dependent interference. This approach is in contrast to the traditional indirect methods that synthesize the transmit signal following the computation of the optimal energy spectral density. Additionally, we aim to maintain a good autocorrelation property of the designed signal. Therefore, our waveform design technique solves a bi-objective optimization problem in order to simultaneously improve the detection and autocorrelation performances, which are in general conflicting in nature. We demonstrate this compromising characteristics of themore » detection and autocorrelation performances with numerical examples. Furthermore, in the absence of the autocorrelation criterion, our designed signal is shown to achieve a near-optimum detection performance.« less

Shear viscosity in monatomic liquids: a simple mode-coupling approach

NASA Astrophysics Data System (ADS)

Balucani, Umberto

The value of the shear-viscosity coefficient in fluids is controlled by the dynamical processes affecting the time decay of the associated Green-Kubo integrand, the stress autocorrelation function (SACF). These processes are investigated in monatomic liquids by means of a microscopic approach with a minimum use of phenomenological assumptions. In particular, mode-coupling effects (responsible for the presence in the SACF of a long-lasting 'tail') are accounted for by a simplified approach where the only requirement is knowledge of the structural properties. The theory readily yields quantitative predictions in its domain of validity, which comprises ordinary and moderately supercooled 'simple' liquids. The framework is applied to liquid Ar and Rb near their melting points, and quite satisfactory agreement with the simulation data is found for both the details of the SACF and the value of the shear-viscosity coefficient.

Homoclinic snaking in the discrete Swift-Hohenberg equation

NASA Astrophysics Data System (ADS)

Kusdiantara, R.; Susanto, H.

2017-12-01

We consider the discrete Swift-Hohenberg equation with cubic and quintic nonlinearity, obtained from discretizing the spatial derivatives of the Swift-Hohenberg equation using central finite differences. We investigate the discretization effect on the bifurcation behavior, where we identify three regions of the coupling parameter, i.e., strong, weak, and intermediate coupling. Within the regions, the discrete Swift-Hohenberg equation behaves either similarly or differently from the continuum limit. In the intermediate coupling region, multiple Maxwell points can occur for the periodic solutions and may cause irregular snaking and isolas. Numerical continuation is used to obtain and analyze localized and periodic solutions for each case. Theoretical analysis for the snaking and stability of the corresponding solutions is provided in the weak coupling region.

Negative tunnel magnetoresistance and differential conductance in transport through double quantum dots

NASA Astrophysics Data System (ADS)

Trocha, Piotr; Weymann, Ireneusz; Barnaś, Józef

2009-10-01

Spin-dependent transport through two coupled single-level quantum dots weakly connected to ferromagnetic leads with collinear magnetizations is considered theoretically. Transport characteristics, including the current, linear and nonlinear conductances, and tunnel magnetoresistance are calculated using the real-time diagrammatic technique in the parallel, serial, and intermediate geometries. The effects due to virtual tunneling processes between the two dots via the leads, associated with off-diagonal coupling matrix elements, are also considered. Negative differential conductance and negative tunnel magnetoresistance have been found in the case of serial and intermediate geometries, while no such behavior has been observed for double quantum dots coupled in parallel. It is also shown that transport characteristics strongly depend on the magnitude of the off-diagonal coupling matrix elements.

Alkynyl Moiety for Triggering 1,2‐Metallate Shifts: Enantiospecific sp2–sp3 Coupling of Boronic Esters with p‐Arylacetylenes

PubMed Central

Ganesh, Venkataraman; Odachowski, Marcin

2017-01-01

Abstract The enantiospecific coupling of secondary and tertiary boronic esters to aromatics has been investigated. Using p‐lithiated phenylacetylenes and a range of boronic esters coupling has been achieved by the addition of N‐bromosuccinimide (NBS). The alkyne functionality of the intermediate boronate complex reacts with NBS triggering the 1,2‐migration of the group on boron to carbon giving a dearomatized bromoallene intermediate. At this point elimination and rearomatization occurs with neopentyl boronic esters, giving the coupled products. However, using pinacol boronic esters, the boron moiety migrates to the adjacent carbon resulting in formation of ortho boron‐incorporated coupled products. The synthetic utility of the boron incorporated product has been demonstrated by orthogonal transformation of both the alkyne and boronic ester functionalities. PMID:28618129

The Effects of Autocorrelation on the Curve-of-Factors Growth Model

ERIC Educational Resources Information Center

Murphy, Daniel L.; Beretvas, S. Natasha; Pituch, Keenan A.

2011-01-01

This simulation study examined the performance of the curve-of-factors model (COFM) when autocorrelation and growth processes were present in the first-level factor structure. In addition to the standard curve-of factors growth model, 2 new models were examined: one COFM that included a first-order autoregressive autocorrelation parameter, and a…

Estimation of the spatial autocorrelation function: consequences of sampling dynamic populations in space and time

Treesearch

Patrick C. Tobin

2004-01-01

The estimation of spatial autocorrelation in spatially- and temporally-referenced data is fundamental to understanding an organism's population biology. I used four sets of census field data, and developed an idealized space-time dynamic system, to study the behavior of spatial autocorrelation estimates when a practical method of sampling is employed. Estimates...

Spectra of empirical autocorrelation matrices: A random-matrix-theory-inspired perspective

NASA Astrophysics Data System (ADS)

Jamali, Tayeb; Jafari, G. R.

2015-07-01

We construct an autocorrelation matrix of a time series and analyze it based on the random-matrix theory (RMT) approach. The autocorrelation matrix is capable of extracting information which is not easily accessible by the direct analysis of the autocorrelation function. In order to provide a precise conclusion based on the information extracted from the autocorrelation matrix, the results must be first evaluated. In other words they need to be compared with some sort of criterion to provide a basis for the most suitable and applicable conclusions. In the context of the present study, the criterion is selected to be the well-known fractional Gaussian noise (fGn). We illustrate the applicability of our method in the context of stock markets. For the former, despite the non-Gaussianity in returns of the stock markets, a remarkable agreement with the fGn is achieved.

Sources of variation in Landsat autocorrelation

NASA Technical Reports Server (NTRS)

Craig, R. G.; Labovitz, M. L.

1980-01-01

Analysis of sixty-four scan lines representing diverse conditions across satellites, channels, scanners, locations and cloud cover confirms that Landsat data are autocorrelated and consistently follow an Arima (1,0,1) pattern. The AR parameter varies significantly with location and the MA coefficient with cloud cover. Maximum likelihood classification functions are considerably in error unless this autocorrelation is compensated for in sampling.

Parallel auto-correlative statistics with VTK.

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

Pebay, Philippe Pierre; Bennett, Janine Camille

2013-08-01

This report summarizes existing statistical engines in VTK and presents both the serial and parallel auto-correlative statistics engines. It is a sequel to [PT08, BPRT09b, PT09, BPT09, PT10] which studied the parallel descriptive, correlative, multi-correlative, principal component analysis, contingency, k-means, and order statistics engines. The ease of use of the new parallel auto-correlative statistics engine is illustrated by the means of C++ code snippets and algorithm verification is provided. This report justifies the design of the statistics engines with parallel scalability in mind, and provides scalability and speed-up analysis results for the autocorrelative statistics engine.

False alarms: How early warning signals falsely predict abrupt sea ice loss

NASA Astrophysics Data System (ADS)

Wagner, Till J. W.; Eisenman, Ian

2016-04-01

Uncovering universal early warning signals for critical transitions has become a coveted goal in diverse scientific disciplines, ranging from climate science to financial mathematics. There has been a flurry of recent research proposing such signals, with increasing autocorrelation and increasing variance being among the most widely discussed candidates. A number of studies have suggested that increasing autocorrelation alone may suffice to signal an impending transition, although some others have questioned this. Here we consider variance and autocorrelation in the context of sea ice loss in an idealized model of the global climate system. The model features no bifurcation, nor increased rate of retreat, as the ice disappears. Nonetheless, the autocorrelation of summer sea ice area is found to increase in a global warming scenario. The variance, by contrast, decreases. A simple physical mechanism is proposed to explain the occurrence of increasing autocorrelation but not variance when there is no approaching bifurcation. Additionally, a similar mechanism is shown to allow an increase in both indicators with no physically attainable bifurcation. This implies that relying on autocorrelation and variance as early warning signals can raise false alarms in the climate system, warning of "tipping points" that are not actually there.

Intermediate Bandgap Solar Cells From Nanostructured Silicon

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

Black, Marcie

2014-10-30

This project aimed to demonstrate increased electronic coupling in silicon nanostructures relative to bulk silicon for the purpose of making high efficiency intermediate bandgap solar cells using silicon. To this end, we formed nanowires with controlled crystallographic orientation, small diameter, <111> sidewall faceting, and passivated surfaces to modify the electronic band structure in silicon by breaking down the symmetry of the crystal lattice. We grew and tested these silicon nanowires with <110>-growth axes, which is an orientation that should produce the coupling enhancement.

Optimal periodic binary codes of lengths 28 to 64

NASA Technical Reports Server (NTRS)

Tyler, S.; Keston, R.

1980-01-01

Results from computer searches performed to find repeated binary phase coded waveforms with optimal periodic autocorrelation functions are discussed. The best results for lengths 28 to 64 are given. The code features of major concern are where (1) the peak sidelobe in the autocorrelation function is small and (2) the sum of the squares of the sidelobes in the autocorrelation function is small.

Gas turbine engine adapted for use in combination with an apparatus for separating a portion of oxygen from compressed air

DOEpatents

Bland, Robert J [Oviedo, FL; Horazak, Dennis A [Orlando, FL

2012-03-06

A gas turbine engine is provided comprising an outer shell, a compressor assembly, at least one combustor assembly, a turbine assembly and duct structure. The outer shell includes a compressor section, a combustor section, an intermediate section and a turbine section. The intermediate section includes at least one first opening and at least one second opening. The compressor assembly is located in the compressor section to define with the compressor section a compressor apparatus to compress air. The at least one combustor assembly is coupled to the combustor section to define with the combustor section a combustor apparatus. The turbine assembly is located in the turbine section to define with the turbine section a turbine apparatus. The duct structure is coupled to the intermediate section to receive at least a portion of the compressed air from the compressor apparatus through the at least one first opening in the intermediate section, pass the compressed air to an apparatus for separating a portion of oxygen from the compressed air to produced vitiated compressed air and return the vitiated compressed air to the intermediate section via the at least one second opening in the intermediate section.

Viscosity of two-dimensional strongly coupled dusty plasma modified by a perpendicular magnetic field

NASA Astrophysics Data System (ADS)

Feng, Yan; Lin, Wei; Murillo, M. S.

2017-11-01

Transport properties of two-dimensional (2D) strongly coupled dusty plasmas have been investigated in detail, but never for viscosity with a strong perpendicular magnetic field; here, we examine this scenario using Langevin dynamics simulations of 2D liquids with a binary Yukawa interparticle interaction. The shear viscosity η of 2D liquid dusty plasma is estimated from the simulation data using the Green-Kubo relation, which is the integration of the shear stress autocorrelation function. It is found that, when a perpendicular magnetic field is applied, the shear viscosity of 2D liquid dusty plasma is modified substantially. When the magnetic field is increased, its viscosity increases at low temperatures, while at high temperatures its viscosity diminishes. It is determined that these different variational trends of η arise from the different behaviors of the kinetic and potential parts of the shear stress under external magnetic fields.

Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

NASA Technical Reports Server (NTRS)

Omidvar, K.

1980-01-01

Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

Glutamatergic drive along the septo-temporal axis of hippocampus boosts prelimbic oscillations in the neonatal mouse

PubMed Central

Ahlbeck, Joachim; Song, Lingzhen; Chini, Mattia; Bitzenhofer, Sebastian H

2018-01-01

The long-range coupling within prefrontal-hippocampal networks that account for cognitive performance emerges early in life. The discontinuous hippocampal theta bursts have been proposed to drive the generation of neonatal prefrontal oscillations, yet the cellular substrate of these early interactions is still unresolved. Here, we selectively target optogenetic manipulation of glutamatergic projection neurons in the CA1 area of either dorsal or intermediate/ventral hippocampus at neonatal age to elucidate their contribution to the emergence of prefrontal oscillatory entrainment. We show that despite stronger theta and ripples power in dorsal hippocampus, the prefrontal cortex is mainly coupled with intermediate/ventral hippocampus by phase-locking of neuronal firing via dense direct axonal projections. Theta band-confined activation by light of pyramidal neurons in intermediate/ventral but not dorsal CA1 that were transfected by in utero electroporation with high-efficiency channelrhodopsin boosts prefrontal oscillations. Our data causally elucidate the cellular origin of the long-range coupling in the developing brain. PMID:29631696

The use of spatio-temporal correlation to forecast critical transitions

NASA Astrophysics Data System (ADS)

Karssenberg, Derek; Bierkens, Marc F. P.

2010-05-01

Complex dynamical systems may have critical thresholds at which the system shifts abruptly from one state to another. Such critical transitions have been observed in systems ranging from the human body system to financial markets and the Earth system. Forecasting the timing of critical transitions before they are reached is of paramount importance because critical transitions are associated with a large shift in dynamical regime of the system under consideration. However, it is hard to forecast critical transitions, because the state of the system shows relatively little change before the threshold is reached. Recently, it was shown that increased spatio-temporal autocorrelation and variance can serve as alternative early warning signal for critical transitions. However, thus far these second order statistics have not been used for forecasting in a data assimilation framework. Here we show that the use of spatio-temporal autocorrelation and variance in the state of the system reduces the uncertainty in the predicted timing of critical transitions compared to classical approaches that use the value of the system state only. This is shown by assimilating observed spatio-temporal autocorrelation and variance into a dynamical system model using a Particle Filter. We adapt a well-studied distributed model of a logistically growing resource with a fixed grazing rate. The model describes the transition from an underexploited system with high resource biomass to overexploitation as grazing pressure crosses the critical threshold, which is a fold bifurcation. To represent limited prior information, we use a large variance in the prior probability distributions of model parameters and the system driver (grazing rate). First, we show that the rate of increase in spatio-temporal autocorrelation and variance prior to reaching the critical threshold is relatively consistent across the uncertainty range of the driver and parameter values used. This indicates that an increase in spatio-temporal autocorrelation and variance are consistent predictors of a critical transition, even under the condition of a poorly defined system. Second, we perform data assimilation experiments using an artificial exhaustive data set generated by one realization of the model. To mimic real-world sampling, an observational data set is created from this exhaustive data set. This is done by sampling on a regular spatio-temporal grid, supplemented by sampling locations at a short distance. Spatial and temporal autocorrelation in this observational data set is calculated for different spatial and temporal separation (lag) distances. To assign appropriate weights to observations (here, autocorrelation values and variance) in the Particle Filter, the covariance matrix of the error in these observations is required. This covariance matrix is estimated using Monte Carlo sampling, selecting a different random position of the sampling network relative to the exhaustive data set for each realization. At each update moment in the Particle Filter, observed autocorrelation values are assimilated into the model and the state of the model is updated. Using this approach, it is shown that the use of autocorrelation reduces the uncertainty in the forecasted timing of a critical transition compared to runs without data assimilation. The performance of the use of spatial autocorrelation versus temporal autocorrelation depends on the timing and number of observational data. This study is restricted to a single model only. However, it is becoming increasingly clear that spatio-temporal autocorrelation and variance can be used as early warning signals for a large number of systems. Thus, it is expected that spatio-temporal autocorrelation and variance are valuable in data assimilation frameworks in a large number of dynamical systems.

Inferential Precision in Single-Case Time-Series Data Streams: How Well Does the EM Procedure Perform When Missing Observations Occur in Autocorrelated Data?

PubMed Central

Smith, Justin D.; Borckardt, Jeffrey J.; Nash, Michael R.

2013-01-01

The case-based time-series design is a viable methodology for treatment outcome research. However, the literature has not fully addressed the problem of missing observations with such autocorrelated data streams. Mainly, to what extent do missing observations compromise inference when observations are not independent? Do the available missing data replacement procedures preserve inferential integrity? Does the extent of autocorrelation matter? We use Monte Carlo simulation modeling of a single-subject intervention study to address these questions. We find power sensitivity to be within acceptable limits across four proportions of missing observations (10%, 20%, 30%, and 40%) when missing data are replaced using the Expectation-Maximization Algorithm, more commonly known as the EM Procedure (Dempster, Laird, & Rubin, 1977).This applies to data streams with lag-1 autocorrelation estimates under 0.80. As autocorrelation estimates approach 0.80, the replacement procedure yields an unacceptable power profile. The implications of these findings and directions for future research are discussed. PMID:22697454

Effects of autocorrelation upon LANDSAT classification accuracy. [Richmond, Virginia and Denver, Colorado

NASA Technical Reports Server (NTRS)

Craig, R. G. (Principal Investigator)

1983-01-01

Richmond, Virginia and Denver, Colorado were study sites in an effort to determine the effect of autocorrelation on the accuracy of a parallelopiped classifier of LANDSAT digital data. The autocorrelation was assumed to decay to insignificant levels when sampled at distances of at least ten pixels. Spectral themes developed using blocks of adjacent pixels, and using groups of pixels spaced at least 10 pixels apart were used. Effects of geometric distortions were minimized by using only pixels from the interiors of land cover sections. Accuracy was evaluated for three classes; agriculture, residential and "all other"; both type 1 and type 2 errors were evaluated by means of overall classification accuracy. All classes give comparable results. Accuracy is approximately the same in both techniques; however, the variance in accuracy is significantly higher using the themes developed from autocorrelated data. The vectors of mean spectral response were nearly identical regardless of sampling method used. The estimated variances were much larger when using autocorrelated pixels.

Negligible influence of spatial autocorrelation in the assessment of fire effects in a mixed conifer forest

USGS Publications Warehouse

van Mantgem, P.J.; Schwilk, D.W.

2009-01-01

Fire is an important feature of many forest ecosystems, although the quantification of its effects is compromised by the large scale at which fire occurs and its inherent unpredictability. A recurring problem is the use of subsamples collected within individual burns, potentially resulting in spatially autocorrelated data. Using subsamples from six different fires (and three unburned control areas) we show little evidence for strong spatial autocorrelation either before or after burning for eight measures of forest conditions (both fuels and vegetation). Additionally, including a term for spatially autocorrelated errors provided little improvement for simple linear models contrasting the effects of early versus late season burning. While the effects of spatial autocorrelation should always be examined, it may not always greatly influence assessments of fire effects. If high patch scale variability is common in Sierra Nevada mixed conifer forests, even following more than a century of fire exclusion, treatments designed to encourage further heterogeneity in forest conditions prior to the reintroduction of fire will likely be unnecessary.

Rapid and stable measurement of respiratory rate from Doppler radar signals using time domain autocorrelation model.

PubMed

Sun, Guanghao; Matsui, Takemi

2015-01-01

Noncontact measurement of respiratory rate using Doppler radar will play a vital role in future clinical practice. Doppler radar remotely monitors the tiny chest wall movements induced by respiration activity. The most competitive advantage of this technique is to allow users fully unconstrained with no biological electrode attachments. However, the Doppler radar, unlike other contact-type sensors, is easily affected by the random body movements. In this paper, we proposed a time domain autocorrelation model to process the radar signals for rapid and stable estimation of the respiratory rate. We tested the autocorrelation model on 8 subjects in laboratory, and compared the respiratory rates detected by noncontact radar with reference contact-type respiratory effort belt. Autocorrelation model showed the effects of reducing the random body movement noise added to Doppler radar's respiration signals. Moreover, the respiratory rate can be rapidly calculated from the first main peak in the autocorrelation waveform within 10 s.

Flow chemistry as a discovery tool to access sp2–sp3 cross-coupling reactions via diazo compounds† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc03072a Click here for additional data file.

PubMed Central

Tran, Duc N.; Battilocchio, Claudio; Lou, Shing-Bong; Hawkins, Joel M.

2015-01-01

The work takes advantage of an important feature of flow chemistry, whereby the generation of a transient species (or reactive intermediate) can be followed by a transfer step into another chemical environment, before the intermediate is reacted with a coupling partner. This concept is successfully applied to achieve a room temperature sp2–sp3 cross coupling of boronic acids with diazo compounds, these latter species being generated from hydrazones under flow conditions using MnO2 as the oxidant. PMID:29560199

Early Warning Signals for Abrupt Change Raise False Alarm During Sea Ice Loss

NASA Astrophysics Data System (ADS)

Wagner, T. J. W.; Eisenman, I.

2015-12-01

Uncovering universal early warning signals for critical transitions has become a coveted goal in diverse scientific disciplines, ranging from climate science to financial mathematics. There has been a flurry of recent research proposing such signals, with increasing autocorrelation and increasing variance being among the most widely discussed candidates. A number of studies have suggested that increasing autocorrelation alone may suffice to signal an impending transition, although some others have questioned this. Here, we consider variance and autocorrelation in the context of sea ice loss in an idealized model of the global climate system. The model features no bifurcation, nor increased rate of retreat, as the ice disappears. Nonetheless, the autocorrelation of summer sea ice area is found to increase with diminishing sea ice cover in a global warming scenario. The variance, by contrast, decreases. A simple physical mechanism is proposed to explain the occurrence of increasing autocorrelation but not variance in the model when there is no approaching bifurcation. Additionally, a similar mechanism is shown to allow an increase in both indicators with no physically attainable bifurcation. This implies that relying on autocorrelation and variance as early warning signals can raise false alarms in the climate system, warning of "tipping points" that are not actually there.

Break point on the auto-correlation function of Elsässer variable z- in the super-Alfvénic solar wind fluctuations

NASA Astrophysics Data System (ADS)

Wang, X.; Tu, C. Y.; He, J.; Wang, L.

2017-12-01

It has been a longstanding debate on what the nature of Elsässer variables z- observed in the Alfvénic solar wind is. It is widely believed that z- represents inward propagating Alfvén waves and undergoes non-linear interaction with z+ to produce energy cascade. However, z- variations sometimes show nature of convective structures. Here we present a new data analysis on z- autocorrelation functions to get some definite information on its nature. We find that there is usually a break point on the z- auto-correlation function when the fluctuations show nearly pure Alfvénicity. The break point observed by Helios-2 spacecraft near 0.3 AU is at the first time lag ( 81 s), where the autocorrelation coefficient has the value less than that at zero-time lag by a factor of more than 0.4. The autocorrelation function breaks also appear in the WIND observations near 1 AU. The z- autocorrelation function is separated by the break into two parts: fast decreasing part and slowly decreasing part, which cannot be described in a whole by an exponential formula. The breaks in the z- autocorrelation function may represent that the z- time series are composed of high-frequency white noise and low-frequency apparent structures, which correspond to the flat and steep parts of the function, respectively. This explanation is supported by a simple test with a superposition of an artificial random data series and a smoothed random data series. Since in many cases z- autocorrelation functions do not decrease very quickly at large time lag and cannot be considered as the Lanczos type, no reliable value for correlation-time can be derived. Our results showed that in these cases with high Alfvénicity, z- should not be considered as inward-propagating wave. The power-law spectrum of z+ should be made by fluid turbulence cascade process presented by Kolmogorov.

Global Autocorrelation Scales of the Partial Pressure of Oceanic CO2

NASA Technical Reports Server (NTRS)

Li, Zhen; Adamec, David; Takahashi, Taro; Sutherland, Stewart C.

2004-01-01

A global database of approximately 1.7 million observations of the partial pressure of carbon dioxide in surface ocean waters (pCO2) collected between 1970 and 2003 is used to estimate its spatial autocorrelation structure. The patterns of the lag distance where the autocorrelation exceeds 0.8 is similar to patterns in the spatial distribution of the first baroclinic Rossby radius of deformation indicating that ocean circulation processes play a significant role in determining the spatial variability of pCO2. For example, the global maximum of the distance at which autocorrelations exceed 0.8 averages about 140 km in the equatorial Pacific. Also, the lag distance at which the autocorrelation exceed 0.8 is greater in the vicinity of the Gulf Stream than it is near the Kuroshio, approximately 50 km near the Gulf Stream as opposed to 20 km near the Kuroshio. Separate calculations for times when the sun is north and south of the equator revealed no obvious seasonal dependence of the spatial autocorrelation scales. The pCO2 measurements at Ocean Weather Station (OWS) 'P', in the eastern subarctic Pacific (50 N, 145 W) is the only fixed location where an uninterrupted time series of sufficient length exists to calculate a meaningful temporal autocorrelation function for lags greater than a few days. The estimated temporal autocorrelation function at OWS 'P', is highly variable. A spectral analysis of the longest four pCO2 time series indicates a high level of variability occurring over periods from the atmospheric synoptic to the maximum length of the time series, in this case 42 days. It is likely that a relative peak in variability with a period of 3-6 days is related to atmospheric synoptic period variability and ocean mixing events due to wind stirring. However, the short length of available time series makes identifying temporal relationships between pCO2 and atmospheric or ocean processes problematic.

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures.

PubMed

Haxhimali, Tomorr; Rudd, Robert E; Cabot, William H; Graziani, Frank R

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 10^{25} ions/cc. The motion of 30,000-120,000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. We develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

NASA Astrophysics Data System (ADS)

Haxhimali, Tomorr; Rudd, Robert E.; Cabot, William H.; Graziani, Frank R.

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 1025 ions/cc. The motion of 30 000-120 000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. We develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

Amplitude death and synchronized states in nonlinear time-delay systems coupled through mean-field diffusion

NASA Astrophysics Data System (ADS)

Banerjee, Tanmoy; Biswas, Debabrata

2013-12-01

We explore and experimentally demonstrate the phenomena of amplitude death (AD) and the corresponding transitions through synchronized states that lead to AD in coupled intrinsic time-delayed hyperchaotic oscillators interacting through mean-field diffusion. We identify a novel synchronization transition scenario leading to AD, namely transitions among AD, generalized anticipatory synchronization (GAS), complete synchronization (CS), and generalized lag synchronization (GLS). This transition is mediated by variation of the difference of intrinsic time-delays associated with the individual systems and has no analogue in non-delayed systems or coupled oscillators with coupling time-delay. We further show that, for equal intrinsic time-delays, increasing coupling strength results in a transition from the unsynchronized state to AD state via in-phase (complete) synchronized states. Using Krasovskii-Lyapunov theory, we derive the stability conditions that predict the parametric region of occurrence of GAS, GLS, and CS; also, using a linear stability analysis, we derive the condition of occurrence of AD. We use the error function of proper synchronization manifold and a modified form of the similarity function to provide the quantitative support to GLS and GAS. We demonstrate all the scenarios in an electronic circuit experiment; the experimental time-series, phase-plane plots, and generalized autocorrelation function computed from the experimental time series data are used to confirm the occurrence of all the phenomena in the coupled oscillators.

Islanding detection technique using wavelet energy in grid-connected PV system

NASA Astrophysics Data System (ADS)

Kim, Il Song

2016-08-01

This paper proposes a new islanding detection method using wavelet energy in a grid-connected photovoltaic system. The method detects spectral changes in the higher-frequency components of the point of common coupling voltage and obtains wavelet coefficients by multilevel wavelet analysis. The autocorrelation of the wavelet coefficients can clearly identify islanding detection, even in the variations of the grid voltage harmonics during normal operating conditions. The advantage of the proposed method is that it can detect islanding condition the conventional under voltage/over voltage/under frequency/over frequency methods fail to detect. The theoretical method to obtain wavelet energies is evolved and verified by the experimental result.

The Azimuth Structure of Nuclear Collisions — I

NASA Astrophysics Data System (ADS)

Trainor, Thomas A.; Kettler, David T.

We describe azimuth structure commonly associated with elliptic and directed flow in the context of 2D angular autocorrelations for the purpose of precise separation of so-called nonflow (mainly minijets) from flow. We extend the Fourier-transform description of azimuth structure to include power spectra and autocorrelations related by the Wiener-Khintchine theorem. We analyze several examples of conventional flow analysis in that context and question the relevance of reaction plane estimation to flow analysis. We introduce the 2D angular autocorrelation with examples from data analysis and describe a simulation exercise which demonstrates precise separation of flow and nonflow using the 2D autocorrelation method. We show that an alternative correlation measure based on Pearson's normalized covariance provides a more intuitive measure of azimuth structure.

Spectrum sensing algorithm based on autocorrelation energy in cognitive radio networks

NASA Astrophysics Data System (ADS)

Ren, Shengwei; Zhang, Li; Zhang, Shibing

2016-10-01

Cognitive radio networks have wide applications in the smart home, personal communications and other wireless communication. Spectrum sensing is the main challenge in cognitive radios. This paper proposes a new spectrum sensing algorithm which is based on the autocorrelation energy of signal received. By taking the autocorrelation energy of the received signal as the statistics of spectrum sensing, the effect of the channel noise on the detection performance is reduced. Simulation results show that the algorithm is effective and performs well in low signal-to-noise ratio. Compared with the maximum generalized eigenvalue detection (MGED) algorithm, function of covariance matrix based detection (FMD) algorithm and autocorrelation-based detection (AD) algorithm, the proposed algorithm has 2 11 dB advantage.

Monitoring autocorrelated process: A geometric Brownian motion process approach

NASA Astrophysics Data System (ADS)

Li, Lee Siaw; Djauhari, Maman A.

2013-09-01

Autocorrelated process control is common in today's modern industrial process control practice. The current practice of autocorrelated process control is to eliminate the autocorrelation by using an appropriate model such as Box-Jenkins models or other models and then to conduct process control operation based on the residuals. In this paper we show that many time series are governed by a geometric Brownian motion (GBM) process. Therefore, in this case, by using the properties of a GBM process, we only need an appropriate transformation and model the transformed data to come up with the condition needs in traditional process control. An industrial example of cocoa powder production process in a Malaysian company will be presented and discussed to illustrate the advantages of the GBM approach.

The continuum of hydroclimate variability in western North America during the last millennium

USGS Publications Warehouse

Ault, Toby R.; Cole, Julia E.; Overpeck, Jonathan T.; Pederson, Gregory T.; St. George, Scott; Otto-Bliesner, Bette; Woodhouse, Connie A.; Deser, Clara

2013-01-01

The distribution of climatic variance across the frequency spectrum has substantial importance for anticipating how climate will evolve in the future. Here we estimate power spectra and power laws (ß) from instrumental, proxy, and climate model data to characterize the hydroclimate continuum in western North America (WNA). We test the significance of our estimates of spectral densities and ß against the null hypothesis that they reflect solely the effects of local (non-climate) sources of autocorrelation at the monthly timescale. Although tree-ring based hydroclimate reconstructions are generally consistent with this null hypothesis, values of ß calculated from long-moisture sensitive chronologies (as opposed to reconstructions), and other types of hydroclimate proxies, exceed null expectations. We therefore argue that there is more low-frequency variability in hydroclimate than monthly autocorrelation alone can generate. Coupled model results archived as part of the Climate Model Intercomparison Project 5 (CMIP5) are consistent with the null hypothesis and appear unable to generate variance in hydroclimate commensurate with paleoclimate records. Consequently, at decadal to multidecadal timescales there is more variability in instrumental and proxy data than in the models, suggesting that the risk of prolonged droughts under climate change may be underestimated by CMIP5 simulations of the future.

Floquet spin states in graphene under ac-driven spin-orbit interaction

NASA Astrophysics Data System (ADS)

López, A.; Sun, Z. Z.; Schliemann, J.

2012-05-01

We study the role of periodically driven time-dependent Rashba spin-orbit coupling (RSOC) on a monolayer graphene sample. After recasting the originally 4×4 system of dynamical equations as two time-reversal related two-level problems, the quasienergy spectrum and the related dynamics are investigated via various techniques and approximations. In the static case, the system is gapped at the Dirac point. The rotating wave approximation (RWA) applied to the driven system unphysically preserves this feature, while the Magnus-Floquet approach as well as a numerically exact evaluation of the Floquet equation show that this gap is dynamically closed. In addition, a sizable oscillating pattern of the out-of-plane spin polarization is found in the driven case for states that are completely unpolarized in the static limit. Evaluation of the autocorrelation function shows that the original uniform interference pattern corresponding to time-independent RSOC gets distorted. The resulting structure can be qualitatively explained as a consequence of the transitions induced by the ac driving among the static eigenstates, i.e., these transitions modulate the relative phases that add up to give the quantum revivals of the autocorrelation function. Contrary to the static case, in the driven scenario, quantum revivals (suppressions) are correlated to spin-up (down) phases.

[Spatial pattern of land surface dead combustible fuel load in Huzhong forest area in Great Xing'an Mountains].

PubMed

Liu, Zhi-Hua; Chang, Yu; Chen, Hong-Wei; Zhou, Rui; Jing, Guo-Zhi; Zhang, Hong-Xin; Zhang, Chang-Meng

2008-03-01

By using geo-statistics and based on time-lag classification standard, a comparative study was made on the land surface dead combustible fuels in Huzhong forest area in Great Xing'an Mountains. The results indicated that the first level land surface dead combustible fuel, i. e., 1 h time-lag dead fuel, presented stronger spatial auto-correlation, with an average of 762.35 g x m(-2) and contributing to 55.54% of the total load. Its determining factors were species composition and stand age. The second and third levels land surface dead combustible fuel, i. e., 10 h and 100 h time-lag dead fuels, had a sum of 610.26 g x m(-2), and presented weaker spatial auto-correlation than 1 h time-lag dead fuel. Their determining factor was the disturbance history of forest stand. The complexity and heterogeneity of the factors determining the quality and quantity of forest land surface dead combustible fuels were the main reasons for the relatively inaccurate interpolation. However, the utilization of field survey data coupled with geo-statistics could easily and accurately interpolate the spatial pattern of forest land surface dead combustible fuel loads, and indirectly provide a practical basis for forest management.

The ATLAS diboson resonance in non-supersymmetric SO(10)

DOE PAGES

Evans, Jason L.; Nagata, Natsumi; Olive, Keith A.; ...

2016-02-18

SO(10) grand uni cation accommodates intermediate gauge symmetries with which gauge coupling uni cation can be realized without supersymmetry. In this paper, we discuss the possibility that a new massive gauge boson associated with an intermediate gauge symmetry explains the excess observed in the diboson resonance search recently reported by the ATLAS experiment. The model we find has two intermediate symmetries, SU(4) C Ⓧ SU(2) L Ⓧ SU(2) R and SU(3) C Ⓧ SU(2) L Ⓧ SU(2)R Ⓧ U(1) B-L, where the latter gauge group is broken at the TeV scale. This model achieves gauge coupling uni cation with amore » uni cation scale su fficiently high to avoid proton decay. In addition, this model provides a good dark matter candidates, whose stability is guaranteed by a Z 2 symmetry present after the spontaneous breaking of the intermediate gauge symmetries. In addition, we discuss prospects for testing these models in the forthcoming LHC experiments and dark matter detection experiments.« less

Coupling of oceanic carbon and nitrogen facilitates spatially resolved quantitative reconstruction of nitrate inventories.

PubMed

Glock, Nicolaas; Erdem, Zeynep; Wallmann, Klaus; Somes, Christopher J; Liebetrau, Volker; Schönfeld, Joachim; Gorb, Stanislav; Eisenhauer, Anton

2018-03-23

Anthropogenic impacts are perturbing the global nitrogen cycle via warming effects and pollutant sources such as chemical fertilizers and burning of fossil fuels. Understanding controls on past nitrogen inventories might improve predictions for future global biogeochemical cycling. Here we show the quantitative reconstruction of deglacial bottom water nitrate concentrations from intermediate depths of the Peruvian upwelling region, using foraminiferal pore density. Deglacial nitrate concentrations correlate strongly with downcore δ 13 C, consistent with modern water column observations in the intermediate Pacific, facilitating the use of δ 13 C records as a paleo-nitrate-proxy at intermediate depths and suggesting that the carbon and nitrogen cycles were closely coupled throughout the last deglaciation in the Peruvian upwelling region. Combining the pore density and intermediate Pacific δ 13 C records shows an elevated nitrate inventory of >10% during the Last Glacial Maximum relative to the Holocene, consistent with a δ 13 C-based and δ 15 N-based 3D ocean biogeochemical model and previous box modeling studies.

Evolution of dispersal in spatially and temporally variable environments: The importance of life cycles.

PubMed

Massol, François; Débarre, Florence

2015-07-01

Spatiotemporal variability of the environment is bound to affect the evolution of dispersal, and yet model predictions strongly differ on this particular effect. Recent studies on the evolution of local adaptation have shown that the life cycle chosen to model the selective effects of spatiotemporal variability of the environment is a critical factor determining evolutionary outcomes. Here, we investigate the effect of the order of events in the life cycle on the evolution of unconditional dispersal in a spatially heterogeneous, temporally varying landscape. Our results show that the occurrence of intermediate singular strategies and disruptive selection are conditioned by the temporal autocorrelation of the environment and by the life cycle. Life cycles with dispersal of adults versus dispersal of juveniles, local versus global density regulation, give radically different evolutionary outcomes that include selection for total philopatry, evolutionary bistability, selection for intermediate stable states, and evolutionary branching points. Our results highlight the importance of accounting for life-cycle specifics when predicting the effects of the environment on evolutionarily selected trait values, such as dispersal, as well as the need to check the robustness of model conclusions against modifications of the life cycle. © 2015 The Author(s). Evolution © 2015 The Society for the Study of Evolution.

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

DOE PAGES

Zhang, Qingteng; Bahadur, Divya; Dufresne, Eric M.; ...

2017-10-25

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel, was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel), wave vector, and formation time (t f). We findmore » similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t fs via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.« less

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

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

Zhang, Qingteng; Bahadur, Divya; Dufresne, Eric M.

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel, was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel), wave vector, and formation time (t f). We findmore » similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t fs via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.« less

Autocorrelation structure of convective rainfall in semiarid-arid climate derived from high-resolution X-Band radar estimates

NASA Astrophysics Data System (ADS)

Marra, Francesco; Morin, Efrat

2018-02-01

Small scale rainfall variability is a key factor driving runoff response in fast responding systems, such as mountainous, urban and arid catchments. In this paper, the spatial-temporal autocorrelation structure of convective rainfall is derived with extremely high resolutions (60 m, 1 min) using estimates from an X-Band weather radar recently installed in a semiarid-arid area. The 2-dimensional spatial autocorrelation of convective rainfall fields and the temporal autocorrelation of point-wise and distributed rainfall fields are examined. The autocorrelation structures are characterized by spatial anisotropy, correlation distances 1.5-2.8 km and rarely exceeding 5 km, and time-correlation distances 1.8-6.4 min and rarely exceeding 10 min. The observed spatial variability is expected to negatively affect estimates from rain gauges and microwave links rather than satellite and C-/S-Band radars; conversely, the temporal variability is expected to negatively affect remote sensing estimates rather than rain gauges. The presented results provide quantitative information for stochastic weather generators, cloud-resolving models, dryland hydrologic and agricultural models, and multi-sensor merging techniques.

Inferential precision in single-case time-series data streams: how well does the em procedure perform when missing observations occur in autocorrelated data?

PubMed

Smith, Justin D; Borckardt, Jeffrey J; Nash, Michael R

2012-09-01

The case-based time-series design is a viable methodology for treatment outcome research. However, the literature has not fully addressed the problem of missing observations with such autocorrelated data streams. Mainly, to what extent do missing observations compromise inference when observations are not independent? Do the available missing data replacement procedures preserve inferential integrity? Does the extent of autocorrelation matter? We use Monte Carlo simulation modeling of a single-subject intervention study to address these questions. We find power sensitivity to be within acceptable limits across four proportions of missing observations (10%, 20%, 30%, and 40%) when missing data are replaced using the Expectation-Maximization Algorithm, more commonly known as the EM Procedure (Dempster, Laird, & Rubin, 1977). This applies to data streams with lag-1 autocorrelation estimates under 0.80. As autocorrelation estimates approach 0.80, the replacement procedure yields an unacceptable power profile. The implications of these findings and directions for future research are discussed. Copyright © 2011. Published by Elsevier Ltd.

New approaches for calculating Moran's index of spatial autocorrelation.

PubMed

Chen, Yanguang

2013-01-01

Spatial autocorrelation plays an important role in geographical analysis; however, there is still room for improvement of this method. The formula for Moran's index is complicated, and several basic problems remain to be solved. Therefore, I will reconstruct its mathematical framework using mathematical derivation based on linear algebra and present four simple approaches to calculating Moran's index. Moran's scatterplot will be ameliorated, and new test methods will be proposed. The relationship between the global Moran's index and Geary's coefficient will be discussed from two different vantage points: spatial population and spatial sample. The sphere of applications for both Moran's index and Geary's coefficient will be clarified and defined. One of theoretical findings is that Moran's index is a characteristic parameter of spatial weight matrices, so the selection of weight functions is very significant for autocorrelation analysis of geographical systems. A case study of 29 Chinese cities in 2000 will be employed to validate the innovatory models and methods. This work is a methodological study, which will simplify the process of autocorrelation analysis. The results of this study will lay the foundation for the scaling analysis of spatial autocorrelation.

Asymmetric multiscale multifractal analysis of wind speed signals

NASA Astrophysics Data System (ADS)

Zhang, Xiaonei; Zeng, Ming; Meng, Qinghao

We develop a new method called asymmetric multiscale multifractal analysis (A-MMA) to explore the multifractality and asymmetric autocorrelations of the signals with a variable scale range. Three numerical experiments are provided to demonstrate the effectiveness of our approach. Then, the proposed method is applied to investigate multifractality and asymmetric autocorrelations of difference sequences between wind speed fluctuations with uptrends or downtrends. The results show that these sequences appear to be far more complex and contain abundant fractal dynamics information. Through analyzing the Hurst surfaces of nine difference sequences, we found that all series exhibit multifractal properties and multiscale structures. Meanwhile, the asymmetric autocorrelations are observed in all variable scale ranges and the asymmetry results are of good consistency within a certain spatial range. The sources of multifractality and asymmetry in nine difference series are further discussed using the corresponding shuffled series and surrogate series. We conclude that the multifractality of these series is due to both long-range autocorrelation and broad probability density function, but the major source of multifractality is long-range autocorrelation, and the source of asymmetry is affected by the spatial distance.

Identification of oxidative coupling products of xylenols arising from laboratory-scale phytoremediation.

PubMed

Poerschmann, J; Schultze-Nobre, L; Ebert, R U; Górecki, T

2015-01-01

Oxidative coupling reactions take place during the passage of xylenols through a laboratory-scale helophyte-based constructed wetland system. Typical coupling product groups including tetramethyl-[1,1'-biphenyl] diols and tetramethyl diphenylether monools as stable organic intermediates could be identified by a combination of pre-chromatographic derivatization and GC/MS analysis. Structural assignment of individual analytes was performed by an increment system developed by Zenkevich to pre-calculate retention sequences. The most abundant analyte turned out to be 3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diol, which can be formed by a combination of radicals based on 2,6-xylenol or by an attack of a 2,6-xylenol-based radical on 2,6-xylenol. Organic intermediates originating from oxidative coupling could also be identified in anaerobic constructed wetland systems. This finding suggested the presence of (at least partly) oxic conditions in the rhizosphere. Copyright © 2014 Elsevier Ltd. All rights reserved.

Microsystem enabled photovoltaic modules and systems

DOEpatents

Nielson, Gregory N; Sweatt, William C; Okandan, Murat

2015-05-12

A microsystem enabled photovoltaic (MEPV) module including: an absorber layer; a fixed optic layer coupled to the absorber layer; a translatable optic layer; a translation stage coupled between the fixed and translatable optic layers; and a motion processor electrically coupled to the translation stage to controls motion of the translatable optic layer relative to the fixed optic layer. The absorber layer includes an array of photovoltaic (PV) elements. The fixed optic layer includes an array of quasi-collimating (QC) micro-optical elements designed and arranged to couple incident radiation from an intermediate image formed by the translatable optic layer into one of the PV elements such that it is quasi-collimated. The translatable optic layer includes an array of focusing micro-optical elements corresponding to the QC micro-optical element array. Each focusing micro-optical element is designed to produce a quasi-telecentric intermediate image from substantially collimated radiation incident within a predetermined field of view.

Adiabatic elimination for systems with inertia driven by compound Poisson colored noise.

PubMed

Li, Tiejun; Min, Bin; Wang, Zhiming

2014-02-01

We consider the dynamics of systems driven by compound Poisson colored noise in the presence of inertia. We study the limit when the frictional relaxation time and the noise autocorrelation time both tend to zero. We show that the Itô and Marcus stochastic calculuses naturally arise depending on these two time scales, and an extra intermediate type occurs when the two time scales are comparable. This leads to three different limiting regimes which are supported by numerical simulations. Furthermore, we establish that when the resulting compound Poisson process tends to the Wiener process in the frequent jump limit the Itô and Marcus calculuses, respectively, tend to the classical Itô and Stratonovich calculuses for Gaussian white noise, and the crossover type calculus tends to a crossover between the Itô and Stratonovich calculuses. Our results would be very helpful for understanding relevant experiments when jump type noise is involved.

On signals of phase transitions in salmon population dynamics

PubMed Central

Krkošek, Martin; Drake, John M.

2014-01-01

Critical slowing down (CSD) reflects the decline in resilience of equilibria near a bifurcation and may reveal early warning signals (EWS) of ecological phase transitions. We studied CSD in the recruitment dynamics of 120 stocks of three Pacific salmon (Oncorhynchus spp.) species in relation to critical transitions in fishery models. Pink salmon (Oncorhynchus gorbuscha) exhibited increased variability and autocorrelation in populations that had a growth parameter, r, close to zero, consistent with EWS of extinction. However, models and data for sockeye salmon (Oncorhynchus nerka) indicate that portfolio effects from heterogeneity in age-at-maturity may obscure EWS. Chum salmon (Oncorhynchus keta) show intermediate results. The data do not reveal EWS of Ricker-type bifurcations that cause oscillations and chaos at high r. These results not only provide empirical support for CSD in some ecological systems, but also indicate that portfolio effects of age structure may conceal EWS of some critical transitions. PMID:24759855

Accounting for Non-Gaussian Sources of Spatial Correlation in Parametric Functional Magnetic Resonance Imaging Paradigms II: A Method to Obtain First-Level Analysis Residuals with Uniform and Gaussian Spatial Autocorrelation Function and Independent and Identically Distributed Time-Series.

PubMed

Gopinath, Kaundinya; Krishnamurthy, Venkatagiri; Lacey, Simon; Sathian, K

2018-02-01

In a recent study Eklund et al. have shown that cluster-wise family-wise error (FWE) rate-corrected inferences made in parametric statistical method-based functional magnetic resonance imaging (fMRI) studies over the past couple of decades may have been invalid, particularly for cluster defining thresholds less stringent than p < 0.001; principally because the spatial autocorrelation functions (sACFs) of fMRI data had been modeled incorrectly to follow a Gaussian form, whereas empirical data suggest otherwise. Hence, the residuals from general linear model (GLM)-based fMRI activation estimates in these studies may not have possessed a homogenously Gaussian sACF. Here we propose a method based on the assumption that heterogeneity and non-Gaussianity of the sACF of the first-level GLM analysis residuals, as well as temporal autocorrelations in the first-level voxel residual time-series, are caused by unmodeled MRI signal from neuronal and physiological processes as well as motion and other artifacts, which can be approximated by appropriate decompositions of the first-level residuals with principal component analysis (PCA), and removed. We show that application of this method yields GLM residuals with significantly reduced spatial correlation, nearly Gaussian sACF and uniform spatial smoothness across the brain, thereby allowing valid cluster-based FWE-corrected inferences based on assumption of Gaussian spatial noise. We further show that application of this method renders the voxel time-series of first-level GLM residuals independent, and identically distributed across time (which is a necessary condition for appropriate voxel-level GLM inference), without having to fit ad hoc stochastic colored noise models. Furthermore, the detection power of individual subject brain activation analysis is enhanced. This method will be especially useful for case studies, which rely on first-level GLM analysis inferences.

Lifetime enhancement for multiphoton absorption in intermediate band solar cells

NASA Astrophysics Data System (ADS)

Bezerra, Anibal T.; Studart, Nelson

2017-08-01

A semiconductor structure consisting of two coupled quantum wells embedded into the intrinsic region of a p-i-n junction is proposed as an intermediate band solar cell with a photon ratchet state, which would lead to increasing the cell efficiency. The conduction subband of the right-hand side quantum well works as the intermediated band, whereas the excited conduction subband of the left-hand side quantum well operates as the ratchet state. The photoelectrons in the intermediate band are scattered through the thin wells barrier and accumulated into the ratchet subband. A rate equation model for describing the charge transport properties is presented. The efficiency of the current generation is analyzed by studying the occupation of the wells subbands, taking into account the charge dynamic behavior provided by the electrical contacts connected to the cell. The current generation efficiency depends essentially from the relations between the generation, recombination rates and the scattering rate to the ratchet state. The inclusion of the ratchet states led to both an increase and a decrease in the cell current depending on the transition rates. This suggests that the coupling between the intermediate band and the ratchet state is a key point in developing an efficient solar cell.

Field test comparison of an autocorrelation technique for determining grain size using a digital 'beachball' camera versus traditional methods

USGS Publications Warehouse

Barnard, P.L.; Rubin, D.M.; Harney, J.; Mustain, N.

2007-01-01

This extensive field test of an autocorrelation technique for determining grain size from digital images was conducted using a digital bed-sediment camera, or 'beachball' camera. Using 205 sediment samples and >1200 images from a variety of beaches on the west coast of the US, grain size ranging from sand to granules was measured from field samples using both the autocorrelation technique developed by Rubin [Rubin, D.M., 2004. A simple autocorrelation algorithm for determining grain size from digital images of sediment. Journal of Sedimentary Research, 74(1): 160-165.] and traditional methods (i.e. settling tube analysis, sieving, and point counts). To test the accuracy of the digital-image grain size algorithm, we compared results with manual point counts of an extensive image data set in the Santa Barbara littoral cell. Grain sizes calculated using the autocorrelation algorithm were highly correlated with the point counts of the same images (r2 = 0.93; n = 79) and had an error of only 1%. Comparisons of calculated grain sizes and grain sizes measured from grab samples demonstrated that the autocorrelation technique works well on high-energy dissipative beaches with well-sorted sediment such as in the Pacific Northwest (r2 ??? 0.92; n = 115). On less dissipative, more poorly sorted beaches such as Ocean Beach in San Francisco, results were not as good (r2 ??? 0.70; n = 67; within 3% accuracy). Because the algorithm works well compared with point counts of the same image, the poorer correlation with grab samples must be a result of actual spatial and vertical variability of sediment in the field; closer agreement between grain size in the images and grain size of grab samples can be achieved by increasing the sampling volume of the images (taking more images, distributed over a volume comparable to that of a grab sample). In all field tests the autocorrelation method was able to predict the mean and median grain size with ???96% accuracy, which is more than adequate for the majority of sedimentological applications, especially considering that the autocorrelation technique is estimated to be at least 100 times faster than traditional methods.

Dual Expander Cycle Rocket Engine with an Intermediate, Closed-cycle Heat Exchanger

NASA Technical Reports Server (NTRS)

Greene, William D. (Inventor)

2008-01-01

A dual expander cycle (DEC) rocket engine with an intermediate closed-cycle heat exchanger is provided. A conventional DEC rocket engine has a closed-cycle heat exchanger thermally coupled thereto. The heat exchanger utilizes heat extracted from the engine's fuel circuit to drive the engine's oxidizer turbomachinery.

Four-Photon Stark Induced Ladder Climbing Prepares Large Ensemble of H2in Selected High Lying Vibrational Levels

NASA Astrophysics Data System (ADS)

Mukherjee, Nandini; Perreault, William; Zare, Richard

2017-04-01

To selectively prepare highly vibrationally excited quantum states of molecules like H2, we present a novel multi-photon ladder-climbing technique where the successive rungs of the ladder are connected by Stark-induced adiabatic Raman passage (SARP). Previously, we have demonstrated that SARP achieves complete population transfer from the v = 0 to the v = 1 and v = 4 levels of H2. We show here that SARP can be generalized into a continuously coupled, multiphoton adiabatic passage which uses one or more intermediate states having strong Raman coupling to access highly vibrationally excited states weakly coupled to the ground state. As an example, we consider the case of four-photon coherent excitation to high vibrational levels of H2 via an intermediate level coupled to both the initial and target levels by two-photon SARP. Using a sequence of commercially available single mode, nanosecond lasers, a pump pulse partially overlapping with two Stokes pulses, we show that the complete population of v = 0 can be selectively transferred to the most weakly coupled v = 6 and v = 9 vibrational levels of H2, without leaving any population stranded in the intermediate level. The present method provides a practical way of generating an entangled pair of fragments without resorting to an ultracold system. This work has been supported by US Army Research Office under ARO Grant No. W911NF-16-1-1061.

Studies of the micromorphology of sputtered TiN thin films by autocorrelation techniques

NASA Astrophysics Data System (ADS)

Smagoń, Kamil; Stach, Sebastian; Ţălu, Ştefan; Arman, Ali; Achour, Amine; Luna, Carlos; Ghobadi, Nader; Mardani, Mohsen; Hafezi, Fatemeh; Ahmadpourian, Azin; Ganji, Mohsen; Grayeli Korpi, Alireza

2017-12-01

Autocorrelation techniques are crucial tools for the study of the micromorphology of surfaces: They provide the description of anisotropic properties and the identification of repeated patterns on the surface, facilitating the comparison of samples. In the present investigation, some fundamental concepts of these techniques including the autocorrelation function and autocorrelation length have been reviewed and applied in the study of titanium nitride thin films by atomic force microscopy (AFM). The studied samples were grown on glass substrates by reactive magnetron sputtering at different substrate temperatures (from 25 {}°C to 400 {}°C , and their micromorphology was studied by AFM. The obtained AFM data were analyzed using MountainsMap Premium software obtaining the correlation function, the structure of isotropy and the spatial parameters according to ISO 25178 and EUR 15178N. These studies indicated that the substrate temperature during the deposition process is an important parameter to modify the micromorphology of sputtered TiN thin films and to find optimized surface properties. For instance, the autocorrelation length exhibited a maximum value for the sample prepared at a substrate temperature of 300 {}°C , and the sample obtained at 400 {}°C presented a maximum angle of the direction of the surface structure.

Decorrelation scales for Arctic Ocean hydrography - Part I: Amerasian Basin

NASA Astrophysics Data System (ADS)

Sumata, Hiroshi; Kauker, Frank; Karcher, Michael; Rabe, Benjamin; Timmermans, Mary-Louise; Behrendt, Axel; Gerdes, Rüdiger; Schauer, Ursula; Shimada, Koji; Cho, Kyoung-Ho; Kikuchi, Takashi

2018-03-01

Any use of observational data for data assimilation requires adequate information of their representativeness in space and time. This is particularly important for sparse, non-synoptic data, which comprise the bulk of oceanic in situ observations in the Arctic. To quantify spatial and temporal scales of temperature and salinity variations, we estimate the autocorrelation function and associated decorrelation scales for the Amerasian Basin of the Arctic Ocean. For this purpose, we compile historical measurements from 1980 to 2015. Assuming spatial and temporal homogeneity of the decorrelation scale in the basin interior (abyssal plain area), we calculate autocorrelations as a function of spatial distance and temporal lag. The examination of the functional form of autocorrelation in each depth range reveals that the autocorrelation is well described by a Gaussian function in space and time. We derive decorrelation scales of 150-200 km in space and 100-300 days in time. These scales are directly applicable to quantify the representation error, which is essential for use of ocean in situ measurements in data assimilation. We also describe how the estimated autocorrelation function and decorrelation scale should be applied for cost function calculation in a data assimilation system.

High Frequency Sampling of TTL Pulses on a Raspberry Pi for Diffuse Correlation Spectroscopy Applications.

PubMed

Tivnan, Matthew; Gurjar, Rajan; Wolf, David E; Vishwanath, Karthik

2015-08-12

Diffuse Correlation Spectroscopy (DCS) is a well-established optical technique that has been used for non-invasive measurement of blood flow in tissues. Instrumentation for DCS includes a correlation device that computes the temporal intensity autocorrelation of a coherent laser source after it has undergone diffuse scattering through a turbid medium. Typically, the signal acquisition and its autocorrelation are performed by a correlation board. These boards have dedicated hardware to acquire and compute intensity autocorrelations of rapidly varying input signal and usually are quite expensive. Here we show that a Raspberry Pi minicomputer can acquire and store a rapidly varying time-signal with high fidelity. We show that this signal collected by a Raspberry Pi device can be processed numerically to yield intensity autocorrelations well suited for DCS applications. DCS measurements made using the Raspberry Pi device were compared to those acquired using a commercial hardware autocorrelation board to investigate the stability, performance, and accuracy of the data acquired in controlled experiments. This paper represents a first step toward lowering the instrumentation cost of a DCS system and may offer the potential to make DCS become more widely used in biomedical applications.

High Frequency Sampling of TTL Pulses on a Raspberry Pi for Diffuse Correlation Spectroscopy Applications

PubMed Central

Tivnan, Matthew; Gurjar, Rajan; Wolf, David E.; Vishwanath, Karthik

2015-01-01

Diffuse Correlation Spectroscopy (DCS) is a well-established optical technique that has been used for non-invasive measurement of blood flow in tissues. Instrumentation for DCS includes a correlation device that computes the temporal intensity autocorrelation of a coherent laser source after it has undergone diffuse scattering through a turbid medium. Typically, the signal acquisition and its autocorrelation are performed by a correlation board. These boards have dedicated hardware to acquire and compute intensity autocorrelations of rapidly varying input signal and usually are quite expensive. Here we show that a Raspberry Pi minicomputer can acquire and store a rapidly varying time-signal with high fidelity. We show that this signal collected by a Raspberry Pi device can be processed numerically to yield intensity autocorrelations well suited for DCS applications. DCS measurements made using the Raspberry Pi device were compared to those acquired using a commercial hardware autocorrelation board to investigate the stability, performance, and accuracy of the data acquired in controlled experiments. This paper represents a first step toward lowering the instrumentation cost of a DCS system and may offer the potential to make DCS become more widely used in biomedical applications. PMID:26274961

New Approaches for Calculating Moran’s Index of Spatial Autocorrelation

PubMed Central

Chen, Yanguang

2013-01-01

Spatial autocorrelation plays an important role in geographical analysis; however, there is still room for improvement of this method. The formula for Moran’s index is complicated, and several basic problems remain to be solved. Therefore, I will reconstruct its mathematical framework using mathematical derivation based on linear algebra and present four simple approaches to calculating Moran’s index. Moran’s scatterplot will be ameliorated, and new test methods will be proposed. The relationship between the global Moran’s index and Geary’s coefficient will be discussed from two different vantage points: spatial population and spatial sample. The sphere of applications for both Moran’s index and Geary’s coefficient will be clarified and defined. One of theoretical findings is that Moran’s index is a characteristic parameter of spatial weight matrices, so the selection of weight functions is very significant for autocorrelation analysis of geographical systems. A case study of 29 Chinese cities in 2000 will be employed to validate the innovatory models and methods. This work is a methodological study, which will simplify the process of autocorrelation analysis. The results of this study will lay the foundation for the scaling analysis of spatial autocorrelation. PMID:23874592

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

DOE PAGES

Haxhimali, Tomorr; Rudd, Robert E.; Cabot, William H.; ...

2015-11-24

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100–500 eV and a number density of 10 25 ions/cc. The motion of 30 000–120 000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function,more » a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high- Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. Here, we develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. Finally, this hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.« less

Analysis of data from NASA B-57B gust gradient program

NASA Technical Reports Server (NTRS)

Frost, W.; Lin, M. C.; Chang, H. P.; Ringnes, E.

1985-01-01

Statistical analysis of the turbulence measured in flight 6 of the NASA B-57B over Denver, Colorado, from July 7 to July 23, 1982 included the calculations of average turbulence parameters, integral length scales, probability density functions, single point autocorrelation coefficients, two point autocorrelation coefficients, normalized autospectra, normalized two point autospectra, and two point cross sectra for gust velocities. The single point autocorrelation coefficients were compared with the theoretical model developed by von Karman. Theoretical analyses were developed which address the effects spanwise gust distributions, using two point spatial turbulence correlations.

Testing Pairwise Association between Spatially Autocorrelated Variables: A New Approach Using Surrogate Lattice Data

PubMed Central

Deblauwe, Vincent; Kennel, Pol; Couteron, Pierre

2012-01-01

Background Independence between observations is a standard prerequisite of traditional statistical tests of association. This condition is, however, violated when autocorrelation is present within the data. In the case of variables that are regularly sampled in space (i.e. lattice data or images), such as those provided by remote-sensing or geographical databases, this problem is particularly acute. Because analytic derivation of the null probability distribution of the test statistic (e.g. Pearson's r) is not always possible when autocorrelation is present, we propose instead the use of a Monte Carlo simulation with surrogate data. Methodology/Principal Findings The null hypothesis that two observed mapped variables are the result of independent pattern generating processes is tested here by generating sets of random image data while preserving the autocorrelation function of the original images. Surrogates are generated by matching the dual-tree complex wavelet spectra (and hence the autocorrelation functions) of white noise images with the spectra of the original images. The generated images can then be used to build the probability distribution function of any statistic of association under the null hypothesis. We demonstrate the validity of a statistical test of association based on these surrogates with both actual and synthetic data and compare it with a corrected parametric test and three existing methods that generate surrogates (randomization, random rotations and shifts, and iterative amplitude adjusted Fourier transform). Type I error control was excellent, even with strong and long-range autocorrelation, which is not the case for alternative methods. Conclusions/Significance The wavelet-based surrogates are particularly appropriate in cases where autocorrelation appears at all scales or is direction-dependent (anisotropy). We explore the potential of the method for association tests involving a lattice of binary data and discuss its potential for validation of species distribution models. An implementation of the method in Java for the generation of wavelet-based surrogates is available online as supporting material. PMID:23144961

Development of a local size hierarchy causes regular spacing of trees in an even-aged Abies forest: analyses using spatial autocorrelation and the mark correlation function.

PubMed

Suzuki, Satoshi N; Kachi, Naoki; Suzuki, Jun-Ichirou

2008-09-01

During the development of an even-aged plant population, the spatial distribution of individuals often changes from a clumped pattern to a random or regular one. The development of local size hierarchies in an Abies forest was analysed for a period of 47 years following a large disturbance in 1959. In 1980 all trees in an 8 x 8 m plot were mapped and their height growth after the disturbance was estimated. Their mortality and growth were then recorded at 1- to 4-year intervals between 1980 and 2006. Spatial distribution patterns of trees were analysed by the pair correlation function. Spatial correlations between tree heights were analysed with a spatial autocorrelation function and the mark correlation function. The mark correlation function was able to detect a local size hierarchy that could not be detected by the spatial autocorrelation function alone. The small-scale spatial distribution pattern of trees changed from clumped to slightly regular during the 47 years. Mortality occurred in a density-dependent manner, which resulted in regular spacing between trees after 1980. The spatial autocorrelation and mark correlation functions revealed the existence of tree patches consisting of large trees at the initial stage. Development of a local size hierarchy was detected within the first decade after the disturbance, although the spatial autocorrelation was not negative. Local size hierarchies that developed persisted until 2006, and the spatial autocorrelation became negative at later stages (after about 40 years). This is the first study to detect local size hierarchies as a prelude to regular spacing using the mark correlation function. The results confirm that use of the mark correlation function together with the spatial autocorrelation function is an effective tool to analyse the development of a local size hierarchy of trees in a forest.

Crustal thickness across the Trans-European Suture Zone from ambient noise autocorrelations

NASA Astrophysics Data System (ADS)

Becker, G.; Knapmeyer-Endrun, B.

2018-02-01

We derive autocorrelations from ambient seismic noise to image the reflectivity of the subsurface and to extract the Moho depth beneath the stations for two different data sets in Central Europe. The autocorrelations are calculated by smoothing the spectrum of the data in order to suppress high amplitude, narrow-band signals of industrial origin, applying a phase autocorrelation algorithm and time-frequency domain phase-weighted stacking. The stacked autocorrelation results are filtered and analysed predominantly in the frequency range of 1-2 Hz. Moho depth is automatically picked inside uncertainty windows obtained from prior information. The processing scheme we developed is applied to data from permanent seismic stations located in different geological provinces across Europe, with varying Moho depths between 25 and 50 km, and to the mainly short period temporary PASSEQ stations along seismic profile POLONAISE P4. The autocorrelation results are spatially and temporarily stable, but show a clear correlation with the existence of cultural noise. On average, a minimum of six months of data is needed to obtain stable results. The obtained Moho depth results are in good agreement with the subsurface model provided by seismic profiling, receiver function estimates and the European Moho depth map. In addition to extracting the Moho depth, it is possible to identify an intracrustal layer along the profile, again closely matching the seismic model. For more than half of the broad-band stations, another change in reflectivity within the mantle is observed and can be correlated with the lithosphere-asthenosphere boundary to the west and a mid-lithospheric discontinuity beneath the East European Craton. With the application of the developed autocorrelation processing scheme to different stations with varying crustal thicknesses, it is shown that Moho depth can be extracted independent of subsurface structure, when station coverage is low, when no strong seismic sources are present, and when only limited amounts of data are available.

Autocorrelation of location estimates and the analysis of radiotracking data

USGS Publications Warehouse

Otis, D.L.; White, Gary C.

1999-01-01

The wildlife literature has been contradictory about the importance of autocorrelation in radiotracking data used for home range estimation and hypothesis tests of habitat selection. By definition, the concept of a home range involves autocorrelated movements, but estimates or hypothesis tests based on sampling designs that predefine a time frame of interest, and that generate representative samples of an animal's movement during this time frame, should not be affected by length of the sampling interval and autocorrelation. Intensive sampling of the individual's home range and habitat use during the time frame of the study leads to improved estimates for the individual, but use of location estimates as the sample unit to compare across animals is pseudoreplication. We therefore recommend against use of habitat selection analysis techniques that use locations instead of individuals as the sample unit. We offer a general outline for sampling designs for radiotracking studies.

Assessing the significance of global and local correlations under spatial autocorrelation: a nonparametric approach.

PubMed

Viladomat, Júlia; Mazumder, Rahul; McInturff, Alex; McCauley, Douglas J; Hastie, Trevor

2014-06-01

We propose a method to test the correlation of two random fields when they are both spatially autocorrelated. In this scenario, the assumption of independence for the pair of observations in the standard test does not hold, and as a result we reject in many cases where there is no effect (the precision of the null distribution is overestimated). Our method recovers the null distribution taking into account the autocorrelation. It uses Monte-Carlo methods, and focuses on permuting, and then smoothing and scaling one of the variables to destroy the correlation with the other, while maintaining at the same time the initial autocorrelation. With this simulation model, any test based on the independence of two (or more) random fields can be constructed. This research was motivated by a project in biodiversity and conservation in the Biology Department at Stanford University. © 2014, The International Biometric Society.

General simulation algorithm for autocorrelated binary processes.

PubMed

Serinaldi, Francesco; Lombardo, Federico

2017-02-01

The apparent ubiquity of binary random processes in physics and many other fields has attracted considerable attention from the modeling community. However, generation of binary sequences with prescribed autocorrelation is a challenging task owing to the discrete nature of the marginal distributions, which makes the application of classical spectral techniques problematic. We show that such methods can effectively be used if we focus on the parent continuous process of beta distributed transition probabilities rather than on the target binary process. This change of paradigm results in a simulation procedure effectively embedding a spectrum-based iterative amplitude-adjusted Fourier transform method devised for continuous processes. The proposed algorithm is fully general, requires minimal assumptions, and can easily simulate binary signals with power-law and exponentially decaying autocorrelation functions corresponding, for instance, to Hurst-Kolmogorov and Markov processes. An application to rainfall intermittency shows that the proposed algorithm can also simulate surrogate data preserving the empirical autocorrelation.

Method and apparatus for in-situ characterization of energy storage and energy conversion devices

DOEpatents

Christophersen, Jon P [Idaho Falls, ID; Motloch, Chester G [Idaho Falls, ID; Morrison, John L [Butte, MT; Albrecht, Weston [Layton, UT

2010-03-09

Disclosed are methods and apparatuses for determining an impedance of an energy-output device using a random noise stimulus applied to the energy-output device. A random noise signal is generated and converted to a random noise stimulus as a current source correlated to the random noise signal. A bias-reduced response of the energy-output device to the random noise stimulus is generated by comparing a voltage at the energy-output device terminal to an average voltage signal. The random noise stimulus and bias-reduced response may be periodically sampled to generate a time-varying current stimulus and a time-varying voltage response, which may be correlated to generate an autocorrelated stimulus, an autocorrelated response, and a cross-correlated response. Finally, the autocorrelated stimulus, the autocorrelated response, and the cross-correlated response may be combined to determine at least one of impedance amplitude, impedance phase, and complex impedance.

Data Analysis Methods for Synthetic Polymer Mass Spectrometry: Autocorrelation

PubMed Central

Wallace, William E.; Guttman, Charles M.

2002-01-01

Autocorrelation is shown to be useful in describing the periodic patterns found in high- resolution mass spectra of synthetic polymers. Examples of this usefulness are described for a simple linear homopolymer to demonstrate the method fundamentals, a condensation polymer to demonstrate its utility in understanding complex spectra with multiple repeating patterns on different mass scales, and a condensation copolymer to demonstrate how it can elegantly and efficiently reveal unexpected phenomena. It is shown that using autocorrelation to determine where the signal devolves into noise can be useful in determining molecular mass distributions of synthetic polymers, a primary focus of the NIST synthetic polymer mass spectrometry effort. The appendices describe some of the effects of transformation from time to mass space when time-of-flight mass separation is used, as well as the effects of non-trivial baselines on the autocorrelation function. PMID:27446716

Lévy flights, autocorrelation, and slow convergence

NASA Astrophysics Data System (ADS)

Figueiredo, Annibal; Gleria, Iram; Matsushita, Raul; Da Silva, Sergio

2004-06-01

Previously we have put forward that the sluggish convergence of truncated Lévy flights to a Gaussian (Phys. Rev. Lett. 73 (1994) 2946) together with the scaling power laws in their probability of return to the origin (Nature 376 (1995) 46) can be explained by autocorrelation in data (Physica A 323 (2003) 601; Phys. Lett. A 315 (2003) 51). A purpose of this paper is to improve and enlarge the scope of such a result. The role of the autocorrelations in the convergence process as well as the problem of establishing the distance of a given distribution to the Gaussian are analyzed in greater detail. We show that whereas power laws in the second moment can still be explained by linear correlation of pairs, sluggish convergence can now emerge from nonlinear autocorrelations. Our approach is exemplified with data from the British pound-US dollar exchange rate.

Structural relaxation in supercooled orthoterphenyl.

PubMed

Chong, S-H; Sciortino, F

2004-05-01

We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better understanding of structural relaxation in orthoterphenyl. We pay special attention to the wave number dependence of the collective dynamics. It is shown that the simulation results for the model share many features with experimental data for real system, and that MCT captures the simulation results at the semiquantitative level except for intermediate wave numbers connected to the overall size of the molecule. Theoretical results at the intermediate wave number region are found to be improved by taking into account the spatial correlation of the molecule's geometrical center. This supports the idea that unusual dynamical properties at the intermediate wave numbers, reported previously in simulation studies for the model and discernible in coherent neutron-scattering experimental data, are basically due to the coupling of the rotational motion to the geometrical-center dynamics. However, there still remain qualitative as well as quantitative discrepancies between theoretical prediction and corresponding simulation results at the intermediate wave numbers, which call for further theoretical investigation.

Rayleigh scattering in an emitter-nanofiber-coupling system

NASA Astrophysics Data System (ADS)

Tang, Shui-Jing; Gao, Fei; Xu, Da; Li, Yan; Gong, Qihuang; Xiao, Yun-Feng

2017-04-01

Scattering is a general process in both fundamental and applied physics. In this paper, we investigate Rayleigh scattering of a solid-state-emitter coupled to a nanofiber, by S -matrix-like theory in k -space description. Under this model, both Rayleigh scattering and dipole interaction are studied between a two-level artificial atom embedded in a nanocrystal and fiber modes (guided and radiation modes). It is found that Rayleigh scattering plays a critical role in the transport properties and quantum statistics of photons. On the one hand, Rayleigh scattering produces the transparency in the optical transmitted field of the nanofiber, accompanied by the change of atomic phase, population, and frequency shift. On the other hand, the interference between two kinds of scattering fields by Rayleigh scattering and dipole transition modifies the photon statistics (second-order autocorrelation function) of output fields, showing a strong wavelength dependence. This study provides guidance for the solid-state emitter acting as a single-photon source and can be extended to explore the scattering effect in many-body physics.

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

PubMed

Nascimento, Daniel R; DePrince, A Eugene

2017-07-06

An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

Learning a stick-balancing task involves task-specific coupling between posture and hand displacements.

PubMed

Cluff, Tyler; Boulet, Jason; Balasubramaniam, Ramesh

2011-08-01

Theories of motor learning argue that the acquisition of novel motor skills requires a task-specific organization of sensory and motor subsystems. We examined task-specific coupling between motor subsystems as subjects learned a novel stick-balancing task. We focused on learning-induced changes in finger movements and body sway and investigated the effect of practice on their coupling. Eight subjects practiced balancing a cylindrical wooden stick for 30 min a day during a 20 day learning period. Finger movements and center of pressure trajectories were recorded in every fifth practice session (4 in total) using a ten camera VICON motion capture system interfaced with two force platforms. Motor learning was quantified using average balancing trial lengths, which increased with practice and confirmed that subjects learned the task. Nonlinear time series and phase space reconstruction methods were subsequently used to investigate changes in the spatiotemporal properties of finger movements, body sway and their progressive coupling. Systematic increases in subsystem coupling were observed despite reduced autocorrelation and differences in the temporal properties of center of pressure and finger trajectories. The average duration of these coupled trajectories increased systematically across the learning period. In short, the abrupt transition between coupled and decoupled subsystem dynamics suggested that stick balancing is regulated by a hierarchical control mechanism that switches from collective to independent control of the finger and center of pressure. In addition to traditional measures of motor performance, dynamical analyses revealed changes in motor subsystem organization that occurred when subjects learned a novel stick-balancing task.

Synthesis of Formate Esters and Formamides Using an Au/TiO2-Catalyzed Aerobic Oxidative Coupling of Paraformaldehyde

PubMed Central

Metaxas, Ioannis; Vasilikogiannaki, Eleni

2017-01-01

A simple method for the synthesis of formate esters and formamides is presented based on the Au/TiO2-catalyzed aerobic oxidative coupling between alcohols or amines and formaldehyde. The suitable form of formaldehyde is paraformaldehyde, as cyclic trimeric 1,3,5-trioxane is inactive. The reaction proceeds via the formation of an intermediate hemiacetal or hemiaminal, respectively, followed by the Au nanoparticle-catalyzed aerobic oxidation of the intermediate. Typically, the oxidative coupling between formaldehyde (2 equiv) and amines occurs quantitatively at room temperature within 4 h, and there is no need to add a base as in analogous coupling reactions. The oxidative coupling between formaldehyde (typically 3 equiv) and alcohols is unprecedented and occurs more slowly, yet in good to excellent yields and selectivity. Minor side-products (2–12%) from the acetalization of formaldehyde by the alcohol are also formed. The catalyst is recyclable and can be reused after a simple filtration in five consecutive runs with a small loss of activity. PMID:29231853

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

Chilese, Francis C.; Torczynski, John R.; Garcia, Rudy

An apparatus for use with extreme ultraviolet (EUV) light comprising A) a duct having a first end opening, a second end opening and an intermediate opening intermediate the first end opening the second end opening, B) an optical component disposed to receive EUV light from the second end opening or to send light through the second end opening, and C) a source of low pressure gas at a first pressure to flow through the duct, the gas having a high transmission of EUV light, fluidly coupled to the intermediate opening. In addition to or rather than gas flow the apparatusmore » may have A) a low pressure gas with a heat control unit thermally coupled to at least one of the duct and the optical component and/or B) a voltage device to generate voltage between a first portion and a second portion of the duet with a grounded insulative portion therebetween.« less

Reformulation of time-convolutionless mode-coupling theory near the glass transition

NASA Astrophysics Data System (ADS)

Tokuyama, Michio

2017-10-01

The time-convolutionless mode-coupling theory (TMCT) recently proposed is reformulated under the condition that one of two approximations, which have been used to formulate the original TMCT in addition to the MCT approximations done on a derivation of nonlinear memory function in terms of the intermediate-scattering function, is not employed because it causes unphysical results for intermediate times. The improved TMCT equation is then derived consistently under another approximation. It is first checked that the ergodic to non-ergodic transition obtained by a new equation is exactly the same as that obtained by an old one because the long-time dynamics of both equations coincides with each other. However, it is emphasized that a difference between them appears in the intermediate-time dynamics of physical quantities. Such a difference is explored numerically in the dynamics of a non-Gaussian parameter by employing the Percus-Yevick static structure factor to calculate the nonlinear memory function.

Gradient Flow and Scale Setting on MILC HISQ Ensembles

DOE PAGES

Bazavov, A.; Bernard, C.; Brown, N.; ...

2016-05-25

We report on a scale determination with gradient-flow techniques on the N f = 2 + 1 + 1 HISQ ensembles generated by the MILC collaboration. The ensembles include four lattice spacings, ranging from approximately 0.15 to 0.06 fm, and both physical and unphysical values of the quark masses. The scales p √t 0/a and w 0/a and their tree-level improvements,√t 0;imp and w 0;imp, are computed on each ensemble using Symanzik ow and the cloverleaf definition of the energy density E. Using a combination of continuum chiral perturbation theory and a Taylor-series ansatz for the lattice-spacing and strong-coupling dependence,more » the results are simultaneously extrapolated to the continuum and interpolated to physical quark masses. We also determine the scales p t 0 = 0:1416( +8 -5) fm and w 0 = 0:1717( +12 -11) fm, where the errors are sums, in quadrature, of statistical and all systematic errors. The precision of w 0 and √t 0 is comparable to or more precise than the best previous estimates, respectively. We also find the continuum mass-dependence of w 0 that will be useful for estimating the scales of other ensembles. Furthermore, we estimate the integrated autocorrelation length of . For long flow times, the autocorrelation length of appears to be comparable to or smaller than that of the topological charge.« less

Coarse-grained modeling of polyethylene melts: Effect on dynamics

DOE PAGES

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

2017-05-23

The distinctive viscoelastic behavior of polymers results from a coupled interplay of motion on multiple length and time scales. Capturing the broad time and length scales of polymer motion remains a challenge. Using polyethylene (PE) as a model macromolecule, we construct coarse-grained (CG) models of PE with three to six methyl groups per CG bead and probe two critical aspects of the technique: pressure corrections required after iterative Boltzmann inversion (IBI) to generate CG potentials that match the pressure of reference fully atomistic melt simulations and the transferability of CG potentials across temperatures. While IBI produces nonbonded pair potentials thatmore » give excellent agreement between the atomistic and CG pair correlation functions, the resulting pressure for the CG models is large compared with the pressure of the atomistic system. We find that correcting the potential to match the reference pressure leads to nonbonded interactions with much deeper minima and slightly smaller effective bead diameter. However, simulations with potentials generated by IBI and pressure-corrected IBI result in similar mean-square displacements (MSDs) and stress autocorrelation functions G( t) for PE melts. While the time rescaling factor required to match CG and atomistic models is the same for pressure- and non-pressure-corrected CG models, it strongly depends on temperature. Furthermore, transferability was investigated by comparing the MSDs and stress autocorrelation functions for potentials developed at different temperatures.« less

Coarse-grained modeling of polyethylene melts: Effect on dynamics

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

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

The distinctive viscoelastic behavior of polymers results from a coupled interplay of motion on multiple length and time scales. Capturing the broad time and length scales of polymer motion remains a challenge. Using polyethylene (PE) as a model macromolecule, we construct coarse-grained (CG) models of PE with three to six methyl groups per CG bead and probe two critical aspects of the technique: pressure corrections required after iterative Boltzmann inversion (IBI) to generate CG potentials that match the pressure of reference fully atomistic melt simulations and the transferability of CG potentials across temperatures. While IBI produces nonbonded pair potentials thatmore » give excellent agreement between the atomistic and CG pair correlation functions, the resulting pressure for the CG models is large compared with the pressure of the atomistic system. We find that correcting the potential to match the reference pressure leads to nonbonded interactions with much deeper minima and slightly smaller effective bead diameter. However, simulations with potentials generated by IBI and pressure-corrected IBI result in similar mean-square displacements (MSDs) and stress autocorrelation functions G( t) for PE melts. While the time rescaling factor required to match CG and atomistic models is the same for pressure- and non-pressure-corrected CG models, it strongly depends on temperature. Furthermore, transferability was investigated by comparing the MSDs and stress autocorrelation functions for potentials developed at different temperatures.« less

Concentration dependence of the wings of a dipole-broadened magnetic resonance line in magnetically diluted lattices

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

Zobov, V. E., E-mail: rsa@iph.krasn.ru; Kucherov, M. M.

2017-01-15

The singularities of the time autocorrelation functions (ACFs) of magnetically diluted spin systems with dipole–dipole interaction (DDI), which determine the high-frequency asymptotics of autocorrelation functions and the wings of a magnetic resonance line, are studied. Using the self-consistent fluctuating local field approximation, nonlinear equations are derived for autocorrelation functions averaged over the independent random arrangement of spins (magnetic atoms) in a diamagnetic lattice with different spin concentrations. The equations take into account the specificity of the dipole–dipole interaction. First, due to its axial symmetry in a strong static magnetic field, the autocorrelation functions of longitudinal and transverse spin components aremore » described by different equations. Second, the long-range type of the dipole–dipole interaction is taken into account by separating contributions into the local field from distant and near spins. The recurrent equations are obtained for the expansion coefficients of autocorrelation functions in power series in time. From them, the numerical value of the coordinate of the nearest singularity of the autocorrelation function is found on the imaginary time axis, which is equal to the radius of convergence of these expansions. It is shown that in the strong dilution case, the logarithmic concentration dependence of the coordinate of the singularity is observed, which is caused by the presence of a cluster of near spins whose fraction is small but contribution to the modulation frequency is large. As an example a silicon crystal with different {sup 29}Si concentrations in magnetic fields directed along three crystallographic axes is considered.« less

Non-Markovian continuous-time quantum walks on lattices with dynamical noise

NASA Astrophysics Data System (ADS)

Benedetti, Claudia; Buscemi, Fabrizio; Bordone, Paolo; Paris, Matteo G. A.

2016-04-01

We address the dynamics of continuous-time quantum walks on one-dimensional disordered lattices inducing dynamical noise in the system. Noise is described as time-dependent fluctuations of the tunneling amplitudes between adjacent sites, and attention is focused on non-Gaussian telegraph noise, going beyond the usual assumption of fast Gaussian noise. We observe the emergence of two different dynamical behaviors for the walker, corresponding to two opposite noise regimes: slow noise (i.e., strong coupling with the environment) confines the walker into few lattice nodes, while fast noise (weak coupling) induces a transition between quantum and classical diffusion over the lattice. A phase transition between the two dynamical regimes may be observed by tuning the ratio between the autocorrelation time of the noise and the coupling between the walker and the external environment generating the noise. We also address the non-Markovianity of the quantum map by assessing its memory effects, as well as evaluating the information backflow to the system. Our results suggest that the non-Markovian character of the evolution is linked to the dynamical behavior in the slow noise regime, and that fast noise induces a Markovian dynamics for the walker.

Ultralow-Power Digital Correlator for Microwave Polarimetry

NASA Technical Reports Server (NTRS)

Piepmeier, Jeffrey R.; Hass, K. Joseph

2004-01-01

A recently developed high-speed digital correlator is especially well suited for processing readings of a passive microwave polarimeter. This circuit computes the autocorrelations of, and the cross-correlations among, data in four digital input streams representing samples of in-phase (I) and quadrature (Q) components of two intermediate-frequency (IF) signals, denoted A and B, that are generated in heterodyne reception of two microwave signals. The IF signals arriving at the correlator input terminals have been digitized to three levels (-1,0,1) at a sampling rate up to 500 MHz. Two bits (representing sign and magnitude) are needed to represent the instantaneous datum in each input channel; hence, eight bits are needed to represent the four input signals during any given cycle of the sampling clock. The accumulation (integration) time for the correlation is programmable in increments of 2(exp 8) cycles of the sampling clock, up to a maximum of 2(exp 24) cycles. The basic functionality of the correlator is embodied in 16 correlation slices, each of which contains identical logic circuits and counters (see figure). The first stage of each correlation slice is a logic gate that computes one of the desired correlations (for example, the autocorrelation of the I component of A or the negative of the cross-correlation of the I component of A and the Q component of B). The sampling of the output of the logic gate output is controlled by the sampling-clock signal, and an 8-bit counter increments in every clock cycle when the logic gate generates output. The most significant bit of the 8-bit counter is sampled by a 16-bit counter with a clock signal at 2(exp 8) the frequency of the sampling clock. The 16-bit counter is incremented every time the 8-bit counter rolls over.

Experimental identification of nonlinear coupling between (intermediate, small)-scale microturbulence and an MHD mode in the core of a superconducting tokamak

NASA Astrophysics Data System (ADS)

Sun, P. J.; Li, Y. D.; Ren, Y.; Zhang, X. D.; Wu, G. J.; Xu, L. Q.; Chen, R.; Li, Q.; Zhao, H. L.; Zhang, J. Z.; Shi, T. H.; Wang, Y. M.; Lyu, B.; Hu, L. Q.; Li, J.; The EAST Team

2018-01-01

In this paper, we present clear experimental evidence of core region nonlinear coupling between (intermediate, small)-scale microturbulence and an magnetohydrodynamics (MHD) mode during the current ramp-down phase in a set of L-mode plasma discharges in the experimental advanced superconducting tokamak (EAST, Wan et al (2006 Plasma Sci. Technol. 8 253)). Density fluctuations of broadband microturbulence (k\\perpρi˜2{-}5.2 ) and the MHD mode (toroidal mode number m = -1 , poloidal mode number n = 1 ) are measured simultaneously, using a four-channel tangential CO2 laser collective scattering diagnostic in core plasmas. The nonlinear coupling between the broadband microturbulence and the MHD mode is directly demonstrated by showing a statistically significant bicoherence and modulation of turbulent density fluctuation amplitude by the MHD mode.

Dioxygen Binding, Activation, and Reduction to H2O by Cu Enzymes.

PubMed

Solomon, Edward I

2016-07-05

Oxygen intermediates in copper enzymes exhibit unique spectroscopic features that reflect novel geometric and electronic structures that are key to reactivity. This perspective will describe: (1) the bonding origin of the unique spectroscopic features of the coupled binuclear copper enzymes and how this overcomes the spin forbiddenness of O2 binding and activates monooxygenase activity, (2) how the difference in exchange coupling in the non-coupled binuclear Cu enzymes controls the reaction mechanism, and (3) how the trinuclear Cu cluster present in the multicopper oxidases leads to a major structure/function difference in enabling the irreversible reductive cleavage of the O-O bond with little overpotential and generating a fully oxidized intermediate, different from the resting enzyme studied by crystallography, that is key in enabling fast PCET in the reductive half of the catalytic cycle.

Computer program for determining rotational line intensity factors for diatomic molecules

NASA Technical Reports Server (NTRS)

Whiting, E. E.

1973-01-01

A FORTRAN IV computer program, that provides a new research tool for determining reliable rotational line intensity factors (also known as Honl-London factors), for most electric and magnetic dipole allowed diatomic transitions, is described in detail. This users manual includes instructions for preparing the input data, a program listing, detailed flow charts, and three sample cases. The program is applicable to spin-allowed dipole transitions with either or both states intermediate between Hund's case (a) and Hund's case (b) coupling and to spin-forbidden dipole transitions with either or both states intermediate between Hund's case (c) and Hund's case (b) coupling.

DS/LPI autocorrelation detection in noise plus random-tone interference. [Direct Sequence Low-Probabilty of Intercept

NASA Technical Reports Server (NTRS)

Hinedi, S.; Polydoros, A.

1988-01-01

The authors present and analyze a frequency-noncoherent two-lag autocorrelation statistic for the wideband detection of random BPSK signals in noise-plus-random-multitone interference. It is shown that this detector is quite robust to the presence or absence of interference and its specific parameter values, contrary to the case of an energy detector. The rule assumes knowledge of the data rate and the active scenario under H0. It is concluded that the real-time autocorrelation domain and its samples (lags) are a viable approach for detecting random signals in dense environments.

An empirical analysis of the distribution of the duration of overshoots in a stationary gaussian stochastic process

NASA Technical Reports Server (NTRS)

Parrish, R. S.; Carter, M. C.

1974-01-01

This analysis utilizes computer simulation and statistical estimation. Realizations of stationary gaussian stochastic processes with selected autocorrelation functions are computer simulated. Analysis of the simulated data revealed that the mean and the variance of a process were functionally dependent upon the autocorrelation parameter and crossing level. Using predicted values for the mean and standard deviation, by the method of moments, the distribution parameters was estimated. Thus, given the autocorrelation parameter, crossing level, mean, and standard deviation of a process, the probability of exceeding the crossing level for a particular length of time was calculated.

A technique to detect periodic and non-periodic ultra-rapid flux time variations with standard radio-astronomical data

NASA Astrophysics Data System (ADS)

Borra, Ermanno F.; Romney, Jonathan D.; Trottier, Eric

2018-06-01

We demonstrate that extremely rapid and weak periodic and non-periodic signals can easily be detected by using the autocorrelation of intensity as a function of time. We use standard radio-astronomical observations that have artificial periodic and non-periodic signals generated by the electronics of terrestrial origin. The autocorrelation detects weak signals that have small amplitudes because it averages over long integration times. Another advantage is that it allows a direct visualization of the shape of the signals, while it is difficult to see the shape with a Fourier transform. Although Fourier transforms can also detect periodic signals, a novelty of this work is that we demonstrate another major advantage of the autocorrelation, that it can detect non-periodic signals while the Fourier transform cannot. Another major novelty of our work is that we use electric fields taken in a standard format with standard instrumentation at a radio observatory and therefore no specialized instrumentation is needed. Because the electric fields are sampled every 15.625 ns, they therefore allow detection of very rapid time variations. Notwithstanding the long integration times, the autocorrelation detects very rapid intensity variations as a function of time. The autocorrelation could also detect messages from Extraterrestrial Intelligence as non-periodic signals.

G protein-coupled estrogen receptor 1/G protein-coupled receptor 30 localizes in the plasma membrane and traffics intracellularly on cytokeratin intermediate filaments.

PubMed

Sandén, Caroline; Broselid, Stefan; Cornmark, Louise; Andersson, Krister; Daszkiewicz-Nilsson, Joanna; Mårtensson, Ulrika E A; Olde, Björn; Leeb-Lundberg, L M Fredrik

2011-03-01

G protein-coupled receptor 30 [G protein-coupled estrogen receptor 1 (GPER1)], has been introduced as a membrane estrogen receptor and a candidate cancer biomarker and therapeutic target. However, several questions surround the subcellular localization and signaling of this receptor. In native cells, including mouse myoblast C(2)C(12) cells, Madin-Darby canine kidney epithelial cells, and human ductal breast epithelial tumor T47-D cells, G-1, a GPER1 agonist, and 17β-estradiol stimulated GPER1-dependent cAMP production, a defined plasma membrane (PM) event, and recruitment of β-arrestin2 to the PM. Staining of fixed and live cells showed that GPER1 was localized both in the PM and on intracellular structures. One such intracellular structure was identified as cytokeratin (CK) intermediate filaments, including those composed of CK7 and CK8, but apparently not endoplasmic reticulum, Golgi, or microtubules. Reciprocal coimmunoprecipitation of GPER1 and CKs confirmed an association of these proteins. Live staining also showed that the PM receptors constitutively internalize apparently to reach CK filaments. Receptor localization was supported using FLAG- and hemagglutinin-tagged GPER1. We conclude that GPER1-mediated stimulation of cAMP production and β-arrestin2 recruitment occur in the PM. Furthermore, the PM receptors constitutively internalize and localize intracellularly on CK. This is the first observation that a G protein-coupled receptor is capable of associating with intermediate filaments, which may be important for GPER1 regulation in epithelial cells and the relationship of this receptor to cancer.

Coupled assimilation for an intermediated coupled ENSO prediction model

NASA Astrophysics Data System (ADS)

Zheng, Fei; Zhu, Jiang

2010-10-01

The value of coupled assimilation is discussed using an intermediate coupled model in which the wind stress is the only atmospheric state which is slavery to model sea surface temperature (SST). In the coupled assimilation analysis, based on the coupled wind-ocean state covariance calculated from the coupled state ensemble, the ocean state is adjusted by assimilating wind data using the ensemble Kalman filter. As revealed by a series of assimilation experiments using simulated observations, the coupled assimilation of wind observations yields better results than the assimilation of SST observations. Specifically, the coupled assimilation of wind observations can help to improve the accuracy of the surface and subsurface currents because the correlation between the wind and ocean currents is stronger than that between SST and ocean currents in the equatorial Pacific. Thus, the coupled assimilation of wind data can decrease the initial condition errors in the surface/subsurface currents that can significantly contribute to SST forecast errors. The value of the coupled assimilation of wind observations is further demonstrated by comparing the prediction skills of three 12-year (1997-2008) hindcast experiments initialized by the ocean-only assimilation scheme that assimilates SST observations, the coupled assimilation scheme that assimilates wind observations, and a nudging scheme that nudges the observed wind stress data, respectively. The prediction skills of two assimilation schemes are significantly better than those of the nudging scheme. The prediction skills of assimilating wind observations are better than assimilating SST observations. Assimilating wind observations for the 2007/2008 La Niña event triggers better predictions, while assimilating SST observations fails to provide an early warning for that event.

Stabilization of Two Radicals with One Metal: A Stepwise Coupling Model for Copper-Catalyzed Radical–Radical Cross-Coupling

PubMed Central

Qi, Xiaotian; Zhu, Lei; Bai, Ruopeng; Lan, Yu

2017-01-01

Transition metal-catalyzed radical–radical cross-coupling reactions provide innovative methods for C–C and C–heteroatom bond construction. A theoretical study was performed to reveal the mechanism and selectivity of the copper-catalyzed C–N radical–radical cross-coupling reaction. The concerted coupling pathway, in which a C–N bond is formed through the direct nucleophilic addition of a carbon radical to the nitrogen atom of the Cu(II)–N species, is demonstrated to be kinetically unfavorable. The stepwise coupling pathway, which involves the combination of a carbon radical with a Cu(II)–N species before C–N bond formation, is shown to be probable. Both the Mulliken atomic spin density distribution and frontier molecular orbital analysis on the Cu(II)–N intermediate show that the Cu site is more reactive than that of N; thus, the carbon radical preferentially react with the metal center. The chemoselectivity of the cross-coupling is also explained by the differences in electron compatibility of the carbon radical, the nitrogen radical and the Cu(II)–N intermediate. The higher activation free energy for N–N radical–radical homo-coupling is attributed to the mismatch of Cu(II)–N species with the nitrogen radical because the electrophilicity for both is strong. PMID:28272407

Use of Data to Improve Seasonal-to-Interannual Forecasts Simulated by Intermediate Coupled Models

NASA Technical Reports Server (NTRS)

Perigaud, C.; Cassou, C.; Dewitte, B.; Fu, L-L.; Neelin, J.

1999-01-01

This paper provides a detailed illustration that it can be much more beneficial for ENSO forecasting to use data to improve the model parameterizations rather than to modify the initial conditions to gain in consistency with the simulated coupled system.

Estimation of Random Medium Parameters from 2D Post-Stack Seismic Data and Its Application in Seismic Inversion

NASA Astrophysics Data System (ADS)

Yang, X.; Zhu, P.; Gu, Y.; Xu, Z.

2015-12-01

Small scale heterogeneities of subsurface medium can be characterized conveniently and effectively using a few simple random medium parameters (RMP), such as autocorrelation length, angle and roughness factor, etc. The estimation of these parameters is significant in both oil reservoir prediction and metallic mine exploration. Poor accuracy and low stability existed in current estimation approaches limit the application of random medium theory in seismic exploration. This study focuses on improving the accuracy and stability of RMP estimation from post-stacked seismic data and its application in the seismic inversion. Experiment and theory analysis indicate that, although the autocorrelation of random medium is related to those of corresponding post-stacked seismic data, the relationship is obviously affected by the seismic dominant frequency, the autocorrelation length, roughness factor and so on. Also the error of calculation of autocorrelation in the case of finite and discrete model decreases the accuracy. In order to improve the precision of estimation of RMP, we design two improved approaches. Firstly, we apply region growing algorithm, which often used in image processing, to reduce the influence of noise in the autocorrelation calculated by the power spectrum method. Secondly, the orientation of autocorrelation is used as a new constraint in the estimation algorithm. The numerical experiments proved that it is feasible. In addition, in post-stack seismic inversion of random medium, the estimated RMP may be used to constrain inverse procedure and to construct the initial model. The experiment results indicate that taking inversed model as random medium and using relatively accurate estimated RMP to construct initial model can get better inversion result, which contained more details conformed to the actual underground medium.

Effect of the spatial autocorrelation of empty sites on the evolution of cooperation

NASA Astrophysics Data System (ADS)

Zhang, Hui; Wang, Li; Hou, Dongshuang

2016-02-01

An evolutionary game model is constructed to investigate the spatial autocorrelation of empty sites on the evolution of cooperation. Each individual is assumed to imitate the strategy of the one who scores the highest in its neighborhood including itself. Simulation results illustrate that the evolutionary dynamics based on the Prisoner's Dilemma game (PD) depends severely on the initial conditions, while the Snowdrift game (SD) is hardly affected by that. A high degree of autocorrelation of empty sites is beneficial for the evolution of cooperation in the PD, whereas it shows diversification effects depending on the parameter of temptation to defect in the SD. Moreover, for the repeated game with three strategies, 'always defect' (ALLD), 'tit-for-tat' (TFT), and 'always cooperate' (ALLC), simulations reveal that an amazing evolutionary diversity appears for varying of parameters of the temptation to defect and the probability of playing in the next round of the game. The spatial autocorrelation of empty sites can have profound effects on evolutionary dynamics (equilibrium and oscillation) and spatial distribution.

Superaging and Subaging Phenomena in a Nonequilibrium Critical Behavior of the Structurally Disordered Two-Dimensional XY Model

NASA Astrophysics Data System (ADS)

Prudnikov, V. V.; Prudnikov, P. V.; Popov, I. S.

2018-03-01

A Monte Carlo numerical simulation of the specific features of nonequilibrium critical behavior is carried out for the two-dimensional structurally disordered XY model during its evolution from a low-temperature initial state. On the basis of the analysis of the two-time dependence of autocorrelation functions and dynamic susceptibility for systems with spin concentrations of p = 1.0, 0.9, and 0.6, aging phenomena characterized by a slowing down of the relaxation system with increasing waiting time and the violation of the fluctuation-dissipation theorem (FDT) are revealed. The values of the universal limiting fluctuation-dissipation ratio (FDR) are obtained for the systems considered. As a result of the analysis of the two-time scaling dependence for spin-spin and connected spin autocorrelation functions, it is found that structural defects lead to subaging phenomena in the behavior of the spin-spin autocorrelation function and superaging phenomena in the behavior of the connected spin autocorrelation function.

Performance of signal-to-noise ratio estimation for scanning electron microscope using autocorrelation Levinson-Durbin recursion model.

PubMed

Sim, K S; Lim, M S; Yeap, Z X

2016-07-01

A new technique to quantify signal-to-noise ratio (SNR) value of the scanning electron microscope (SEM) images is proposed. This technique is known as autocorrelation Levinson-Durbin recursion (ACLDR) model. To test the performance of this technique, the SEM image is corrupted with noise. The autocorrelation function of the original image and the noisy image are formed. The signal spectrum based on the autocorrelation function of image is formed. ACLDR is then used as an SNR estimator to quantify the signal spectrum of noisy image. The SNR values of the original image and the quantified image are calculated. The ACLDR is then compared with the three existing techniques, which are nearest neighbourhood, first-order linear interpolation and nearest neighbourhood combined with first-order linear interpolation. It is shown that ACLDR model is able to achieve higher accuracy in SNR estimation. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Microchannel plate cross-talk mitigation for spatial autocorrelation measurements

NASA Astrophysics Data System (ADS)

Lipka, Michał; Parniak, Michał; Wasilewski, Wojciech

2018-05-01

Microchannel plates (MCP) are the basis for many spatially resolved single-particle detectors such as ICCD or I-sCMOS cameras employing image intensifiers (II), MCPs with delay-line anodes for the detection of cold gas particles or Cherenkov radiation detectors. However, the spatial characterization provided by an MCP is severely limited by cross-talk between its microchannels, rendering MCP and II ill-suited for autocorrelation measurements. Here, we present a cross-talk subtraction method experimentally exemplified for an I-sCMOS based measurement of pseudo-thermal light second-order intensity autocorrelation function at the single-photon level. The method merely requires a dark counts measurement for calibration. A reference cross-correlation measurement certifies the cross-talk subtraction. While remaining universal for MCP applications, the presented cross-talk subtraction, in particular, simplifies quantum optical setups. With the possibility of autocorrelation measurements, the signal needs no longer to be divided into two camera regions for a cross-correlation measurement, reducing the experimental setup complexity and increasing at least twofold the simultaneously employable camera sensor region.

Stereospecific Cross-Coupling of Secondary Alkyl β-Trifluoroboratoamides

PubMed Central

Sandrock, Deidre L.; Jean-Gérard, Ludivine; Chen, Cheng-yi; Dreher, Spencer D.; Molander, Gary A.

2010-01-01

The stereospecific cross-coupling of enantioenriched non-benzylic secondary alkyl boron compounds has been achieved. The high selectivity toward product formation over an undesired β-H elimination pathway is achieved via an intramolecular coordination of an ancillary carbonyl to the metal center in the diorganopalladium intermediate. PMID:21077687

Fluctuation correlation models for receptor immobilization

NASA Astrophysics Data System (ADS)

Fourcade, B.

2017-12-01

Nanoscale dynamics with cycles of receptor diffusion and immobilization by cell-external-or-internal factors is a key process in living cell adhesion phenomena at the origin of a plethora of signal transduction pathways. Motivated by modern correlation microscopy approaches, the receptor correlation functions in physical models based on diffusion-influenced reaction is studied. Using analytical and stochastic modeling, this paper focuses on the hybrid regime where diffusion and reaction are not truly separable. The time receptor autocorrelation functions are shown to be indexed by different time scales and their asymptotic expansions are given. Stochastic simulations show that this analysis can be extended to situations with a small number of molecules. It is also demonstrated that this analysis applies when receptor immobilization is coupled to environmental noise.

A chimeric path to neuronal synchronization

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

Essaki Arumugam, Easwara Moorthy; Spano, Mark L.

2015-01-15

Synchronization of neuronal activity is associated with neurological disorders such as epilepsy. This process of neuronal synchronization is not fully understood. To further our understanding, we have experimentally studied the progression of this synchronization from normal neuronal firing to full synchronization. We implemented nine FitzHugh-Nagumo neurons (a simplified Hodgkin-Huxley model) via discrete electronics. For different coupling parameters (synaptic strengths), the neurons in the ring were either unsynchronized or completely synchronized when locally coupled in a ring. When a single long-range connection (nonlocal coupling) was introduced, an intermediate state known as a chimera appeared. The results indicate that (1) epilepsy ismore » likely not only a dynamical disease but also a topological disease, strongly tied to the connectivity of the underlying network of neurons, and (2) the synchronization process in epilepsy may not be an “all or none” phenomenon, but can pass through an intermediate stage (chimera)« less

Viscoelastic relaxations of high alcohols and alkanes: Effects of heterogeneous structure and translation-orientation coupling

NASA Astrophysics Data System (ADS)

Yamaguchi, Tsuyoshi

2017-03-01

The frequency-dependent shear viscosity of high alcohols and linear alkanes, including 1-butanol, 1-octanol, 1-dodecanol, n-hexane, n-decane, and n-tetradecane, was calculated using molecular dynamics simulation. The relaxation of all the liquids was bimodal. The correlation functions of the collective orientation were also evaluated. The analysis of these functions showed that the slower relaxation mode of alkanes is assigned to the translation-orientation coupling, while that of high alcohols is not. The X-ray structure factors of all the alcohols showed prepeaks, as have been reported in the literature, and the intermediate scattering functions were calculated at the prepeak. Comparing the intermediate scattering function with the frequency-dependent shear viscosity based on the mode-coupling theory, it was demonstrated that the slower viscoelastic relaxation of the alcohols is assigned to the relaxation of the heterogeneous structure described by the prepeak.

A chimeric path to neuronal synchronization

NASA Astrophysics Data System (ADS)

Essaki Arumugam, Easwara Moorthy; Spano, Mark L.

2015-01-01

Synchronization of neuronal activity is associated with neurological disorders such as epilepsy. This process of neuronal synchronization is not fully understood. To further our understanding, we have experimentally studied the progression of this synchronization from normal neuronal firing to full synchronization. We implemented nine FitzHugh-Nagumo neurons (a simplified Hodgkin-Huxley model) via discrete electronics. For different coupling parameters (synaptic strengths), the neurons in the ring were either unsynchronized or completely synchronized when locally coupled in a ring. When a single long-range connection (nonlocal coupling) was introduced, an intermediate state known as a chimera appeared. The results indicate that (1) epilepsy is likely not only a dynamical disease but also a topological disease, strongly tied to the connectivity of the underlying network of neurons, and (2) the synchronization process in epilepsy may not be an "all or none" phenomenon, but can pass through an intermediate stage (chimera).

Determination of modulation transfer function of a printer by measuring the autocorrelation of the transmission function of a printed Ronchi grating

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

Madanipour, Khosro; Tavassoly, Mohammad T

2009-02-01

We show theoretically and verify experimentally that the modulation transfer function (MTF) of a printing system can be determined by measuring the autocorrelation of a printed Ronchi grating. In practice, two similar Ronchi gratings are printed on two transparencies and the transparencies are superimposed with parallel grating lines. Then, the gratings are uniformly illuminated and the transmitted light from a large section is measured versus the displacement of one grating with respect to the other in a grating pitch interval. This measurement provides the required autocorrelation function for determination of the MTF.

Hydrodynamics of confined colloidal fluids in two dimensions

NASA Astrophysics Data System (ADS)

Sané, Jimaan; Padding, Johan T.; Louis, Ard A.

2009-05-01

We apply a hybrid molecular dynamics and mesoscopic simulation technique to study the dynamics of two-dimensional colloidal disks in confined geometries. We calculate the velocity autocorrelation functions and observe the predicted t-1 long-time hydrodynamic tail that characterizes unconfined fluids, as well as more complex oscillating behavior and negative tails for strongly confined geometries. Because the t-1 tail of the velocity autocorrelation function is cut off for longer times in finite systems, the related diffusion coefficient does not diverge but instead depends logarithmically on the overall size of the system. The Langevin equation gives a poor approximation to the velocity autocorrelation function at both short and long times.

Spin relaxation in geometrically frustrated pyrochlores

NASA Astrophysics Data System (ADS)

Dunsiger, Sarah Ruth

This thesis describes muSR experiments which focus on systems where the magnetic ions occupy the vertices of edge or corner sharing triangular units, in particular the pyrochlores A2B2O7. The scientific interest in pyrochlores is based on the fact that they display novel magnetic behaviour at low temperatures due to geometrical frustration. The ground state of these systems is sensitively dependent on such factors as the range of the spin-spin interactions, disorder, anisotropy, thermal and quantum fluctuations. For example, Y2Mo2O7 shows many features reminiscent of a conventional spin glass, even though this material has nominally zero chemical disorder. It is found that the muon spin polarisation obeys a time-field scaling relation which indicates that the spin-spin autocorrelation function has a power law form in time, in stark contrast with the exponential form often assumed for conventional magnets above their transition temperature. Gd2Ti2O7 shows long range order, but only at a temperature much lower than its Curie-Weiss temperature, a signature of a frustrated system. In the paramagnetic regime, it is well described by an isotropic Heisenberg Hamiltonian with nearest neighbour couplings in the presence of a Zeeman interaction, from which the spin-spin autocorrelation function may be calculated as a power series in time. The muon spin relaxation rate decreases with magnetic field as the Zeeman energy becomes comparable with the exchange coupling between Gd spins. Thus, an independent measure of the exchange coupling or equivalently the Gd spin fluctuation rate is extracted. By contrast, Tb2Ti2O7 has been identified as a type of cooperative paramagnet. Short range correlations develop below 50 K. However, there is no long range ordering down to very low temperatures (0.075 K). The Tb3+ ion is subject to strong crystal electric field effects: point charge calculations indicate that this system is Ising like at low temperatures. Thus this system may be analogous to water ice, a system theoretically predicted to have finite entropy at zero temperature. It is possible to qualitatively explain the unusual changes in T1-1 as a function of applied magnetic field which are also observed using muSR.

Mid-IR Lasers: Challenges Imposed by the Population Dynamics of the Gain System

DTIC Science & Technology

2010-09-01

MicroSystems (IOMS) Central-Field Approximation: Perturbations 1. a) Non-centrosymmetric splitting (Coulomb interaction) ⇒ total orbital angular momentum b...Accordingly: ⇒ total electron-spin momentum 2. Spin-orbit coupling (“LS” coupling) ⇒ total angular momentum lanthanides: intermediate coupling (LS / jj) 3...MicroSystems (IOMS) Luminescence Decay Curves Rate-equation for decay: Solution ( Bernoulli -Eq.): Linearized solution: T. Jensen, Ph.D. Thesis, Univ. Hamburg

Analysis of spatial autocorrelation patterns of heavy and super-heavy rainfall in Iran

NASA Astrophysics Data System (ADS)

Rousta, Iman; Doostkamian, Mehdi; Haghighi, Esmaeil; Ghafarian Malamiri, Hamid Reza; Yarahmadi, Parvane

2017-09-01

Rainfall is a highly variable climatic element, and rainfall-related changes occur in spatial and temporal dimensions within a regional climate. The purpose of this study is to investigate the spatial autocorrelation changes of Iran's heavy and super-heavy rainfall over the past 40 years. For this purpose, the daily rainfall data of 664 meteorological stations between 1971 and 2011 are used. To analyze the changes in rainfall within a decade, geostatistical techniques like spatial autocorrelation analysis of hot spots, based on the Getis-Ord G i statistic, are employed. Furthermore, programming features in MATLAB, Surfer, and GIS are used. The results indicate that the Caspian coast, the northwest and west of the western foothills of the Zagros Mountains of Iran, the inner regions of Iran, and southern parts of Southeast and Northeast Iran, have the highest likelihood of heavy and super-heavy rainfall. The spatial pattern of heavy rainfall shows that, despite its oscillation in different periods, the maximum positive spatial autocorrelation pattern of heavy rainfall includes areas of the west, northwest and west coast of the Caspian Sea. On the other hand, a negative spatial autocorrelation pattern of heavy rainfall is observed in central Iran and parts of the east, particularly in Zabul. Finally, it is found that patterns of super-heavy rainfall are similar to those of heavy rainfall.

Autocorrelations of stellar light and mass at z˜ 0 and ˜1: from SDSS to DEEP2

NASA Astrophysics Data System (ADS)

Li, Cheng; White, Simon D. M.; Chen, Yanmei; Coil, Alison L.; Davis, Marc; De Lucia, Gabriella; Guo, Qi; Jing, Y. P.; Kauffmann, Guinevere; Willmer, Christopher N. A.; Zhang, Wei

2012-01-01

We present measurements of projected autocorrelation functions wp(rp) for the stellar mass of galaxies and for their light in the U, B and V bands, using data from the third data release of the DEEP2 Galaxy Redshift Survey and the final data release of the Sloan Digital Sky Survey (SDSS). We investigate the clustering bias of stellar mass and light by comparing these to projected autocorrelations of dark matter estimated from the Millennium Simulations (MS) at z= 1 and 0.07, the median redshifts of our galaxy samples. All of the autocorrelation and bias functions show systematic trends with spatial scale and waveband which are impressively similar at the two redshifts. This shows that the well-established environmental dependence of stellar populations in the local Universe is already in place at z= 1. The recent MS-based galaxy formation simulation of Guo et al. reproduces the scale-dependent clustering of luminosity to an accuracy better than 30 per cent in all bands and at both redshifts, but substantially overpredicts mass autocorrelations at separations below about 2 Mpc. Further comparison of the shapes of our stellar mass bias functions with those predicted by the model suggests that both the SDSS and DEEP2 data prefer a fluctuation amplitude of σ8˜ 0.8 rather than the σ8= 0.9 assumed by the MS.

3D light harnessing based on coupling engineering between 1D-2D Photonic Crystal membranes and metallic nano-antenna.

PubMed

Belarouci, Ali; Benyattou, Taha; Letartre, Xavier; Viktorovitch, Pierre

2010-09-13

A new approach is proposed for the optimum addressing of a metallic nano-antenna (NA) with a free space optical beam. This approach relies on the use of an intermediate resonator structure that provides the appropriate modal conversion of the incoming beam. More precisely, the intermediate resonator consists in a Photonic Crystal (PC) membrane resonant structure that takes benefit of surface addressable slow Bloch modes. First, a phenomenological approach including a deep physical understanding of the NA-PC coupling and its optimization is presented. In a second step, the main features of this analysis are confirmed by numerical simulations (FDTD).

Combustor assembly in a gas turbine engine

DOEpatents

Wiebe, David J; Fox, Timothy A

2013-02-19

A combustor assembly in a gas turbine engine. The combustor assembly includes a combustor device coupled to a main engine casing, a first fuel injection system, a transition duct, and an intermediate duct. The combustor device includes a flow sleeve for receiving pressurized air and a liner disposed radially inwardly from the flow sleeve. The first fuel injection system provides fuel that is ignited with the pressurized air creating first working gases. The intermediate duct is disposed between the liner and the transition duct and defines a path for the first working gases to flow from the liner to the transition duct. An intermediate duct inlet portion is associated with a liner outlet and allows movement between the intermediate duct and the liner. An intermediate duct outlet portion is associated with a transition duct inlet section and allows movement between the intermediate duct and the transition duct.

The Generalized Multilevel Facets Model for Longitudinal Data

ERIC Educational Resources Information Center

Hung, Lai-Fa; Wang, Wen-Chung

2012-01-01

In the human sciences, ability tests or psychological inventories are often repeatedly conducted to measure growth. Standard item response models do not take into account possible autocorrelation in longitudinal data. In this study, the authors propose an item response model to account for autocorrelation. The proposed three-level model consists…

Exploring Online Learning Data Using Fractal Dimensions. Research Report. ETS RR-17-15

ERIC Educational Resources Information Center

Guo, Hongwen

2017-01-01

Data collected from online learning and tutoring systems for individual students showed strong autocorrelation or dependence because of content connection, knowledge-based dependency, or persistence of learning behavior. When the response data show little dependence or negative autocorrelations for individual students, it is suspected that…

VizieR Online Data Catalog: Molecular clumps in W51 giant molecular cloud (Parsons+, 2012)

NASA Astrophysics Data System (ADS)

Parsons, H.; Thompson, M. A.; Clark, J. S.; Chrysostomou, A.

2013-04-01

The W51 GMC was mapped using the Heterodyne Array Receiver Programme (HARP) receiver with the back-end digital autocorrelator spectrometer Auto-Correlation Spectral Imaging System (ACSIS) on the James Clerk Maxwell Telescope (JCMT). Data were taken in 2008 May. (2 data files).

Spatial Autocorrelation And Autoregressive Models In Ecology

Treesearch

Jeremy W. Lichstein; Theodore R. Simons; Susan A. Shriner; Kathleen E. Franzreb

2003-01-01

Abstract. Recognition and analysis of spatial autocorrelation has defined a new paradigm in ecology. Attention to spatial pattern can lead to insights that would have been otherwise overlooked, while ignoring space may lead to false conclusions about ecological relationships. We used Gaussian spatial autoregressive models, fit with widely available...

Polymer diffusion in the interphase between surface and solution.

PubMed

Weger, Lukas; Weidmann, Monika; Ali, Wael; Hildebrandt, Marcus; Gutmann, Jochen Stefan; Hoffmann-Jacobsen, Kerstin

2018-05-22

Total internal reflection fluorescence correlation spectroscopy (TIR-FCS) is applied to study the self-diffusion of polyethylene glycol solutions in the presence of weakly attractive interfaces. Glass coverslips modified with aminopropyl- and propyl-terminated silanes are used to study the influence of solid surfaces on polymer diffusion. A model of three phases of polymer diffusion allows to describe the experimental fluorescence autocorrelation functions. Besides the two-dimensional diffusion of adsorbed polymer on the substrate and three-dimensional free diffusion in bulk solution, a third diffusion time scale is observed with intermediate diffusion times. This retarded three-dimensional diffusion in solution is assigned to long range effects of solid surfaces on diffusional dynamics of polymers. The respective diffusion constants show Rouse scaling (D~N -1 ) indicating a screening of hydrodynamic interactions by the presence of the surface. Hence, the presented TIR-FCS method proves to be a valuable tool to investigate the effect of surfaces on polymer diffusion beyond the first adsorbed polymer layer on the 100 nm length scale.

Brownian dynamics and dynamic Monte Carlo simulations of isotropic and liquid crystal phases of anisotropic colloidal particles: a comparative study.

PubMed

Patti, Alessandro; Cuetos, Alejandro

2012-07-01

We report on the diffusion of purely repulsive and freely rotating colloidal rods in the isotropic, nematic, and smectic liquid crystal phases to probe the agreement between Brownian and Monte Carlo dynamics under the most general conditions. By properly rescaling the Monte Carlo time step, being related to any elementary move via the corresponding self-diffusion coefficient, with the acceptance rate of simultaneous trial displacements and rotations, we demonstrate the existence of a unique Monte Carlo time scale that allows for a direct comparison between Monte Carlo and Brownian dynamics simulations. To estimate the validity of our theoretical approach, we compare the mean square displacement of rods, their orientational autocorrelation function, and the self-intermediate scattering function, as obtained from Brownian dynamics and Monte Carlo simulations. The agreement between the results of these two approaches, even under the condition of heterogeneous dynamics generally observed in liquid crystalline phases, is excellent.

DECONV-TOOL: An IDL based deconvolution software package

NASA Technical Reports Server (NTRS)

Varosi, F.; Landsman, W. B.

1992-01-01

There are a variety of algorithms for deconvolution of blurred images, each having its own criteria or statistic to be optimized in order to estimate the original image data. Using the Interactive Data Language (IDL), we have implemented the Maximum Likelihood, Maximum Entropy, Maximum Residual Likelihood, and sigma-CLEAN algorithms in a unified environment called DeConv_Tool. Most of the algorithms have as their goal the optimization of statistics such as standard deviation and mean of residuals. Shannon entropy, log-likelihood, and chi-square of the residual auto-correlation are computed by DeConv_Tool for the purpose of determining the performance and convergence of any particular method and comparisons between methods. DeConv_Tool allows interactive monitoring of the statistics and the deconvolved image during computation. The final results, and optionally, the intermediate results, are stored in a structure convenient for comparison between methods and review of the deconvolution computation. The routines comprising DeConv_Tool are available via anonymous FTP through the IDL Astronomy User's Library.

Population viability of the Snake River chinook salmon (Oncorhynchus tshawytscha)

USGS Publications Warehouse

Emlen, John M.

1995-01-01

In the presence of historical data, population viability models of intermediate complexity can be parameterized and utilized to project the consequences of various management actions for endangered species. A general stochastic population dynamics model with density feedback, age structure, and autocorrelated environmental fluctuations was constructed and parameterized for best fit over 36 years of spring chinook salmon (Oncorhynchus tshawytscha) redd count data in five Idaho index streams. Simulations indicate that persistence of the Snake River spring chinook salmon population depends primarily on density-independent mortality. Improvement of rearing habitat, predator control, reduced fishing pressure, and improved dam passage all would alleviate density-independent mortality. The current value of the Ricker α should provide for a continuation of the status quo. A recovery of the population to 1957–1961 levels within 100 years would require an approximately 75% increase in survival and (or) fecundity. Manipulations of the Ricker β are likely to have little or no effect on persistence versus extinction, but considerable influence on population size.

NMR Structural Profiling of Transcriptional Intermediates Reveals Riboswitch Regulation by Metastable RNA Conformations.

PubMed

Helmling, Christina; Wacker, Anna; Wolfinger, Michael T; Hofacker, Ivo L; Hengesbach, Martin; Fürtig, Boris; Schwalbe, Harald

2017-02-22

Gene repression induced by the formation of transcriptional terminators represents a prime example for the coupling of RNA synthesis, folding, and regulation. In this context, mapping the changes in available conformational space of transcription intermediates during RNA synthesis is important to understand riboswitch function. A majority of riboswitches, an important class of small metabolite-sensing regulatory RNAs, act as transcriptional regulators, but the dependence of ligand binding and the subsequent allosteric conformational switch on mRNA transcript length has not yet been investigated. We show a strict fine-tuning of binding and sequence-dependent alterations of conformational space by structural analysis of all relevant transcription intermediates at single-nucleotide resolution for the I-A type 2'dG-sensing riboswitch from Mesoplasma florum by NMR spectroscopy. Our results provide a general framework to dissect the coupling of synthesis and folding essential for riboswitch function, revealing the importance of metastable states for RNA-based gene regulation.

Enantioselective synthesis of chiral isotopomers of 1-alkanols by a ZACA-Cu-catalyzed cross-coupling protocol.

PubMed

Xu, Shiqing; Oda, Akimichi; Negishi, Ei-ichi

2014-12-01

Chiral compounds arising from the replacement of hydrogen atoms by deuterium are very important in organic chemistry and biochemistry. Some of these chiral compounds have a non-measurable specific rotation, owing to very small differences between the isotopomeric groups, and exhibit cryptochirality. This particular class of compounds is difficult to synthesize and characterize. Herein, we present a catalytic and highly enantioselective conversion of terminal alkenes to various β and more remote chiral isotopomers of 1-alkanols, with ≥99 % enantiomeric excess (ee), by the Zr-catalyzed asymmetric carboalumination of alkenes (ZACA) and Cu-catalyzed cross-coupling reactions. ZACA-in situ iodinolysis of allyl alcohol and ZACA-in situ oxidation of TBS-protected ω-alkene-1-ols protocols were applied to the synthesis of both (R)- and (S)-difunctional intermediates with 80-90 % ee. These intermediates were readily purified to provide enantiomerically pure (≥99 % ee) compounds by lipase-catalyzed acetylation. These functionally rich intermediates serve as very useful synthons for the construction of various chiral isotopomers of 1-alkanols in excellent enantiomeric purity (≥99 % ee) by introducing deuterium-labeled groups by Cu-catalyzed cross-coupling reactions without epimerization. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cu-catalyzed cross-coupling reactions of epoxides with organoboron compounds.

PubMed

Lu, Xiao-Yu; Yang, Chu-Ting; Liu, Jing-Hui; Zhang, Zheng-Qi; Lu, Xi; Lou, Xin; Xiao, Bin; Fu, Yao

2015-02-11

A copper-catalyzed cross-coupling reaction of epoxides with arylboronates is described. This reaction is not limited to aromatic epoxides, because aliphatic epoxides are also suitable substrates. In addition, N-sulfonyl aziridines can be successfully converted into the products. This reaction provides convenient access to β-phenethyl alcohols, which are valuable synthetic intermediates.

Theoretical model for the discrete flexoelectric effect and a description for the sequence of intermediate smectic phases with increasing periodicity.

PubMed

Emelyanenko, A V; Osipov, M A

2003-11-01

A general phenomenological description and a simple molecular model is proposed for the "discrete" flexoelectric effect in tilted smectic liquid crystal phases. This effect defines a polarization in a smectic layer induced by a difference of director orientations in the two smectic layers adjacent to it. It is shown that the "discrete" flexoelectric effect is determined by electrostatic dipole-quadrupole interaction between positionally correlated molecules located in adjacent smectic layers, while the corresponding dipole-dipole interaction is responsible for a coupling between polarization vectors in neighboring layers. It is shown that a simple phenomenological model of a ferrielectric smectic liquid crystal, which has recently been proposed in the literature, can be used to describe the whole sequence of intermediate chiral smectic C* phases with increasing periods, and to determine the nonplanar structure of each phase without additional assumptions. In this sequence the phases with three- and four-layer periodicities have the same structure, as observed in the experiment. The theory predicts also the structure of intermediate phases with longer periods that have not been studied experimentally so far. The structures of intermediate phases with periodicities of up to nine layers are presented together with the phase diagrams, and a relationship between molecular chirality and the three-dimensional structure of intermediate phases is discussed. It is considered also how the coupling between the spontaneous polarization determined by molecular chirality and the induced polarization determined by the discrete flexoelectric effect stabilizes the nonplanar structure of intermediate phases.

Emission from quantum-dot high-β microcavities: transition from spontaneous emission to lasing and the effects of superradiant emitter coupling

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

Kreinberg, Sören; Chow, Weng W.; Wolters, Janik

Measured and calculated results are presented for the emission properties of a new class of emitters operating in the cavity quantum electrodynamics regime. The structures are based on high-finesse GaAs/AlAs micropillar cavities, each with an active medium consisting of a layer of InGaAs quantum dots (QDs) and the distinguishing feature of having a substantial fraction of spontaneous emission channeled into one cavity mode (high β-factor). This paper demonstrates that the usual criterion for lasing with a conventional (low β-factor) cavity, that is, a sharp non-linearity in the input–output curve accompanied by noticeable linewidth narrowing, has to be reinforced by themore » equal-time second-order photon autocorrelation function to confirm lasing. The article also shows that the equal-time second-order photon autocorrelation function is useful for recognizing superradiance, a manifestation of the correlations possible in high-β microcavities operating with QDs. In terms of consolidating the collected data and identifying the physics underlying laser action, both theory and experiment suggest a sole dependence on intracavity photon number. Evidence for this assertion comes from all our measured and calculated data on emission coherence and fluctuation, for devices ranging from light-emitting diodes (LEDs) and cavity-enhanced LEDs to lasers, lying on the same two curves: one for linewidth narrowing versus intracavity photon number and the other for g( 2)(0) versus intracavity photon number.« less

Emission from quantum-dot high-β microcavities: transition from spontaneous emission to lasing and the effects of superradiant emitter coupling

DOE PAGES

Kreinberg, Sören; Chow, Weng W.; Wolters, Janik; ...

2017-02-28

Measured and calculated results are presented for the emission properties of a new class of emitters operating in the cavity quantum electrodynamics regime. The structures are based on high-finesse GaAs/AlAs micropillar cavities, each with an active medium consisting of a layer of InGaAs quantum dots (QDs) and the distinguishing feature of having a substantial fraction of spontaneous emission channeled into one cavity mode (high β-factor). This paper demonstrates that the usual criterion for lasing with a conventional (low β-factor) cavity, that is, a sharp non-linearity in the input–output curve accompanied by noticeable linewidth narrowing, has to be reinforced by themore » equal-time second-order photon autocorrelation function to confirm lasing. The article also shows that the equal-time second-order photon autocorrelation function is useful for recognizing superradiance, a manifestation of the correlations possible in high-β microcavities operating with QDs. In terms of consolidating the collected data and identifying the physics underlying laser action, both theory and experiment suggest a sole dependence on intracavity photon number. Evidence for this assertion comes from all our measured and calculated data on emission coherence and fluctuation, for devices ranging from light-emitting diodes (LEDs) and cavity-enhanced LEDs to lasers, lying on the same two curves: one for linewidth narrowing versus intracavity photon number and the other for g( 2)(0) versus intracavity photon number.« less

Investment Dynamics with Natural Expectations.

PubMed

Fuster, Andreas; Hebert, Benjamin; Laibson, David

2010-01-01

We study an investment model in which agents have the wrong beliefs about the dynamic properties of fundamentals. Specifically, we assume that agents underestimate the rate of mean reversion. The model exhibits the following six properties: (i) Beliefs are excessively optimistic in good times and excessively pessimistic in bad times. (ii) Asset prices are too volatile. (iii) Excess returns are negatively autocorrelated. (iv) High levels of corporate profits predict negative future excess returns. (v) Real economic activity is excessively volatile; the economy experiences amplified investment cycles. (vi) Corporate profits are positively autocorrelated in the short run and negatively autocorrelated in the medium run. The paper provides an illustrative model of animal spirits, amplified business cycles, and excess volatility.

Complete chirp analysis of a gain-switched pulse using an interferometric two-photon absorption autocorrelation.

PubMed

Chin, Sang Hoon; Kim, Young Jae; Song, Ho Seong; Kim, Dug Young

2006-10-10

We propose a simple but powerful scheme for the complete analysis of the frequency chirp of a gain-switched optical pulse using a fringe-resolved interferometric two-photon absorption autocorrelator. A frequency chirp imposed on the gain-switched pulse from a laser diode was retrieved from both the intensity autocorrelation trace and the envelope of the second-harmonic interference fringe pattern. To verify the accuracy of the proposed phase retrieval method, we have performed an optical pulse compression experiment by using dispersion-compensating fibers with different lengths. We have obtained close agreement by less than a 1% error between the compressed pulse widths and numerically calculated pulse widths.

Noise-tolerant instantaneous heart rate and R-peak detection using short-term autocorrelation for wearable healthcare systems.

PubMed

Fujii, Takahide; Nakano, Masanao; Yamashita, Ken; Konishi, Toshihiro; Izumi, Shintaro; Kawaguchi, Hiroshi; Yoshimoto, Masahiko

2013-01-01

This paper describes a robust method of Instantaneous Heart Rate (IHR) and R-peak detection from noisy electrocardiogram (ECG) signals. Generally, the IHR is calculated from the R-wave interval. Then, the R-waves are extracted from the ECG using a threshold. However, in wearable bio-signal monitoring systems, noise increases the incidence of misdetection and false detection of R-peaks. To prevent incorrect detection, we introduce a short-term autocorrelation (STAC) technique and a small-window autocorrelation (SWAC) technique, which leverages the similarity of QRS complex waveforms. Simulation results show that the proposed method improves the noise tolerance of R-peak detection.

Investment Dynamics with Natural Expectations*

PubMed Central

Fuster, Andreas; Hebert, Benjamin; Laibson, David

2012-01-01

We study an investment model in which agents have the wrong beliefs about the dynamic properties of fundamentals. Specifically, we assume that agents underestimate the rate of mean reversion. The model exhibits the following six properties: (i) Beliefs are excessively optimistic in good times and excessively pessimistic in bad times. (ii) Asset prices are too volatile. (iii) Excess returns are negatively autocorrelated. (iv) High levels of corporate profits predict negative future excess returns. (v) Real economic activity is excessively volatile; the economy experiences amplified investment cycles. (vi) Corporate profits are positively autocorrelated in the short run and negatively autocorrelated in the medium run. The paper provides an illustrative model of animal spirits, amplified business cycles, and excess volatility. PMID:23243469

15 pixels digital autocorrelation spectrometer system

NASA Astrophysics Data System (ADS)

Lee, Changhoon; Kim, Hyo-Ryung; Kim, Kwang-Dong; Chung, Mun-Hee; Timoc, C.

2006-06-01

In this paper describes the system configuration and the some performance test results of the 15 pixels digital autocorrelation spectrometer to be used at the Taeduk Radio Astronomy Observatory (TRAO) of Korea. This autocorrelation spectrometer instrument enclosed in a 3-slot VXI module and controlled via a USB port by a backend PC. This spectrometer system consists of the 4 band-pass filters unit, the digitizer, the 512 lags correlator, the clock distribution unit, and USB controller. And here we describe the frequency accuracy and the root-mean-square noise characteristic of this spectrometer. After some calibration procedure, this spectrometer can be use as the back-end system at TRAO for the 3x5 focal plane array receivers.

A general statistical test for correlations in a finite-length time series.

PubMed

Hanson, Jeffery A; Yang, Haw

2008-06-07

The statistical properties of the autocorrelation function from a time series composed of independently and identically distributed stochastic variables has been studied. Analytical expressions for the autocorrelation function's variance have been derived. It has been found that two common ways of calculating the autocorrelation, moving-average and Fourier transform, exhibit different uncertainty characteristics. For periodic time series, the Fourier transform method is preferred because it gives smaller uncertainties that are uniform through all time lags. Based on these analytical results, a statistically robust method has been proposed to test the existence of correlations in a time series. The statistical test is verified by computer simulations and an application to single-molecule fluorescence spectroscopy is discussed.

Single-channel autocorrelation functions: the effects of time interval omission.

PubMed Central

Ball, F G; Sansom, M S

1988-01-01

We present a general mathematical framework for analyzing the dynamic aspects of single channel kinetics incorporating time interval omission. An algorithm for computing model autocorrelation functions, incorporating time interval omission, is described. We show, under quite general conditions, that the form of these autocorrelations is identical to that which would be obtained if time interval omission was absent. We also show, again under quite general conditions, that zero correlations are necessarily a consequence of the underlying gating mechanism and not an artefact of time interval omission. The theory is illustrated by a numerical study of an allosteric model for the gating mechanism of the locust muscle glutamate receptor-channel. PMID:2455553

Elephants in space and time

Treesearch

Samuel A. Cushman; Michael Chase; Curtice Griffin

2005-01-01

Autocorrelation in animal movements can be both a serious nuisance to analysis and a source of valuable information about the scale and patterns of animal behavior, depending on the question and the techniques employed. In this paper we present an approach to analyzing the patterns of autocorrelation in animal movements that provides a detailed picture of seasonal...

Estimating the Autocorrelated Error Model with Trended Data: Further Results,

DTIC Science & Technology

1979-11-01

Perhaps the most serious deficiency of OLS in the presence of autocorrelation is not inefficiency but bias in its estimated standard errors--a bias...k for all t has variance var(b) = o2/ Tk2 2This refutes Maeshiro’s (1976) conjecture that "an estimator utilizing relevant extraneous information

Using Exponential Smoothing to Specify Intervention Models for Interrupted Time Series.

ERIC Educational Resources Information Center

Mandell, Marvin B.; Bretschneider, Stuart I.

1984-01-01

The authors demonstrate how exponential smoothing can play a role in the identification of the intervention component of an interrupted time-series design model that is analogous to the role that the sample autocorrelation and partial autocorrelation functions serve in the identification of the noise portion of such a model. (Author/BW)

Logistic regression for southern pine beetle outbreaks with spatial and temporal autocorrelation

Treesearch

M. L. Gumpertz; C.-T. Wu; John M. Pye

2000-01-01

Regional outbreaks of southern pine beetle (Dendroctonus frontalis Zimm.) show marked spatial and temporal patterns. While these patterns are of interest in themselves, we focus on statistical methods for estimating the effects of underlying environmental factors in the presence of spatial and temporal autocorrelation. The most comprehensive available information on...

An improved triple collocation algorithm for decomposing autocorrelated and white soil moisture retrieval errors

USDA-ARS?s Scientific Manuscript database

If not properly account for, auto-correlated errors in observations can lead to inaccurate results in soil moisture data analysis and reanalysis. Here, we propose a more generalized form of the triple collocation algorithm (GTC) capable of decomposing the total error variance of remotely-sensed surf...

Formation of a quinoneimine intermediate of 4-fluoro-N-methylaniline by FMO1: carbon oxidation plus defluorination.

PubMed

Driscoll, James P; Aliagas, Ignacio; Harris, Jennifer J; Halladay, Jason S; Khatib-Shahidi, Sheerin; Deese, Alan; Segraves, Nathaniel; Khojasteh-Bakht, S Cyrus

2010-05-17

Here, we report on the mechanism by which flavin-containing monooxygenase 1 (FMO1) mediates the formation of a reactive intermediate of 4-fluoro-N-methylaniline. FMO1 catalyzed a carbon oxidation reaction coupled with defluorination that led to the formation of 4-N-methylaminophenol, which was a reaction first reported by Boersma et al. (Boersma et al. (1993) Drug Metab. Dispos. 21 , 218 - 230). We propose that a labile 1-fluoro-4-(methylimino)cyclohexa-2,5-dienol intermediate was formed leading to an electrophilic quinoneimine intermediate. The identification of N-acetylcysteine adducts by LC-MS/MS and NMR further supports the formation of a quinoneimine intermediate. Incubations containing stable labeled oxygen (H(2)(18)O or (18)O(2)) and ab initio calculations were performed to support the proposed reaction mechanism.

Exploratory spatial data analysis of global MODIS active fire data

NASA Astrophysics Data System (ADS)

Oom, D.; Pereira, J. M. C.

2013-04-01

We performed an exploratory spatial data analysis (ESDA) of autocorrelation patterns in the NASA MODIS MCD14ML Collection 5 active fire dataset, for the period 2001-2009, at the global scale. The dataset was screened, resulting in an annual rate of false alarms and non-vegetation fires ranging from a minimum of 3.1% in 2003 to a maximum of 4.4% in 2001. Hot bare soils and gas flares were the major sources of false alarms and non-vegetation fires. The data were aggregated at 0.5° resolution for the global and local spatial autocorrelation Fire counts were found to be positively correlated up to distances of around 200 km, and negatively for larger distances. A value of 0.80 (p = 0.001, α = 0.05) for Moran's I indicates strong spatial autocorrelation between fires at global scale, with 60% of all cells displaying significant positive or negative spatial correlation. Different types of spatial autocorrelation were mapped and regression diagnostics allowed for the identification of spatial outlier cells, with fire counts much higher or lower than expected, considering their spatial context.

Modified Exponential Weighted Moving Average (EWMA) Control Chart on Autocorrelation Data

NASA Astrophysics Data System (ADS)

Herdiani, Erna Tri; Fandrilla, Geysa; Sunusi, Nurtiti

2018-03-01

In general, observations of the statistical process control are assumed to be mutually independence. However, this assumption is often violated in practice. Consequently, statistical process controls were developed for interrelated processes, including Shewhart, Cumulative Sum (CUSUM), and exponentially weighted moving average (EWMA) control charts in the data that were autocorrelation. One researcher stated that this chart is not suitable if the same control limits are used in the case of independent variables. For this reason, it is necessary to apply the time series model in building the control chart. A classical control chart for independent variables is usually applied to residual processes. This procedure is permitted provided that residuals are independent. In 1978, Shewhart modification for the autoregressive process was introduced by using the distance between the sample mean and the target value compared to the standard deviation of the autocorrelation process. In this paper we will examine the mean of EWMA for autocorrelation process derived from Montgomery and Patel. Performance to be investigated was investigated by examining Average Run Length (ARL) based on the Markov Chain Method.

Dynamical correlation functions of the quadratic coupling spin-Boson model

NASA Astrophysics Data System (ADS)

Zheng, Da-Chuan; Tong, Ning-Hua

2017-06-01

The spin-boson model with quadratic coupling is studied using the bosonic numerical renormalization group method. We focus on the dynamical auto-correlation functions {C}O(ω ), with the operator \\hat{O} taken as {\\hat{{{σ }}}}x, {\\hat{{{σ }}}}z, and \\hat{X}, respectively. In the weak-coupling regime α < {α }{{c}}, these functions show power law ω-dependence in the small frequency limit, with the powers 1+2s, 1+2s, and s, respectively. At the critical point α ={α }{{c}} of the boson-unstable quantum phase transition, the critical exponents y O of these correlation functions are obtained as {y}{{{σ }}x}={y}{{{σ }}z}=1-2s and {y}X=-s, respectively. Here s is the bath index and X is the boson displacement operator. Close to the spin flip point, the high frequency peak of {C}{{{σ }}x}(ω ) is broadened significantly and the line shape changes qualitatively, showing enhanced dephasing at the spin flip point. Project supported by the National Key Basic Research Program of China (Grant No. 2012CB921704), the National Natural Science Foundation of China (Grant No. 11374362), the Fundamental Research Funds for the Central Universities, China, and the Research Funds of Renmin University of China (Grant No. 15XNLQ03).

Reliabilities of Intraindividual Variability Indicators with Autocorrelated Longitudinal Data: Implications for Longitudinal Study Designs.

PubMed

Du, Han; Wang, Lijuan

2018-04-23

Intraindividual variability can be measured by the intraindividual standard deviation ([Formula: see text]), intraindividual variance ([Formula: see text]), estimated hth-order autocorrelation coefficient ([Formula: see text]), and mean square successive difference ([Formula: see text]). Unresolved issues exist in the research on reliabilities of intraindividual variability indicators: (1) previous research only studied conditions with 0 autocorrelations in the longitudinal responses; (2) the reliabilities of [Formula: see text] and [Formula: see text] have not been studied. The current study investigates reliabilities of [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and the intraindividual mean, with autocorrelated longitudinal data. Reliability estimates of the indicators were obtained through Monte Carlo simulations. The impact of influential factors on reliabilities of the intraindividual variability indicators is summarized, and the reliabilities are compared across the indicators. Generally, all the studied indicators of intraindividual variability were more reliable with a more reliable measurement scale and more assessments. The reliabilities of [Formula: see text] were generally lower than those of [Formula: see text] and [Formula: see text], the reliabilities of [Formula: see text] were usually between those of [Formula: see text] and [Formula: see text] unless the scale reliability was large and/or the interindividual standard deviation in autocorrelation coefficients was large, and the reliabilities of the intraindividual mean were generally the highest. An R function is provided for planning longitudinal studies to ensure sufficient reliabilities of the intraindividual indicators are achieved.

Spatial occupancy models applied to atlas data show Southern Ground Hornbills strongly depend on protected areas.

PubMed

Broms, Kristin M; Johnson, Devin S; Altwegg, Res; Conquest, Loveday L

2014-03-01

Determining the range of a species and exploring species--habitat associations are central questions in ecology and can be answered by analyzing presence--absence data. Often, both the sampling of sites and the desired area of inference involve neighboring sites; thus, positive spatial autocorrelation between these sites is expected. Using survey data for the Southern Ground Hornbill (Bucorvus leadbeateri) from the Southern African Bird Atlas Project, we compared advantages and disadvantages of three increasingly complex models for species occupancy: an occupancy model that accounted for nondetection but assumed all sites were independent, and two spatial occupancy models that accounted for both nondetection and spatial autocorrelation. We modeled the spatial autocorrelation with an intrinsic conditional autoregressive (ICAR) model and with a restricted spatial regression (RSR) model. Both spatial models can readily be applied to any other gridded, presence--absence data set using a newly introduced R package. The RSR model provided the best inference and was able to capture small-scale variation that the other models did not. It showed that ground hornbills are strongly dependent on protected areas in the north of their South African range, but less so further south. The ICAR models did not capture any spatial autocorrelation in the data, and they took an order, of magnitude longer than the RSR models to run. Thus, the RSR occupancy model appears to be an attractive choice for modeling occurrences at large spatial domains, while accounting for imperfect detection and spatial autocorrelation.

Chimera states for coupled oscillators.

PubMed

Abrams, Daniel M; Strogatz, Steven H

2004-10-22

Arrays of identical oscillators can display a remarkable spatiotemporal pattern in which phase-locked oscillators coexist with drifting ones. Discovered two years ago, such "chimera states" are believed to be impossible for locally or globally coupled systems; they are peculiar to the intermediate case of nonlocal coupling. Here we present an exact solution for this state, for a ring of phase oscillators coupled by a cosine kernel. We show that the stable chimera state bifurcates from a spatially modulated drift state, and dies in a saddle-node bifurcation with an unstable chimera state.

Incorporating spatial autocorrelation into species distribution models alters forecasts of climate-mediated range shifts.

PubMed

Crase, Beth; Liedloff, Adam; Vesk, Peter A; Fukuda, Yusuke; Wintle, Brendan A

2014-08-01

Species distribution models (SDMs) are widely used to forecast changes in the spatial distributions of species and communities in response to climate change. However, spatial autocorrelation (SA) is rarely accounted for in these models, despite its ubiquity in broad-scale ecological data. While spatial autocorrelation in model residuals is known to result in biased parameter estimates and the inflation of type I errors, the influence of unmodeled SA on species' range forecasts is poorly understood. Here we quantify how accounting for SA in SDMs influences the magnitude of range shift forecasts produced by SDMs for multiple climate change scenarios. SDMs were fitted to simulated data with a known autocorrelation structure, and to field observations of three mangrove communities from northern Australia displaying strong spatial autocorrelation. Three modeling approaches were implemented: environment-only models (most frequently applied in species' range forecasts), and two approaches that incorporate SA; autologistic models and residuals autocovariate (RAC) models. Differences in forecasts among modeling approaches and climate scenarios were quantified. While all model predictions at the current time closely matched that of the actual current distribution of the mangrove communities, under the climate change scenarios environment-only models forecast substantially greater range shifts than models incorporating SA. Furthermore, the magnitude of these differences intensified with increasing increments of climate change across the scenarios. When models do not account for SA, forecasts of species' range shifts indicate more extreme impacts of climate change, compared to models that explicitly account for SA. Therefore, where biological or population processes induce substantial autocorrelation in the distribution of organisms, and this is not modeled, model predictions will be inaccurate. These results have global importance for conservation efforts as inaccurate forecasts lead to ineffective prioritization of conservation activities and potentially to avoidable species extinctions. © 2014 John Wiley & Sons Ltd.

Copper(I)-catalyzed substitution reactions of propargylic amines: importance of C(sp)-C(sp3) bond cleavage in generation of iminium intermediates.

PubMed

Sugiishi, Tsuyuka; Kimura, Akifumi; Nakamura, Hiroyuki

2010-04-21

Substitution reactions of propargylic amines proceed in the presence of copper(I) catalysts. Mechanistic studies showed that C(sp)-C(sp(3)) bond cleavage assisted by nitrogen lone-pair electrons is essential for the reaction, and the resulting iminium intermediates undergo amine exchange, aldehyde exchange, and alkyne addition reactions. Because iminium intermediates are key to aldehyde-alkyne-amine (A(3)) coupling reactions, this transformation is effective not only for reconstruction of propargylic amines but also for chiral induction of racemic compounds in the presence of chiral catalysts.

Two-photon excitation cross-section in light and intermediate atoms

NASA Technical Reports Server (NTRS)

Omidvar, K.

1980-01-01

The method of explicit summation over the intermediate states is used along with LS coupling to derive an expression for two-photon absorption cross section in light and intermediate atoms in terms of integrals over radial wave functions. Two selection rules, one exact and one approximate, are also derived. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum defect method are used. A relationship between the cross section and the oscillator strengths is derived. Cross sections due to selected transitions in nitrogen, oxygen, and chlorine are given. The expression for the cross section is useful in calculating the two-photon absorption in light and intermediate atoms.

Observations of an Intermediate Layer During the Coqui II Campaign

NASA Technical Reports Server (NTRS)

Bishop, R. L.; Earle, G. D.; Herrero, F. A.; Bateman, T. T.

2000-01-01

NASA sounding rocket 21.114, launched March 7, 1998, during the Coqui II campaign, provided neutral wind and plasma density measurements of a weak intermediate layer. The layer was centered near 140 km and had an approximate peak plasma density of 2200 cc. The measured winds were typically less than 40 m/s, in agreement with wind shear formation theory and coincident density observations. The data obtained during the flight allow us to explore the plasma density structure and wind field morphology of the intermediate layer. Coupled with simultaneous data from Arecibo Observatory, the upleg and downleg density profiles provide three spatially separated measurements that enable the first detailed investigation of the horizontal extent and variation of an intermediate layer.

Oxygen evolution from BF3/MnO4-.

PubMed

Yiu, Shek-Man; Man, Wai-Lun; Wang, Xin; Lam, William W Y; Ng, Siu-Mui; Kwong, Hoi-Ki; Lau, Kai-Chung; Lau, Tai-Chu

2011-04-14

MnO(4)(-) is activated by BF(3) to undergo intramolecular coupling of two oxo ligands to generate O(2). DFT calculations suggest that there should be a spin intercrossing between the singlet and triplet potential energy surfaces on going from the active intermediate [MnO(2)(OBF(3))(2)](-) to the O···O coupling transition state.

A Linear Stochastic Dynamical Model of ENSO. Part II: Analysis.

NASA Astrophysics Data System (ADS)

Thompson, C. J.; Battisti, D. S.

2001-02-01

In this study the behavior of a linear, intermediate model of ENSO is examined under stochastic forcing. The model was developed in a companion paper (Part I) and is derived from the Zebiak-Cane ENSO model. Four variants of the model are used whose stabilities range from slightly damped to moderately damped. Each model is run as a simulation while being perturbed by noise that is uncorrelated (white) in space and time. The statistics of the model output show the moderately damped models to be more realistic than the slightly damped models. The moderately damped models have power spectra that are quantitatively quite similar to observations, and a seasonal pattern of variance that is qualitatively similar to observations. All models produce ENSOs that are phase locked to the annual cycle, and all display the `spring barrier' characteristic in their autocorrelation patterns, though in the models this `barrier' occurs during the summer and is less intense than in the observations (inclusion of nonlinear effects is shown to partially remedy this deficiency). The more realistic models also show a decadal variability in the lagged autocorrelation pattern that is qualitatively similar to observations.Analysis of the models shows that the greatest part of the variability comes from perturbations that project onto the first singular vector, which then grow rapidly into the ENSO mode. Essentially, the model output represents many instances of the ENSO mode, with random phase and amplitude, stimulated by the noise through the optimal transient growth of the singular vectors.The limit of predictability for each model is calculated and it is shown that the more realistic (moderately damped) models have worse potential predictability (9-15 months) than the deterministic chaotic models that have been studied widely in the literature. The predictability limits are strongly correlated with the stability of the models' ENSO mode-the more highly damped models having much shorter limits of predictability. A comparison of the two most realistic models shows that even though these models have similar statistics, they have very different predictability limits. The models have a strong seasonal dependence to their predictability limits.The results of this study (with the companion paper) suggest that the linear, stable dynamical model of ENSO is indeed a plausible hypothesis for the observed ENSO. With very reasonable levels of stochastic forcing, the model produces realistic levels of variance, has a realistic spectrum, and qualitatively reproduces the observed seasonal pattern of variance, the autocorrelation pattern, and the ENSO-like decadal variability.

[Enhanced prenatal HIV couple oriented counselling session and couple communication about HIV (ANRS 12127 Prenahtest Trial)].

PubMed

Plazy, M; Orne-Gliemann, J; Balestre, E; Miric, M; Darak, S; Butsashvili, M; Tchendjou, P; Dabis, F; Desgrées du Loû, A

2013-08-01

The Prenahtest study investigated the efficacy of a couple-oriented HIV counselling session (COC) in encouraging couple HIV counselling and testing, and improving intra-couple communication about sexual and reproductive health. We report here on the effect of COC on intra-couple communication about HIV. Within this 4-country trial (India, Georgia, Dominican Republic and Cameroon), 484 to 491 pregnant women per site were recruited and individually randomized to receive either the COC intervention, enhanced counselling with role playing, or standard post-test HIV counselling. Women were interviewed at recruitment, before HIV testing (T0), and 2 to 8 weeks after post-test HIV counselling (T1). Four dichotomous variables documented intra-couple communication about HIV at T1: 1) discussion about HIV, 2) discussion about condom use, 3) suggesting HIV testing and 4) suggesting couple HIV counselling to the partner. An intra-couple HIV communication index was created: low degree of communication ("yes" response to zero or one of the four variables), intermediate degree of communication ("yes" to two or three variables) or high degree of communication ("yes" to the four variables). To estimate the impact of COC on the intra-couple HIV communication index, multivariable logistic regressions were conducted. One thousand six hundred and seven women were included in the analysis of whom 54 (3.4%) were HIV-infected (49 in Cameroon). In the four countries, the counselling group was associated with intra-couple HIV communication (P≤0.03): women allocated to the COC group were significantly more likely to report high or intermediate degrees of intra-couple communication about HIV (versus low degree of communication) than women allocated to standard counselling. COC improved short-term communication about HIV within couples in different sociocultural contexts, a positive finding for a couple approach to HIV prevention. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Optical coupling elements for coherent optical multiport receivers

NASA Astrophysics Data System (ADS)

Langenhorst, Ralf

1992-05-01

Three by three (3 by 3) and four by four (4 by 4) port coupling elements and receivers for heterodyne multiport systems are realized. Commercial (3 by 3) fiber coupling elements were used to achieve a usual (3 by 3) port receiver and a (3 by 3) port receiver in pushpull switching, whose concept was theoretically and experimentally analyzed. It is established that intensity oscillations of laser sources are suppressed by pushpull switching. The influence of thermal noise of opto-electronic input levels is shown to be weaker than in usual (3 by 3) port and (4 by 4) port receivers. Thermal noise effect in pushpull switching is similar to this one in heterodyne receivers. An integrated optical coupling element in LiNbO3 was made with bridge circuit from four waveguide coupling elements and two phase converters, which are electro-optically tunable so that a continuous regulation of intermediate frequency phase can be compensated by temperature variations of the element. To obtain fiber-to-fiber losses lower than a dB, a compact crystal optical coupling element was developed with reference to polarization properties of optical waves. This element supplied the eight necessary intermediate frequency output signals. A direct experimental comparison of bandwidth efficiency of multiport and heterodyne receivers shows a factor two in optical area and a factor three in electrical frequency area.

Computational analysis of kidney scintigrams

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

Vrincianu, D.; Puscasu, E.; Creanga, D.

The scintigraphic investigation of normal and pathological kidneys was carried out using specialized gamma-camera device from nuclear medicine hospital department. Technetium 90m isotope with gamma radiation emission, coupled with vector molecules for kidney tissues was introduced into the subject body, its dynamics being recorded as data source for kidney clearance capacity. Two representative data series were investigated, corresponding to healthy and pathological organs respectively. The semi-quantitative tests applied for the comparison of the two distinct medical situations were: the shape of probability distribution histogram, the power spectrum, the auto-correlation function and the Lyapunov exponent. While power spectrum led to similarmore » results in both cases, significant differences were revealed by means of distribution probability, Lyapunov exponent and correlation time, recommending these numerical tests as possible complementary tools in clinical diagnosis.« less

Economy with the time delay of information flow—The stock market case

NASA Astrophysics Data System (ADS)

Miśkiewicz, Janusz

2012-02-01

Any decision process requires information about the past and present state of the system, but in an economy acquiring data and processing it is an expensive and time-consuming task. Therefore, the state of the system is often measured over some legal interval, analysed after the end of well defined time periods and the results announced much later before any strategic decision is envisaged. The various time delay roles have to be crucially examined. Here, a model of stock market coupled with an economy is investigated to emphasise the role of the time delay span on the information flow. It is shown that the larger the time delay the more important the collective behaviour of agents since one observes time oscillations in the absolute log-return autocorrelations.

The Latent Curve ARMA (P, Q) Panel Model: Longitudinal Data Analysis in Educational Research and Evaluation

ERIC Educational Resources Information Center

Sivo, Stephen; Fan, Xitao

2008-01-01

Autocorrelated residuals in longitudinal data are widely reported as common to longitudinal data. Yet few, if any, researchers modeling growth processes evaluate a priori whether their data have this feature. Sivo, Fan, and Witta (2005) found that not modeling autocorrelated residuals present in longitudinal data severely biases latent curve…

The Use of Time Series Analysis and t Tests with Serially Correlated Data Tests.

ERIC Educational Resources Information Center

Nicolich, Mark J.; Weinstein, Carol S.

1981-01-01

Results of three methods of analysis applied to simulated autocorrelated data sets with an intervention point (varying in autocorrelation degree, variance of error term, and magnitude of intervention effect) are compared and presented. The three methods are: t tests; maximum likelihood Box-Jenkins (ARIMA); and Bayesian Box Jenkins. (Author/AEF)

DETAILED DATA ANALYSIS OF ECHO I, ECHO II AND MOON REFLECTED SIGNALS. VOLUME 2. AUTOCORRELATION FUNCTIONS OF ECHO II REFLECTED SIGNALS,

DTIC Science & Technology

techniques is presented. Two methods for linearizing the data are given. An expression for the specular-to-spattered power ratio is derived, and the inverse ... transform of the autocorrelation function is discussed. The surface roughness of the reflector, the discrete fading rates, and fading frequencies

Lag-One Autocorrelation in Short Series: Estimation and Hypotheses Testing

ERIC Educational Resources Information Center

Solanas, Antonio; Manolov, Rumen; Sierra, Vicenta

2010-01-01

In the first part of the study, nine estimators of the first-order autoregressive parameter are reviewed and a new estimator is proposed. The relationships and discrepancies between the estimators are discussed in order to achieve a clear differentiation. In the second part of the study, the precision in the estimation of autocorrelation is…

Autocorrelation as a source of truncated Lévy flights in foreign exchange rates

NASA Astrophysics Data System (ADS)

Figueiredo, Annibal; Gleria, Iram; Matsushita, Raul; Da Silva, Sergio

2003-05-01

We suggest that the ultraslow speed of convergence associated with truncated Lévy flights (Phys. Rev. Lett. 73 (1994) 2946) may well be explained by autocorrelations in data. We show how a particular type of autocorrelation generates power laws consistent with a truncated Lévy flight. Stock exchanges have been suggested to be modeled by a truncated Lévy flight (Nature 376 (1995) 46; Physica A 297 (2001) 509; Econom. Bull. 7 (2002) 1). Here foreign exchange rate data are taken instead. Scaling power laws in the “probability of return to the origin” are shown to emerge for most currencies. A novel approach to measure how distant a process is from a Gaussian regime is presented.

Usage Autocorrelation Function in the Capacity of Indicator Shape of the Signal in Acoustic Emission Testing of Intricate Castings

NASA Astrophysics Data System (ADS)

Popkov, Artem

2016-01-01

The article contains information about acoustic emission signals analysing using autocorrelation function. Operation factors were analysed, such as shape of signal, the origins time and carrier frequency. The purpose of work is estimating the validity of correlations methods analysing signals. Acoustic emission signal consist of different types of waves, which propagate on different trajectories in object of control. Acoustic emission signal is amplitude-, phase- and frequency-modeling signal. It was described by carrier frequency at a given point of time. Period of signal make up 12.5 microseconds and carrier frequency make up 80 kHz for analysing signal. Usage autocorrelation function like indicator the origin time of acoustic emission signal raises validity localization of emitters.

Minimum Energy of Multicomponent Distillation Systems Using Minimum Additional Heat and Mass Integration Sections

DOE PAGES

Jiang, Zheyu; Ramapriya, Gautham Madenoor; Tawarmalani, Mohit; ...

2018-04-20

Heat and mass integration to consolidate distillation columns in a multicomponent distillation configuration can lead to a number of new energy efficient and cost effective configurations. In this paper, we identify a powerful and simple-to-use fact about heat and mass integration. The newly developed heat and mass integrated configurations, which we call as HMP configurations, involve first introducing thermal couplings to all intermediate transfer streams, followed by consolidating columns associated with a lighter pure product reboiler and a heavier pure product condenser. A systematic method of enumerating all HMP configurations is introduced. We compare the energy savings of HMP configurationsmore » with the well-known fully thermally coupled (FTC) configurations. We demonstrate that HMP configurations can have very similar and sometimes even the same minimum total vapor duty requirement as the FTC configuration, while using far less number of column sections, intermediate transfer streams, and thermal couplings than the FTC configurations.« less

Tracking Site-specific C-C Coupling of Formaldehyde Molecules on Rutile TiO2(110)

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

Zhu, Ke; Xia, Yaobiao; Tang, Miru

2015-06-25

Direct imaging of site-specific reactions of individual mole-cules as a function of temperature is a long-sought goal in molecular science. Here, we report the direct visualization of molecular coupling of formaldehyde on reduced rutile TiO2(110) surfaces as we track the same set of molecules when the temperature is increased from 75 to 170 K using scanning tunneling microscope (STM). Our recent study showed that formaldehyde preferably adsorbs on bridging-bonded oxygen (Ob) vacancy (VO) defect site. Herein, images from the same area as the temperature is increased show that VO-bound formaldehyde couples with Ti-bound formaldehyde forming a diolate intermediate. Exposure ofmore » formaldehyde at room temperature leads to diolate as the majority species on the surface and no VO-bound formaldehyde is observed. The diolate species are the key reaction intermediates in the formation of ethylene reported in previous ensemble-averaged studies.« less

Electronic transport properties of intermediately coupled superconductors: PdTe2 and Cu0.04PdTe2

NASA Astrophysics Data System (ADS)

Hooda, M. K.; Yadav, C. S.

2018-01-01

We have investigated the electrical resistivity (1.8-480 K), Seebeck coefficient (2.5-300 K) and thermal conductivity (2.5-300 K) of PdTe2 and 4% Cu intercalated PdTe2 compounds. The electrical resistivity for the compounds shows a Bloch-Gruneisen-type linear temperature (T) dependence for 100 \\text{K}, and Fermi liquid behavior (ρ (T) \\propto T2) for T<50 \\text{K} . Seebeck coefficient data exhibit a strong competition between Normal (N) and Umklapp (U) scattering processes at low T. The low-T, thermal conductivity (κ) of the compounds is strongly dominated by the electronic contribution, and exhibits a rare linear T-dependence below 10 K. However, high-T, κ (T) shows the usual 1/T -dependence, dominated by the U-scattering process. The electron-phonon coupling parameters, estimated from the low-T, specific-heat data and first-principle electronic structure calculations suggest that PdTe2 and Cu0.04PdTe2 are intermediately coupled superconductors.

Minimum Energy of Multicomponent Distillation Systems Using Minimum Additional Heat and Mass Integration Sections

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

Jiang, Zheyu; Ramapriya, Gautham Madenoor; Tawarmalani, Mohit

Heat and mass integration to consolidate distillation columns in a multicomponent distillation configuration can lead to a number of new energy efficient and cost effective configurations. In this paper, we identify a powerful and simple-to-use fact about heat and mass integration. The newly developed heat and mass integrated configurations, which we call as HMP configurations, involve first introducing thermal couplings to all intermediate transfer streams, followed by consolidating columns associated with a lighter pure product reboiler and a heavier pure product condenser. A systematic method of enumerating all HMP configurations is introduced. We compare the energy savings of HMP configurationsmore » with the well-known fully thermally coupled (FTC) configurations. We demonstrate that HMP configurations can have very similar and sometimes even the same minimum total vapor duty requirement as the FTC configuration, while using far less number of column sections, intermediate transfer streams, and thermal couplings than the FTC configurations.« less

Voltage-Dependent Gating: Novel Insights from KCNQ1 Channels

PubMed Central

Cui, Jianmin

2016-01-01

Gating of voltage-dependent cation channels involves three general molecular processes: voltage sensor activation, sensor-pore coupling, and pore opening. KCNQ1 is a voltage-gated potassium (Kv) channel whose distinctive properties have provided novel insights on fundamental principles of voltage-dependent gating. 1) Similar to other Kv channels, KCNQ1 voltage sensor activation undergoes two resolvable steps; but, unique to KCNQ1, the pore opens at both the intermediate and activated state of voltage sensor activation. The voltage sensor-pore coupling differs in the intermediate-open and the activated-open states, resulting in changes of open pore properties during voltage sensor activation. 2) The voltage sensor-pore coupling and pore opening require the membrane lipid PIP2 and intracellular ATP, respectively, as cofactors, thus voltage-dependent gating is dependent on multiple stimuli, including the binding of intracellular signaling molecules. These mechanisms underlie the extraordinary KCNE1 subunit modification of the KCNQ1 channel and have significant physiological implications. PMID:26745405

Use of a biosynthetic intermediate to explore the chemical diversity of pseudo-natural fungal polyketides.

PubMed

Asai, Teigo; Tsukada, Kento; Ise, Satomi; Shirata, Naoki; Hashimoto, Makoto; Fujii, Isao; Gomi, Katsuya; Nakagawara, Kosuke; Kodama, Eiichi N; Oshima, Yoshiteru

2015-09-01

The structural complexity and diversity of natural products make them attractive sources for potential drug discovery, with their characteristics being derived from the multi-step combination of enzymatic and non-enzymatic conversions of intermediates in each biosynthetic pathway. Intermediates that exhibit multipotent behaviour have great potential for use as starting points in diversity-oriented synthesis. Inspired by the biosynthetic pathways that form complex metabolites from simple intermediates, we developed a semi-synthetic process that combines heterologous biosynthesis and artificial diversification. The heterologous biosynthesis of fungal polyketide intermediates led to the isolation of novel oligomers and provided evidence for ortho-quinonemethide equivalency in their isochromene form. The intrinsic reactivity of the isochromene polyketide enabled us to access various new chemical entities by modifying and remodelling the polyketide core and through coupling with indole molecules. We thus succeeded in generating exceptionally diverse pseudo-natural polyketides through this process and demonstrated an advanced method of using biosynthetic intermediates.

Use of a biosynthetic intermediate to explore the chemical diversity of pseudo-natural fungal polyketides

NASA Astrophysics Data System (ADS)

Asai, Teigo; Tsukada, Kento; Ise, Satomi; Shirata, Naoki; Hashimoto, Makoto; Fujii, Isao; Gomi, Katsuya; Nakagawara, Kosuke; Kodama, Eiichi N.; Oshima, Yoshiteru

2015-09-01

The structural complexity and diversity of natural products make them attractive sources for potential drug discovery, with their characteristics being derived from the multi-step combination of enzymatic and non-enzymatic conversions of intermediates in each biosynthetic pathway. Intermediates that exhibit multipotent behaviour have great potential for use as starting points in diversity-oriented synthesis. Inspired by the biosynthetic pathways that form complex metabolites from simple intermediates, we developed a semi-synthetic process that combines heterologous biosynthesis and artificial diversification. The heterologous biosynthesis of fungal polyketide intermediates led to the isolation of novel oligomers and provided evidence for ortho-quinonemethide equivalency in their isochromene form. The intrinsic reactivity of the isochromene polyketide enabled us to access various new chemical entities by modifying and remodelling the polyketide core and through coupling with indole molecules. We thus succeeded in generating exceptionally diverse pseudo-natural polyketides through this process and demonstrated an advanced method of using biosynthetic intermediates.

Hydroxyacetone production from C 3 Criegee intermediates

DOE PAGES

Taatjes, Craig A.; Liu, Fang; Rotavera, Brandon; ...

2016-12-21

Hydroxyacetone (CH 3C(O)CH 2OH) is observed as a stable end product from reactions of the (CH 3) 2COO Criegee intermediate, acetone oxide, in a flow tube coupled with multiplexed photoionization mass spectrometer detection. In the experiment, the isomers at m/z = 74 are distinguished by their different photoionization spectra and reaction times. Hydroxyacetone is observed as a persistent signal at longer reaction times at a higher photoionization threshold of ca. 9.7 eV than Criegee intermediate and definitively identified by comparison with the known photoionization spectrum. Complementary electronic structure calculations reveal multiple possible reaction pathways for hydroxyacetone formation, including unimolecular isomerizationmore » via hydrogen atom transfer and –OH group migration as well as self-reaction of Criegee intermediates. Varying the concentration of Criegee intermediates suggests contributions from both unimolecular and self-reaction pathways to hydroxyacetone. As a result, the hydroxyacetone end product can provide an effective, stable marker for the production of transient Criegee intermediates in future studies of alkene ozonolysis.« less

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

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

Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de

2014-09-28

Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamicalmore » calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B{sup ~} {sup 1}A{sup ′}←X{sup ~} {sup 1}A{sup ′} UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation.« less

The costs and service implications of substituting intermediate care for acute hospital care.

PubMed

Mayhew, Leslie; Lawrence, David

2006-05-01

Intermediate care is part of a package of initiatives introduced by the UK Government mainly to relieve pressure on acute hospital beds and reduce delayed discharge (bed blocking). Intermediate care involves caring for patients in a range of settings, such as in the home or community or in nursing and residential homes. This paper considers the scope of intermediate care and its role in relation to acute hospital services. In particular, it develops a framework that can be used to inform decisions about the most cost-effective care pathways for given clinical situations, and also for wider planning purposes. It does this by providing a model for evaluating the costs of intermediate care services provided by different agencies and techniques for calibrating the model locally. It finds that consistent application of the techniques over a period of time, coupled with sound planning and accounting, should result in savings to the health economy.

Image correlation microscopy for uniform illumination.

PubMed

Gaborski, T R; Sealander, M N; Ehrenberg, M; Waugh, R E; McGrath, J L

2010-01-01

Image cross-correlation microscopy is a technique that quantifies the motion of fluorescent features in an image by measuring the temporal autocorrelation function decay in a time-lapse image sequence. Image cross-correlation microscopy has traditionally employed laser-scanning microscopes because the technique emerged as an extension of laser-based fluorescence correlation spectroscopy. In this work, we show that image correlation can also be used to measure fluorescence dynamics in uniform illumination or wide-field imaging systems and we call our new approach uniform illumination image correlation microscopy. Wide-field microscopy is not only a simpler, less expensive imaging modality, but it offers the capability of greater temporal resolution over laser-scanning systems. In traditional laser-scanning image cross-correlation microscopy, lateral mobility is calculated from the temporal de-correlation of an image, where the characteristic length is the illuminating laser beam width. In wide-field microscopy, the diffusion length is defined by the feature size using the spatial autocorrelation function. Correlation function decay in time occurs as an object diffuses from its original position. We show that theoretical and simulated comparisons between Gaussian and uniform features indicate the temporal autocorrelation function depends strongly on particle size and not particle shape. In this report, we establish the relationships between the spatial autocorrelation function feature size, temporal autocorrelation function characteristic time and the diffusion coefficient for uniform illumination image correlation microscopy using analytical, Monte Carlo and experimental validation with particle tracking algorithms. Additionally, we demonstrate uniform illumination image correlation microscopy analysis of adhesion molecule domain aggregation and diffusion on the surface of human neutrophils.

Linking landscape characteristics to local grizzly bear abundance using multiple detection methods in a hierarchical model

USGS Publications Warehouse

Graves, T.A.; Kendall, Katherine C.; Royle, J. Andrew; Stetz, J.B.; Macleod, A.C.

2011-01-01

Few studies link habitat to grizzly bear Ursus arctos abundance and these have not accounted for the variation in detection or spatial autocorrelation. We collected and genotyped bear hair in and around Glacier National Park in northwestern Montana during the summer of 2000. We developed a hierarchical Markov chain Monte Carlo model that extends the existing occupancy and count models by accounting for (1) spatially explicit variables that we hypothesized might influence abundance; (2) separate sub-models of detection probability for two distinct sampling methods (hair traps and rub trees) targeting different segments of the population; (3) covariates to explain variation in each sub-model of detection; (4) a conditional autoregressive term to account for spatial autocorrelation; (5) weights to identify most important variables. Road density and per cent mesic habitat best explained variation in female grizzly bear abundance; spatial autocorrelation was not supported. More female bears were predicted in places with lower road density and with more mesic habitat. Detection rates of females increased with rub tree sampling effort. Road density best explained variation in male grizzly bear abundance and spatial autocorrelation was supported. More male bears were predicted in areas of low road density. Detection rates of males increased with rub tree and hair trap sampling effort and decreased over the sampling period. We provide a new method to (1) incorporate multiple detection methods into hierarchical models of abundance; (2) determine whether spatial autocorrelation should be included in final models. Our results suggest that the influence of landscape variables is consistent between habitat selection and abundance in this system.

The Effect of Alcohol on Emotional Inertia: A Test of Alcohol Myopia

PubMed Central

Fairbairn, Catharine E.; Sayette, Michael A.

2017-01-01

Alcohol Myopia (AM) has emerged as one of the most widely-researched theories of alcohol’s effects on emotional experience. Given this theory’s popularity it is notable that a central tenet of AM has not been tested—namely, that alcohol creates a myopic focus on the present moment, limiting the extent to which the present is permeated by emotions derived from prior experience. We aimed to test the impact of alcohol on moment-to-moment fluctuations in affect, applying advances in emotion assessment and statistical analysis to test this aspect of AM without drawing the attention of participants to their own emotional experiences. We measured emotional fluctuations using autocorrelation, a statistic borrowed from time-series analysis measuring the correlation between successive observations in time. High emotion autocorrelation is termed “emotional inertia” and linked to negative mood outcomes. Seven-hundred-twenty social drinkers consumed alcohol, placebo, or control beverages in groups of three over a 36-min group formation task. We indexed affect using the Duchenne smile, recorded continuously during the interaction (34.9 million video frames) according to Paul Ekman’s Facial Action Coding System. Autocorrelation of Duchenne smiling emerged as the most consistent predictor of self-reported mood and social bonding when compared with Duchenne smiling mean, standard deviation, and linear trend. Alcohol reduced affective autocorrelation, and autocorrelation mediated the link between alcohol and self-reported mood and social outcomes. Findings suggest that alcohol enhances our ability to freely enjoy the present moment untethered by past experience and highlight the importance of emotion dynamics in research examining affective correlates of psychopathology. PMID:24016015

Advanced PIC-MCC simulation for the investigation of step-ionization effect in intermediate-pressure capacitively coupled plasmas

NASA Astrophysics Data System (ADS)

Kim, Jin Seok; Hur, Min Young; Kim, Chang Ho; Kim, Ho Jun; Lee, Hae June

2018-03-01

A two-dimensional parallelized particle-in-cell simulation has been developed to simulate a capacitively coupled plasma reactor. The parallelization using graphics processing units is applied to resolve the heavy computational load. It is found that the step-ionization plays an important role in the intermediate gas pressure of a few Torr. Without the step-ionization, the average electron density decreases while the effective electron temperature increases with the increase of gas pressure at a fixed power. With the step-ionization, however, the average electron density increases while the effective electron temperature decreases with the increase of gas pressure. The cases with the step-ionization agree well with the tendency of experimental measurement. The electron energy distribution functions show that the population of electrons having intermediate energy from 4.2 to 12 eV is relaxed by the step-ionization. Also, it was observed that the power consumption by the electrons is increasing with the increase of gas pressure by the step-ionization process, while the power consumption by the ions decreases with the increase of gas pressure.

Effects of a Health Behavior Change Model-Based HIV/STI Prevention Intervention on Condom Use among Heterosexual Couples: A Randomized Trial

ERIC Educational Resources Information Center

Harvey, S. Marie; Kraft, Joan Marie; West, Stephen G.; Taylor, Aaron B.; Pappas-DeLuca, Katina A.; Beckman, Linda J.

2009-01-01

This study examines an intervention for heterosexual couples to prevent human immunodeficiency virus/sexually transmitted infections. It also evaluates the effect of the intervention, which is based on current models of health behavior change, on intermediate outcomes (individual and relationship factors) and consistency of condom use. Eligible…

The method of trend analysis of parameters time series of gas-turbine engine state

NASA Astrophysics Data System (ADS)

Hvozdeva, I.; Myrhorod, V.; Derenh, Y.

2017-10-01

This research substantiates an approach to interval estimation of time series trend component. The well-known methods of spectral and trend analysis are used for multidimensional data arrays. The interval estimation of trend component is proposed for the time series whose autocorrelation matrix possesses a prevailing eigenvalue. The properties of time series autocorrelation matrix are identified.

Periodicity in the autocorrelation function as a mechanism for regularly occurring zero crossings or extreme values of a Gaussian process.

PubMed

Wilson, Lorna R M; Hopcraft, Keith I

2017-12-01

The problem of zero crossings is of great historical prevalence and promises extensive application. The challenge is to establish precisely how the autocorrelation function or power spectrum of a one-dimensional continuous random process determines the density function of the intervals between the zero crossings of that process. This paper investigates the case where periodicities are incorporated into the autocorrelation function of a smooth process. Numerical simulations, and statistics about the number of crossings in a fixed interval, reveal that in this case the zero crossings segue between a random and deterministic point process depending on the relative time scales of the periodic and nonperiodic components of the autocorrelation function. By considering the Laplace transform of the density function, we show that incorporating correlation between successive intervals is essential to obtaining accurate results for the interval variance. The same method enables prediction of the density function tail in some regions, and we suggest approaches for extending this to cover all regions. In an ever-more complex world, the potential applications for this scale of regularity in a random process are far reaching and powerful.

Periodicity in the autocorrelation function as a mechanism for regularly occurring zero crossings or extreme values of a Gaussian process

NASA Astrophysics Data System (ADS)

Wilson, Lorna R. M.; Hopcraft, Keith I.

2017-12-01

The problem of zero crossings is of great historical prevalence and promises extensive application. The challenge is to establish precisely how the autocorrelation function or power spectrum of a one-dimensional continuous random process determines the density function of the intervals between the zero crossings of that process. This paper investigates the case where periodicities are incorporated into the autocorrelation function of a smooth process. Numerical simulations, and statistics about the number of crossings in a fixed interval, reveal that in this case the zero crossings segue between a random and deterministic point process depending on the relative time scales of the periodic and nonperiodic components of the autocorrelation function. By considering the Laplace transform of the density function, we show that incorporating correlation between successive intervals is essential to obtaining accurate results for the interval variance. The same method enables prediction of the density function tail in some regions, and we suggest approaches for extending this to cover all regions. In an ever-more complex world, the potential applications for this scale of regularity in a random process are far reaching and powerful.

[Temporal and spatial characteristics of ecological risk in Shunyi, Beijing, China based on landscape structure.

PubMed

Qing, Feng Ting; Peng, Yu

2016-05-01

Based on the remote sensing data in 1997, 2001, 2005, 2009 and 2013, this article classified the landscape types of Shunyi, and the ecological risk index was built based on landscape disturbance index and landscape fragility. The spatial auto-correlation and geostatistical analysis by GS + and ArcGIS was used to study temporal and spatial changes of ecological risk. The results showed that eco-risk degree in the study region had positive spatial correlation which decreased with the increasing grain size. Within a certain grain range (<12 km), the spatial auto-correlation had an obvious dependence on scale. The random variation of spatial heterogeneity was less than spatial auto-correlation variation from 1997 to 2013, which meant the auto-correlation had a dominant role in spatial heterogeneity. The ecological risk of Shunyi was mainly at moderate level during the study period. The area of the district with higher and lower ecological risk increased, while that of mode-rate ecological risk decreased. The area with low ecological risk was mainly located in the airport region and forest of southeast Shunyi, while that with high ecological risk was mainly concentrated in the water landscape, such as the banks of Chaobai River.

Non-Kondo many-body physics in a Majorana-based Kondo type system

NASA Astrophysics Data System (ADS)

van Beek, Ian J.; Braunecker, Bernd

2016-09-01

We carry out a theoretical analysis of a prototypical Majorana system, which demonstrates the existence of a Majorana-mediated many-body state and an associated intermediate low-energy fixed point. Starting from two Majorana bound states, hosted by a Coulomb-blockaded topological superconductor and each coupled to a separate lead, we derive an effective low-energy Hamiltonian, which displays a Kondo-like character. However, in contrast to the Kondo model which tends to a strong- or weak-coupling limit under renormalization, we show that this effective Hamiltonian scales to an intermediate fixed point, whose existence is contingent upon teleportation via the Majorana modes. We conclude by determining experimental signatures of this fixed point, as well as the exotic many-body state associated with it.

A Possible Application of Coherent Light Scattering on Biological Fluids

NASA Astrophysics Data System (ADS)

Chicea, Dan; Chicea, Liana Maria

2007-04-01

Human urine from both healthy patients and patients with different diseases was used as scattering medium in a coherent light scattering experiment. The time variation of the light intensity in the far field speckle image was acquired using a data acquisition system on a PC and a time series resulted for each sample. The autocorrelation function for each sample was calculated and the autocorrelation time was determined. The same samples were analyzed in a medical laboratory using the standard procedure. We found so far that the autocorrelation time is differently modified by the presence of pus, albumin, urobilin and sediments. The results suggest a fast procedure that can be used as laboratory test to detect the presence not of each individual component in suspensions but of big conglomerates as albumin, cylinders, oxalate crystals.

Employing the Hilbert-Huang Transform to analyze observed natural complex signals: Calm wind meandering cases

NASA Astrophysics Data System (ADS)

Martins, Luis Gustavo Nogueira; Stefanello, Michel Baptistella; Degrazia, Gervásio Annes; Acevedo, Otávio Costa; Puhales, Franciano Scremin; Demarco, Giuliano; Mortarini, Luca; Anfossi, Domenico; Roberti, Débora Regina; Costa, Felipe Denardin; Maldaner, Silvana

2016-11-01

In this study we analyze natural complex signals employing the Hilbert-Huang spectral analysis. Specifically, low wind meandering meteorological data are decomposed into turbulent and non turbulent components. These non turbulent movements, responsible for the absence of a preferential direction of the horizontal wind, provoke negative lobes in the meandering autocorrelation functions. The meandering characteristic time scales (meandering periods) are determined from the spectral peak provided by the Hilbert-Huang marginal spectrum. The magnitudes of the temperature and horizontal wind meandering period obtained agree with the results found from the best fit of the heuristic meandering autocorrelation functions. Therefore, the new method represents a new procedure to evaluate meandering periods that does not employ mathematical expressions to represent observed meandering autocorrelation functions.

Spatial structure, sampling design and scale in remotely-sensed imagery of a California savanna woodland

NASA Technical Reports Server (NTRS)

Mcgwire, K.; Friedl, M.; Estes, J. E.

1993-01-01

This article describes research related to sampling techniques for establishing linear relations between land surface parameters and remotely-sensed data. Predictive relations are estimated between percentage tree cover in a savanna environment and a normalized difference vegetation index (NDVI) derived from the Thematic Mapper sensor. Spatial autocorrelation in original measurements and regression residuals is examined using semi-variogram analysis at several spatial resolutions. Sampling schemes are then tested to examine the effects of autocorrelation on predictive linear models in cases of small sample sizes. Regression models between image and ground data are affected by the spatial resolution of analysis. Reducing the influence of spatial autocorrelation by enforcing minimum distances between samples may also improve empirical models which relate ground parameters to satellite data.

A Bayesian Approach for Summarizing and Modeling Time-Series Exposure Data with Left Censoring.

PubMed

Houseman, E Andres; Virji, M Abbas

2017-08-01

Direct reading instruments are valuable tools for measuring exposure as they provide real-time measurements for rapid decision making. However, their use is limited to general survey applications in part due to issues related to their performance. Moreover, statistical analysis of real-time data is complicated by autocorrelation among successive measurements, non-stationary time series, and the presence of left-censoring due to limit-of-detection (LOD). A Bayesian framework is proposed that accounts for non-stationary autocorrelation and LOD issues in exposure time-series data in order to model workplace factors that affect exposure and estimate summary statistics for tasks or other covariates of interest. A spline-based approach is used to model non-stationary autocorrelation with relatively few assumptions about autocorrelation structure. Left-censoring is addressed by integrating over the left tail of the distribution. The model is fit using Markov-Chain Monte Carlo within a Bayesian paradigm. The method can flexibly account for hierarchical relationships, random effects and fixed effects of covariates. The method is implemented using the rjags package in R, and is illustrated by applying it to real-time exposure data. Estimates for task means and covariates from the Bayesian model are compared to those from conventional frequentist models including linear regression, mixed-effects, and time-series models with different autocorrelation structures. Simulations studies are also conducted to evaluate method performance. Simulation studies with percent of measurements below the LOD ranging from 0 to 50% showed lowest root mean squared errors for task means and the least biased standard deviations from the Bayesian model compared to the frequentist models across all levels of LOD. In the application, task means from the Bayesian model were similar to means from the frequentist models, while the standard deviations were different. Parameter estimates for covariates were significant in some frequentist models, but in the Bayesian model their credible intervals contained zero; such discrepancies were observed in multiple datasets. Variance components from the Bayesian model reflected substantial autocorrelation, consistent with the frequentist models, except for the auto-regressive moving average model. Plots of means from the Bayesian model showed good fit to the observed data. The proposed Bayesian model provides an approach for modeling non-stationary autocorrelation in a hierarchical modeling framework to estimate task means, standard deviations, quantiles, and parameter estimates for covariates that are less biased and have better performance characteristics than some of the contemporary methods. Published by Oxford University Press on behalf of the British Occupational Hygiene Society 2017.

Gamma-Ray Light Curves And Variability Of Bright Fermi -Detected Blazars

DOE PAGES

Abdo, A. A.

2010-09-22

This paper presents light curves as well as the first systematic characterization of variability of the 106 objects in the high-confidence Fermi Large Area Telescope Bright AGN Sample (LBAS). Weekly light curves of this sample, obtained during the first 11 months of the Fermi survey (2008 August 4-2009 July 4), are tested for variability and their properties are quantified through autocorrelation function and structure function analysis. For the brightest sources, 3 or 4 day binned light curves are extracted in order to determine power density spectra (PDSs) and to fit the temporal structure of major flares. More than 50% ofmore » the sources are found to be variable with high significance, where high states do not exceed 1/4 of the total observation range. Variation amplitudes are larger for flat spectrum radio quasars and low/intermediate synchrotron frequency peaked BL Lac objects. Autocorrelation timescales derived from weekly light curves vary from four to a dozen of weeks. Variable sources of the sample have weekly and 3-4 day bin light curves that can be described by 1/f α PDS, and show two kinds of gamma-ray variability: (1) rather constant baseline with sporadic flaring activity characterized by flatter PDS slopes resembling flickering and red noise with occasional intermittence and (2)—measured for a few blazars showing strong activity—complex and structured temporal profiles characterized by long-term memory and steeper PDS slopes, reflecting a random walk underlying mechanism. The average slope of the PDS of the brightest 22 FSRQs and of the 6 brightest BL Lacs is 1.5 and 1.7, respectively. The study of temporal profiles of well-resolved flares observed in the 10 brightest LBAS sources shows that they generally have symmetric profiles and that their total duration vary between 10 and 100 days. Results presented here can assist in source class recognition for unidentified sources and can serve as reference for more detailed analysis of the brightest gamma-ray blazars.« less

An Expert System for the Evaluation of Cost Models

DTIC Science & Technology

1990-09-01

contrast to the condition of equal error variance, called homoscedasticity. (Reference: Applied Linear Regression Models by John Neter - page 423...normal. (Reference: Applied Linear Regression Models by John Neter - page 125) Click Here to continue -> Autocorrelation Click Here for the index - Index...over time. Error terms correlated over time are said to be autocorrelated or serially correlated. (REFERENCE: Applied Linear Regression Models by John

The Spatial Distribution of Adult Obesity Prevalence in Denver County, Colorado: An Empirical Bayes Approach to Adjust EHR-Derived Small Area Estimates.

PubMed

Tabano, David C; Bol, Kirk; Newcomer, Sophia R; Barrow, Jennifer C; Daley, Matthew F

2017-12-06

Measuring obesity prevalence across geographic areas should account for environmental and socioeconomic factors that contribute to spatial autocorrelation, the dependency of values in estimates across neighboring areas, to mitigate the bias in measures and risk of type I errors in hypothesis testing. Dependency among observations across geographic areas violates statistical independence assumptions and may result in biased estimates. Empirical Bayes (EB) estimators reduce the variability of estimates with spatial autocorrelation, which limits the overall mean square-error and controls for sample bias. Using the Colorado Body Mass Index (BMI) Monitoring System, we modeled the spatial autocorrelation of adult (≥ 18 years old) obesity (BMI ≥ 30 kg m 2 ) measurements using patient-level electronic health record data from encounters between January 1, 2009, and December 31, 2011. Obesity prevalence was estimated among census tracts with >=10 observations in Denver County census tracts during the study period. We calculated the Moran's I statistic to test for spatial autocorrelation across census tracts, and mapped crude and EB obesity prevalence across geographic areas. In Denver County, there were 143 census tracts with 10 or more observations, representing a total of 97,710 adults with a valid BMI. The crude obesity prevalence for adults in Denver County was 29.8 percent (95% CI 28.4-31.1%) and ranged from 12.8 to 45.2 percent across individual census tracts. EB obesity prevalence was 30.2 percent (95% CI 28.9-31.5%) and ranged from 15.3 to 44.3 percent across census tracts. Statistical tests using the Moran's I statistic suggest adult obesity prevalence in Denver County was distributed in a non-random pattern. Clusters of EB obesity estimates were highly significant (alpha=0.05) in neighboring census tracts. Concentrations of obesity estimates were primarily in the west and north in Denver County. Statistical tests reveal adult obesity prevalence exhibit spatial autocorrelation in Denver County at the census tract level. EB estimates for obesity prevalence can be used to control for spatial autocorrelation between neighboring census tracts and may produce less biased estimates of obesity prevalence.

Moho depth across the Trans-European Suture Zone from ambient vibration autocorrelations

NASA Astrophysics Data System (ADS)

Becker, Gesa; Knapmeyer-Endrun, Brigitte

2017-04-01

In 2018 the InSight mission to Mars will deploy a seismic station on the planet. This seismic station will consist of a three-component very broadband seismic sensor and a collocated three-component short period seismometer. Single station methods are therefore needed to extract information from the data and learn more about the interior structure of Mars. One potential method is the extraction of reflected phases from autocorrelations. Here autocorrelations are derived from ambient seismic noise to make the most of the data expected, as seismicity on Mars is likely less abundant than on Earth. These autocorrelations are calculated using a phase autocorrelation algorithm and time-frequency domain phase-weighted stacking as the main processing steps in addition to smoothing the spectrum of the data with a short term-long term average algorithm. Afterward the obtained results are filtered and analyzed in the frequency range of 1-2 Hz. The developed processing scheme is applied to data from permanent seismic stations located in different geological provinces across Europe, i.e. the Upper Rhine Graben, Central European Platform, Bohemian Massif, Northern German and Polish Basin, and the East European Craton, with varying Moho depths between 25-50 km. These crustal thicknesses are comparable to various estimates for Mars, therefore providing a good reference and indication of resolvability for Moho depths that might be encountered at the landing site. Changes in reflectivity can be observed in the calculated autocorrelations. The lag times of these changes are converted into depths with the help of available velocity information (EPcrust and local models for Poland and the Czech Republic, respectively) and the results are compared to existing information on Moho depths, which show good agreement. The results are temporarily stable, but show a clear correlation with the existence of cultural noise. Based on the closely located broadband and short period stations of the GERESS-array, it is shown that the processing scheme is also applicable to short period stations. Subsequently it is applied to the mainly short period and temporary stations of the PASSEQ network along the seismic profile POLONAISE P4, running from Eastern Germany to Lithuania crossing the Trans-European Suture Zone.

Using PPI network autocorrelation in hierarchical multi-label classification trees for gene function prediction.

PubMed

Stojanova, Daniela; Ceci, Michelangelo; Malerba, Donato; Dzeroski, Saso

2013-09-26

Ontologies and catalogs of gene functions, such as the Gene Ontology (GO) and MIPS-FUN, assume that functional classes are organized hierarchically, that is, general functions include more specific ones. This has recently motivated the development of several machine learning algorithms for gene function prediction that leverages on this hierarchical organization where instances may belong to multiple classes. In addition, it is possible to exploit relationships among examples, since it is plausible that related genes tend to share functional annotations. Although these relationships have been identified and extensively studied in the area of protein-protein interaction (PPI) networks, they have not received much attention in hierarchical and multi-class gene function prediction. Relations between genes introduce autocorrelation in functional annotations and violate the assumption that instances are independently and identically distributed (i.i.d.), which underlines most machine learning algorithms. Although the explicit consideration of these relations brings additional complexity to the learning process, we expect substantial benefits in predictive accuracy of learned classifiers. This article demonstrates the benefits (in terms of predictive accuracy) of considering autocorrelation in multi-class gene function prediction. We develop a tree-based algorithm for considering network autocorrelation in the setting of Hierarchical Multi-label Classification (HMC). We empirically evaluate the proposed algorithm, called NHMC (Network Hierarchical Multi-label Classification), on 12 yeast datasets using each of the MIPS-FUN and GO annotation schemes and exploiting 2 different PPI networks. The results clearly show that taking autocorrelation into account improves the predictive performance of the learned models for predicting gene function. Our newly developed method for HMC takes into account network information in the learning phase: When used for gene function prediction in the context of PPI networks, the explicit consideration of network autocorrelation increases the predictive performance of the learned models. Overall, we found that this holds for different gene features/ descriptions, functional annotation schemes, and PPI networks: Best results are achieved when the PPI network is dense and contains a large proportion of function-relevant interactions.

Source localization of narrow band signals in multipath environments, with application to marine mammals

NASA Astrophysics Data System (ADS)

Valtierra, Robert Daniel

Passive acoustic localization has benefited from many major developments and has become an increasingly important focus point in marine mammal research. Several challenges still remain. This work seeks to address several of these challenges such as tracking the calling depths of baleen whales. In this work, data from an array of widely spaced Marine Acoustic Recording Units (MARUs) was used to achieve three dimensional localization by combining the methods Time Difference of Arrival (TDOA) and Direct-Reflected Time Difference of Arrival (DRTD) along with a newly developed autocorrelation technique. TDOA was applied to data for two dimensional (latitude and longitude) localization and depth was resolved using DRTD. Previously, DRTD had been limited to pulsed broadband signals, such as sperm whale or dolphin echolocation, where individual direct and reflected signals are separated in time. Due to the length of typical baleen whale vocalizations, individual multipath signal arrivals can overlap making time differences of arrival difficult to resolve. This problem can be solved using an autocorrelation, which can extract reflection information from overlapping signals. To establish this technique, a derivation was made to model the autocorrelation of a direct signal and its overlapping reflection. The model was exploited to derive performance limits allowing for prediction of the minimum resolvable direct-reflected time difference for a known signal type. The dependence on signal parameters (sweep rate, call duration) was also investigated. The model was then verified using both recorded and simulated data from two analysis cases for North Atlantic right whales (NARWs, Eubalaena glacialis) and humpback whales (Megaptera noveaengliae). The newly developed autocorrelation technique was then combined with DRTD and tested using data from playback transmissions to localize an acoustic transducer at a known depth and location. The combined DRTD-autocorrelation methods enabled calling depth and range estimations of a vocalizing NARW and humpback whale in two separate cases. The DRTD-autocorrelation method was then combined with TDOA to create a three dimensional track of a NARW in the Stellwagen Bank National Marine Sanctuary. Results from these experiments illustrated the potential of the combined methods to successfully resolve baleen calling depths in three dimensions.

Diffusion Filters for Variational Data Assimilation of Sea Surface Temperature in an Intermediate Climate Model

DTIC Science & Technology

2015-01-01

over data-dense regions. After that, a perfect twin data assimilation experiment framework is designed to study the effect of the GDF on the state...is designed to study the effect of the GDF on the state estimation based on an intermediate coupled model. In this framework, the assimilation model...observation. Considering = , (4) is equal to () = 1 2 + 1 2 ( − ) −1 ( − ) . (5) The effect of in (5) can

On a method to detect long-latency excitations and inhibitions of single hand muscle motoneurons in man.

PubMed

Awiszus, F; Feistner, H; Schäfer, S S

1991-01-01

The peri-stimulus-time histogram (PSTH) analysis of stimulus-related neuronal spike train data is usually regarded as a method to detect stimulus-induced excitations or inhibitions. However, for a fairly regularly discharging neuron such as the human alpha-motoneuron, long-latency modulations of a PSTH are difficult to interpret as PSTH modulations can also occur as a consequence of a modulated neuronal autocorrelation. The experiments reported here were made (i) to investigate the extent to which a PSTH of a human hand-muscle motoneuron may be contaminated by features of the autocorrelation and (ii) to develop methods that display the motoneuronal excitations and inhibitions without such contamination. Responses of 29 single motor units to electrical ulnar nerve stimulation below motor threshold were investigated in the first dorsal interosseous muscle of three healthy volunteers using an experimental protocol capable of demonstrating the presence of autocorrelative modulations in the neuronal response. It was found for all units that the PSTH as well as the cumulative sum (CUSUM) derived from these responses were severely affected by the presence of autocorrelative features. On the other hand, calculating the CUSUM in a slightly modified form yielded--for all units investigated--a neuronal output feature sensitive only to motoneuronal excitations and inhibitions induced by the afferent volley. The price that has to be paid to arrive at such a modified CUSUM (mCUSUM) was a high computational effort prohibiting the on-line availability of this output feature during the experiment. It was found, however, that an interspike interval superposition plot (IISP)--easily obtainable during the experiment--is also free of autocorrelative features.(ABSTRACT TRUNCATED AT 250 WORDS)

Life expectancy impacts due to heating energy utilization in China: Distribution, relations, and policy implications.

PubMed

Wang, Shaobin; Luo, Kunli

2018-01-01

The relation between life expectancy and energy utilization is of particular concern. Different viewpoints concerned the health impacts of heating policy in China. However, it is still obscure that what kind of heating energy or what pattern of heating methods is the most related with the difference of life expectancies in China. The aim of this paper is to comprehensively investigate the spatial relations between life expectancy at birth (LEB) and different heating energy utilization in China by using spatial autocorrelation models including global spatial autocorrelation, local spatial autocorrelation and hot spot analysis. The results showed that: (1) Most of heating energy exhibit a distinct north-south difference, such as central heating supply, stalks and domestic coal. Whereas spatial distribution of domestic natural gas and electricity exhibited west-east differences. (2) Consumption of central heating, stalks and domestic coal show obvious spatial dependence. Whereas firewood, natural gas and electricity did not show significant spatial autocorrelation. It exhibited an extinct south-north difference of heat supply, stalks and domestic coal which were identified to show significant positive spatial autocorrelation. (3) Central heating, residential boilers and natural gas did not show any significant correlations with LEB. While, the utilization of domestic coal and biomass showed significant negative correlations with LEB, and household electricity shows positive correlations. The utilization of domestic coal in China showed a negative effect on LEB, rather than central heating. To improve the solid fuel stoves and control consumption of domestic coal consumption and other low quality solid fuel is imperative to improve the public health level in China in the future. Copyright © 2017 Elsevier B.V. All rights reserved.

Assessment of drug-induced arrhythmic risk using limit cycle and autocorrelation analysis of human iPSC-cardiomyocyte contractility

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

Kirby, R. Jason

2016-08-15

Cardiac safety assays incorporating label-free detection of human stem-cell derived cardiomyocyte contractility provide human relevance and medium throughput screening to assess compound-induced cardiotoxicity. In an effort to provide quantitative analysis of the large kinetic datasets resulting from these real-time studies, we applied bioinformatic approaches based on nonlinear dynamical system analysis, including limit cycle analysis and autocorrelation function, to systematically assess beat irregularity. The algorithms were integrated into a software program to seamlessly generate results for 96-well impedance-based data. Our approach was validated by analyzing dose- and time-dependent changes in beat patterns induced by known proarrhythmic compounds and screening a cardiotoxicitymore » library to rank order compounds based on their proarrhythmic potential. We demonstrate a strong correlation for dose-dependent beat irregularity monitored by electrical impedance and quantified by autocorrelation analysis to traditional manual patch clamp potency values for hERG blockers. In addition, our platform identifies non-hERG blockers known to cause clinical arrhythmia. Our method provides a novel suite of medium-throughput quantitative tools for assessing compound effects on cardiac contractility and predicting compounds with potential proarrhythmia and may be applied to in vitro paradigms for pre-clinical cardiac safety evaluation. - Highlights: • Impedance-based monitoring of human iPSC-derived cardiomyocyte contractility • Limit cycle analysis of impedance data identifies aberrant oscillation patterns. • Nonlinear autocorrelation function quantifies beat irregularity. • Identification of hERG and non-hERG inhibitors with known risk of arrhythmia • Automated software processes limit cycle and autocorrelation analyses of 96w data.« less

Spatial and temporal changes in the structure of groundwater nitrate concentration time series (1935 1999) as demonstrated by autoregressive modelling

NASA Astrophysics Data System (ADS)

Jones, A. L.; Smart, P. L.

2005-08-01

Autoregressive modelling is used to investigate the internal structure of long-term (1935-1999) records of nitrate concentration for five karst springs in the Mendip Hills. There is a significant short term (1-2 months) positive autocorrelation at three of the five springs due to the availability of sufficient nitrate within the soil store to maintain concentrations in winter recharge for several months. The absence of short term (1-2 months) positive autocorrelation in the other two springs is due to the marked contrast in land use between the limestone and swallet parts of the catchment, rapid concentrated recharge from the latter causing short term switching in the dominant water source at the spring and thus fluctuating nitrate concentrations. Significant negative autocorrelation is evident at lags varying from 4 to 7 months through to 14-22 months for individual springs, with positive autocorrelation at 19-20 months at one site. This variable timing is explained by moderation of the exhaustion effect in the soil by groundwater storage, which gives longer residence times in large catchments and those with a dominance of diffuse flow. The lags derived from autoregressive modelling may therefore provide an indication of average groundwater residence times. Significant differences in the structure of the autocorrelation function for successive 10-year periods are evident at Cheddar Spring, and are explained by the effect the ploughing up of grasslands during the Second World War and increased fertiliser usage on available nitrogen in the soil store. This effect is moderated by the influence of summer temperatures on rates of mineralization, and of both summer and winter rainfall on the timing and magnitude of nitrate leaching. The pattern of nitrate leaching also appears to have been perturbed by the 1976 drought.

[Characteristics of temporal-spatial differentiation in landscape pattern vulnerability in Nansihu Lake wetland, China.

PubMed

Liang, Jia Xin; Li, Xin Ju

2018-02-01

With remote sensing images from 1985, 2000 Lantsat 5 TM and 2015 Lantsat 8 OLI as data sources, we tried to select the suitable research scale and examine the temporal-spatial diffe-rentiation with such scale in the Nansihu Lake wetland by using landscape pattern vulnerability index constructed by sensitivity index and adaptability index, and combined with space statistics such as semivariogram and spatial autocorrelation. The results showed that 1 km × 1 km equidistant grid was the suitable research scale, which could eliminate the influence of spatial heterogeneity induced by random factors. From 1985 to 2015, the landscape pattern vulnerability in the Nansihu Lake wetland deteriorated gradually. The high-risk area of landscape pattern vulnerability dramatically expanded with time. The spatial heterogeneity of landscape pattern vulnerability increased, and the influence of non-structural factors on landscape pattern vulnerability strengthened. Spatial variability affected by spatial autocorrelation slightly weakened. Landscape pattern vulnerability had strong general spatial positive correlation, with the significant form of spatial agglomeration. The positive spatial autocorrelation continued to increase and the phenomenon of spatial concentration was more and more obvious over time. The local autocorrelation mainly based on high-high accumulation zone and low-low accumulation zone had stronger spatial autocorrelation among neighboring space units. The high-high accumulation areas showed the strongest level of significance, and the significant level of low-low accumulation zone increased with time. Natural factors, such as temperature and precipitation, affected water-level and landscape distribution, and thus changed the landscape patterns vulnerability of Nansihu Lake wetland. The dominant driver for the deterioration of landscape patterns vulnerability was human activities, including social economy activity and policy system.

The relationship between affective state and the rhythmicity of activity in bipolar disorder.

PubMed

Gonzalez, Robert; Tamminga, Carol A; Tohen, Mauricio; Suppes, Trisha

2014-04-01

The aim of this study was to test the relationships between mood state and rhythm disturbances as measured via actigraphy in bipolar disorder by assessing the correlations between manic and depressive symptoms as measured via Young Mania Rating Scale (YMRS) and 30-item Inventory for Depressive Symptomatology, Clinician-Rated (IDS-C-30) scores and the actigraphic measurements of rhythm, the 24-hour autocorrelation coefficient and circadian quotient. The research was conducted at the University of Texas Southwestern Medical Center at Dallas from February 2, 2009, to March 30, 2010. 42 patients with a DSM-IV-TR diagnosis of bipolar I disorder were included in the study. YMRS and the IDS-C-30 were used to determine symptom severity. Subjects wore the actigraph continuously for 7 days. The 24-hour autocorrelation coefficient was used as an indicator of overall rhythmicity. The circadian quotient was used to characterize the strength of a circadian rhythm. A greater severity of manic symptoms correlated with a lower degree of rhythmicity and less robust rhythms of locomotor activity as indicated by lower 24-hour autocorrelation (r = -0.3406, P = .03) and circadian quotient (r = -0.5485, P = .0002) variables, respectively. No relationship was noted between the degree of depression and 24-hour autocorrelation scores (r = -0.1190, P = .45) or circadian quotient (r = 0.0083, P = .96). Correlation was noted between the 24-hour autocorrelation and circadian quotient scores (r = 0.6347, P < .0001). These results support the notion that circadian rhythm disturbances are associated with bipolar disorder and that these disturbances may be associated with clinical signatures of the disorder. Further assessment of rhythm disturbances in bipolar disorder is warranted. © Copyright 2014 Physicians Postgraduate Press, Inc.

Environmental drivers of spatial variation in whole-tree transpiration in an aspen-dominated upland-to-wetland forest gradient

NASA Astrophysics Data System (ADS)

Loranty, Michael M.; Mackay, D. Scott; Ewers, Brent E.; Adelman, Jonathan D.; Kruger, Eric L.

2008-02-01

Assumed representative center-of-stand measurements are typical inputs to models that scale forest transpiration to stand and regional extents. These inputs do not consider gradients in transpiration at stand boundaries or along moisture gradients and therefore potentially bias the large-scale estimates. We measured half-hourly sap flux (JS) for 173 trees in a spatially explicit cyclic sampling design across a topographically controlled gradient between a forested wetland and upland forest in northern Wisconsin. Our analyses focused on three dominant species in the site: quaking aspen (Populus tremuloides Michx), speckled alder (Alnus incana (DuRoi) Spreng), and white cedar (Thuja occidentalis L.). Sapwood area (AS) was used to scale JS to whole tree transpiration (EC). Because spatial patterns imply underlying processes, geostatistical analyses were employed to quantify patterns of spatial autocorrelation across the site. A simple Jarvis type model parameterized using a Monte Carlo sampling approach was used to simulate EC (EC-SIM). EC-SIM was compared with observed EC(EC-OBS) and found to reproduce both the temporal trends and spatial variance of canopy transpiration. EC-SIM was then used to examine spatial autocorrelation as a function of environmental drivers. We found no spatial autocorrelation in JS across the gradient from forested wetland to forested upland. EC was spatially autocorrelated and this was attributed to spatial variation in AS which suggests species spatial patterns are important for understanding spatial estimates of transpiration. However, the range of autocorrelation in EC-SIM decreased linearly with increasing vapor pressure deficit, implying that consideration of spatial variation in the sensitivity of canopy stomatal conductance to D is also key to accurately scaling up transpiration in space.

Off-equilibrium sphaleron transitions in the Glasma

DOE PAGES

Mace, Mark; Schlichting, Soren; Venugopalan, Raju

2016-04-28

We perform the first, to our knowledge, classical-statistical real time lattice simulations of topological transitions in the nonequilibrium glasma of weakly coupled but highly occupied gauge fields created immediately after the collision of ultrarelativistic nuclei. Simplifying our description by employing SU(2) gauge fields, and neglecting their longitudinal expansion, we find that the rate of topological transitions is initially strongly enhanced relative to the thermal sphaleron transition rate and decays with time during the thermalization process. Qualitative features of the time dependence of this nonequilibrium transition rate can be understood when expressed in terms of the magnetic screening length, which wemore » also extract nonperturbatively. Furthermore, a detailed investigation of auto-correlation functions of the Chern-Simons number (N CS) reveals non-Markovian features of the evolution distinct from previous simulations of non-Abelian plasmas in thermal equilibrium.« less

Drop-port study of microresonator frequency combs: power transfer, spectra and time-domain characterization.

PubMed

Wang, Pei-Hsun; Xuan, Yi; Fan, Li; Varghese, Leo Tom; Wang, Jian; Liu, Yang; Xue, Xiaoxiao; Leaird, Daniel E; Qi, Minghao; Weiner, Andrew M

2013-09-23

We use a drop-port geometry to characterize frequency combs generated from silicon nitride on-chip microresonators in the normal group velocity regime. In sharp contrast with the traditional transmission geometry, we observe smooth output spectra with comparable powers in the pump and adjacent comb lines. The power transfer into the comb may be explained to a large extent by the coupling parameters characterizing the linear operation of the resonances studied. Furthermore, comparison of thru- and drop-port spectra shows that much of the ASE noise is filtered out by transmission to the drop-port. Autocorrelation measurements are performed on the drop-port output, without the need to filter out or suppress the strong pump line as is necessary in thru-port experiments. Passively mode-locked pulses with low background are observed in a normal dispersion microcavity.

Study of shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

NASA Astrophysics Data System (ADS)

Haxhimali, Tomorr; Rudd, Robert; Cabot, William; Graziani, Frank

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and Inertial Confinement Fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 1025 ions/cc. The motion of 30000-120000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We study different mixtures with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. We introduce a model that interpolates between a screened-plasma kinetic theory at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated. This work was performed under the auspices of the US Dept. of Energy by Lawrence Livermore National Security, LLC under Contract DE-AC52-07NA27344.

Scale-freeness or partial synchronization in neural mass phase oscillator networks: Pick one of two?

PubMed

Daffertshofer, Andreas; Ton, Robert; Pietras, Bastian; Kringelbach, Morten L; Deco, Gustavo

2018-04-04

Modeling and interpreting (partial) synchronous neural activity can be a challenge. We illustrate this by deriving the phase dynamics of two seminal neural mass models: the Wilson-Cowan firing rate model and the voltage-based Freeman model. We established that the phase dynamics of these models differed qualitatively due to an attractive coupling in the first and a repulsive coupling in the latter. Using empirical structural connectivity matrices, we determined that the two dynamics cover the functional connectivity observed in resting state activity. We further searched for two pivotal dynamical features that have been reported in many experimental studies: (1) a partial phase synchrony with a possibility of a transition towards either a desynchronized or a (fully) synchronized state; (2) long-term autocorrelations indicative of a scale-free temporal dynamics of phase synchronization. Only the Freeman phase model exhibited scale-free behavior. Its repulsive coupling, however, let the individual phases disperse and did not allow for a transition into a synchronized state. The Wilson-Cowan phase model, by contrast, could switch into a (partially) synchronized state, but it did not generate long-term correlations although being located close to the onset of synchronization, i.e. in its critical regime. That is, the phase-reduced models can display one of the two dynamical features, but not both. Copyright © 2018 The Authors. Published by Elsevier Inc. All rights reserved.

Autocorrelation Function for Monitoring the Gap between The Steel Plates During Laser Welding

NASA Astrophysics Data System (ADS)

Mrna, Libor; Hornik, Petr

Proper alignment of the plates prior to laser welding represents an important factor that determines the quality of the resulting weld. A gap between the plates in a butt or overlap joint affects the oscillations of the keyhole and the surrounding weld pool. We present an experimental study of the butt and overlap welds with the artificial gap of the different thickness of the plates. The welds were made on a 2 kW fiber laser machine for the steel plates and the various welding parameters settings. The eigenfrequency of the keyhole oscillations and its changes were determined from the light emissions of the plasma plume using an autocorrelation function. As a result, we describe the relations between the autocorrelation characteristics, the thickness of the gap between plates and the weld geometry.

Autocorrelation exponent of conserved spin systems in the scaling regime following a critical quench.

PubMed

Sire, Clément

2004-09-24

We study the autocorrelation function of a conserved spin system following a quench at the critical temperature. Defining the correlation length L(t) approximately t(1/z), we find that for times t' and t satisfying L(t')infinity limit, we show that lambda(')(c)=d+2 and phi=z/2. We give a heuristic argument suggesting that this result is, in fact, valid for any dimension d and spin vector dimension n. We present numerical simulations for the conserved Ising model in d=1 and d=2, which are fully consistent with the present theory.

A recursive linear predictive vocoder

NASA Astrophysics Data System (ADS)

Janssen, W. A.

1983-12-01

A non-real time 10 pole recursive autocorrelation linear predictive coding vocoder was created for use in studying effects of recursive autocorrelation on speech. The vocoder is composed of two interchangeable pitch detectors, a speech analyzer, and speech synthesizer. The time between updating filter coefficients is allowed to vary from .125 msec to 20 msec. The best quality was found using .125 msec between each update. The greatest change in quality was noted when changing from 20 msec/update to 10 msec/update. Pitch period plots for the center clipping autocorrelation pitch detector and simplified inverse filtering technique are provided. Plots of speech into and out of the vocoder are given. Formant versus time three dimensional plots are shown. Effects of noise on pitch detection and formants are shown. Noise effects the voiced/unvoiced decision process causing voiced speech to be re-constructed as unvoiced.

Recent Developments in C-H Activation for Materials Science in the Center for Selective C-H Activation.

PubMed

Zhang, Junxiang; Kang, Lauren J; Parker, Timothy C; Blakey, Simon B; Luscombe, Christine K; Marder, Seth R

2018-04-16

Abstract : Organic electronics is a rapidly growing field driven in large part by the synthesis of ∏-conjugated molecules and polymers. Traditional aryl cross-coupling reactions such as the Stille and Suzuki have been used extensively in the synthesis of ∏-conjugated molecules and polymers, but the synthesis of intermediates necessary for traditional cross-couplings can include multiple steps with toxic and hazardous reagents. Direct arylation through C-H bond activation has the potential to reduce the number of steps and hazards while being more atom-economical. Within the Center for Selective C-H Functionalization (CCHF), we have been developing C-H activation methodology for the synthesis of ∏-conjugated materials of interest, including direct arylation of difficult-to-functionalize electron acceptor intermediates and living polymerization of ∏-conjugated polymers through C-H activation.

Long-range correlations in time series generated by time-fractional diffusion: A numerical study

NASA Astrophysics Data System (ADS)

Barbieri, Davide; Vivoli, Alessandro

2005-09-01

Time series models showing power law tails in autocorrelation functions are common in econometrics. A special non-Markovian model for such kind of time series is provided by the random walk introduced by Gorenflo et al. as a discretization of time fractional diffusion. The time series so obtained are analyzed here from a numerical point of view in terms of autocorrelations and covariance matrices.

Generalizability Assessment of Autocorrelated Direct Observation Data: The Applicability of the Tiao-Tan Method and Alternative.

ERIC Educational Resources Information Center

Suen, Hoi K.; And Others

The applicability is explored of the Bayesian random-effect analysis of variance (ANOVA) model developed by G. C. Tiao and W. Y. Tan (1966) and a method suggested by H. K. Suen and P. S. Lee (1987) for the generalizability analysis of autocorrelated data. According to Tiao and Tan, if time series data could be described as a first-order…

Geostatistical Prediction of Microbial Water Quality Throughout a Stream Network Using Meteorology, Land Cover, and Spatiotemporal Autocorrelation.

PubMed

Holcomb, David A; Messier, Kyle P; Serre, Marc L; Rowny, Jakob G; Stewart, Jill R

2018-06-25

Predictive modeling is promising as an inexpensive tool to assess water quality. We developed geostatistical predictive models of microbial water quality that empirically modeled spatiotemporal autocorrelation in measured fecal coliform (FC) bacteria concentrations to improve prediction. We compared five geostatistical models featuring different autocorrelation structures, fit to 676 observations from 19 locations in North Carolina's Jordan Lake watershed using meteorological and land cover predictor variables. Though stream distance metrics (with and without flow-weighting) failed to improve prediction over the Euclidean distance metric, incorporating temporal autocorrelation substantially improved prediction over the space-only models. We predicted FC throughout the stream network daily for one year, designating locations "impaired", "unimpaired", or "unassessed" if the probability of exceeding the state standard was ≥90%, ≤10%, or >10% but <90%, respectively. We could assign impairment status to more of the stream network on days any FC were measured, suggesting frequent sample-based monitoring remains necessary, though implementing spatiotemporal predictive models may reduce the number of concurrent sampling locations required to adequately assess water quality. Together, these results suggest that prioritizing sampling at different times and conditions using geographically sparse monitoring networks is adequate to build robust and informative geostatistical models of water quality impairment.

The Error Structure of the SMAP Single and Dual Channel Soil Moisture Retrievals

NASA Astrophysics Data System (ADS)

Dong, Jianzhi; Crow, Wade T.; Bindlish, Rajat

2018-01-01

Knowledge of the temporal error structure for remotely sensed surface soil moisture retrievals can improve our ability to exploit them for hydrologic and climate studies. This study employs a triple collocation analysis to investigate both the total variance and temporal autocorrelation of errors in Soil Moisture Active and Passive (SMAP) products generated from two separate soil moisture retrieval algorithms, the vertically polarized brightness temperature-based single-channel algorithm (SCA-V, the current baseline SMAP algorithm) and the dual-channel algorithm (DCA). A key assumption made in SCA-V is that real-time vegetation opacity can be accurately captured using only a climatology for vegetation opacity. Results demonstrate that while SCA-V generally outperforms DCA, SCA-V can produce larger total errors when this assumption is significantly violated by interannual variability in vegetation health and biomass. Furthermore, larger autocorrelated errors in SCA-V retrievals are found in areas with relatively large vegetation opacity deviations from climatological expectations. This implies that a significant portion of the autocorrelated error in SCA-V is attributable to the violation of its vegetation opacity climatology assumption and suggests that utilizing a real (as opposed to climatological) vegetation opacity time series in the SCA-V algorithm would reduce the magnitude of autocorrelated soil moisture retrieval errors.

Interferometric Near-Infrared Spectroscopy (iNIRS) for determination of optical and dynamical properties of turbid media

PubMed Central

Borycki, Dawid; Kholiqov, Oybek; Chong, Shau Poh; Srinivasan, Vivek J.

2016-01-01

We introduce and implement interferometric near-infrared spectroscopy (iNIRS), which simultaneously extracts optical and dynamical properties of turbid media through analysis of a spectral interference fringe pattern. The spectral interference fringe pattern is measured using a Mach-Zehnder interferometer with a frequency-swept narrow linewidth laser. Fourier analysis of the detected signal is used to determine time-of-flight (TOF)-resolved intensity, which is then analyzed over time to yield TOF-resolved intensity autocorrelations. This approach enables quantification of optical properties, which is not possible in conventional, continuous-wave near-infrared spectroscopy (NIRS). Furthermore, iNIRS quantifies scatterer motion based on TOF-resolved autocorrelations, which is a feature inaccessible by well-established diffuse correlation spectroscopy (DCS) techniques. We prove this by determining TOF-resolved intensity and temporal autocorrelations for light transmitted through diffusive fluid phantoms with optical thicknesses of up to 55 reduced mean free paths (approximately 120 scattering events). The TOF-resolved intensity is used to determine optical properties with time-resolved diffusion theory, while the TOF-resolved intensity autocorrelations are used to determine dynamics with diffusing wave spectroscopy. iNIRS advances the capabilities of diffuse optical methods and is suitable for in vivo tissue characterization. Moreover, iNIRS combines NIRS and DCS capabilities into a single modality. PMID:26832264

Bridging the gulf between correlated random walks and Lévy walks: autocorrelation as a source of Lévy walk movement patterns.

PubMed

Reynolds, Andy M

2010-12-06

For many years, the dominant conceptual framework for describing non-oriented animal movement patterns has been the correlated random walk (CRW) model in which an individual's trajectory through space is represented by a sequence of distinct, independent randomly oriented 'moves'. It has long been recognized that the transformation of an animal's continuous movement path into a broken line is necessarily arbitrary and that probability distributions of move lengths and turning angles are model artefacts. Continuous-time analogues of CRWs that overcome this inherent shortcoming have appeared in the literature and are gaining prominence. In these models, velocities evolve as a Markovian process and have exponential autocorrelation. Integration of the velocity process gives the position process. Here, through a simple scaling argument and through an exact analytical analysis, it is shown that autocorrelation inevitably leads to Lévy walk (LW) movement patterns on timescales less than the autocorrelation timescale. This is significant because over recent years there has been an accumulation of evidence from a variety of experimental and theoretical studies that many organisms have movement patterns that can be approximated by LWs, and there is now intense debate about the relative merits of CRWs and LWs as representations of non-orientated animal movement patterns.

An Investigation of Transgressive Deposits in Late Pleistocene Lake Bonneville using GPR and UAV-produced DEMs.

NASA Astrophysics Data System (ADS)

Schide, K.; Jewell, P. W.; Oviatt, C. G.; Jol, H. M.

2015-12-01

Lake Bonneville was the largest of the Pleistocene pluvial lakes that once filled the Great Basin of the interior western United States. Its two most prominent shorelines, Bonneville and Provo, are well documented but many of the lake's intermediate shoreline features have yet to be studied. These transgressive barriers and embankments mark short-term changes in the regional water budget and thus represent a proxy for local climate change. The internal and external structures of these features are analyzed using the following methods: ground penetrating radar, 5 meter auto-correlated DEMs, 1-meter DEMs generated from LiDAR, high-accuracy handheld GPS, and 3D imagery collected with an unmanned aerial vehicle. These methods in mapping, surveying, and imaging provide a quantitative analysis of regional sediment availability, transportation, and deposition as well as changes in wave and wind energy. These controls help define climate thresholds and rates of landscape evolution in the Great Basin during the Pleistocene that are then evaluated in the context of global climate change.

Enhanced performance CCD output amplifier

DOEpatents

Dunham, Mark E.; Morley, David W.

1996-01-01

A low-noise FET amplifier is connected to amplify output charge from a che coupled device (CCD). The FET has its gate connected to the CCD in common source configuration for receiving the output charge signal from the CCD and output an intermediate signal at a drain of the FET. An intermediate amplifier is connected to the drain of the FET for receiving the intermediate signal and outputting a low-noise signal functionally related to the output charge signal from the CCD. The amplifier is preferably connected as a virtual ground to the FET drain. The inherent shunt capacitance of the FET is selected to be at least equal to the sum of the remaining capacitances.

Methyl Radicals in Oxidative Coupling of Methane Directly Confirmed by Synchrotron VUV Photoionization Mass Spectroscopy

PubMed Central

Luo, Liangfeng; Tang, Xiaofeng; Wang, Wendong; Wang, Yu; Sun, Shaobo; Qi, Fei; Huang, Weixin

2013-01-01

Gas-phase methyl radicals have been long proposed as the key intermediate in catalytic oxidative coupling of methane, but the direct experimental evidence still lacks. Here, employing synchrotron VUV photoionization mass spectroscopy, we have directly observed the formation of gas-phase methyl radicals during oxidative coupling of methane catalyzed by Li/MgO catalysts. The concentration of gas-phase methyl radicals correlates well with the yield of ethylene and ethane products. These results lead to an enhanced fundamental understanding of oxidative coupling of methane that will facilitate the exploration of new catalysts with improved performance. PMID:23567985

Synchronization of heteroclinic circuits through learning in coupled neural networks

NASA Astrophysics Data System (ADS)

Selskii, Anton; Makarov, Valeri A.

2016-01-01

The synchronization of oscillatory activity in neural networks is usually implemented by coupling the state variables describing neuronal dynamics. Here we study another, but complementary mechanism based on a learning process with memory. A driver network, acting as a teacher, exhibits winner-less competition (WLC) dynamics, while a driven network, a learner, tunes its internal couplings according to the oscillations observed in the teacher. We show that under appropriate training the learner can "copy" the coupling structure and thus synchronize oscillations with the teacher. The replication of the WLC dynamics occurs for intermediate memory lengths only, consequently, the learner network exhibits a phenomenon of learning resonance.

Dexter energy transfer pathways

PubMed Central

Skourtis, Spiros S.; Liu, Chaoren; Antoniou, Panayiotis; Virshup, Aaron M.; Beratan, David N.

2016-01-01

Energy transfer with an associated spin change of the donor and acceptor, Dexter energy transfer, is critically important in solar energy harvesting assemblies, damage protection schemes of photobiology, and organometallic opto-electronic materials. Dexter transfer between chemically linked donors and acceptors is bridge mediated, presenting an enticing analogy with bridge-mediated electron and hole transfer. However, Dexter coupling pathways must convey both an electron and a hole from donor to acceptor, and this adds considerable richness to the mediation process. We dissect the bridge-mediated Dexter coupling mechanisms and formulate a theory for triplet energy transfer coupling pathways. Virtual donor–acceptor charge-transfer exciton intermediates dominate at shorter distances or higher tunneling energy gaps, whereas virtual intermediates with an electron and a hole both on the bridge (virtual bridge excitons) dominate for longer distances or lower energy gaps. The effects of virtual bridge excitons were neglected in earlier treatments. The two-particle pathway framework developed here shows how Dexter energy-transfer rates depend on donor, bridge, and acceptor energetics, as well as on orbital symmetry and quantum interference among pathways. PMID:27382185

Dexter energy transfer pathways.

PubMed

Skourtis, Spiros S; Liu, Chaoren; Antoniou, Panayiotis; Virshup, Aaron M; Beratan, David N

2016-07-19

Energy transfer with an associated spin change of the donor and acceptor, Dexter energy transfer, is critically important in solar energy harvesting assemblies, damage protection schemes of photobiology, and organometallic opto-electronic materials. Dexter transfer between chemically linked donors and acceptors is bridge mediated, presenting an enticing analogy with bridge-mediated electron and hole transfer. However, Dexter coupling pathways must convey both an electron and a hole from donor to acceptor, and this adds considerable richness to the mediation process. We dissect the bridge-mediated Dexter coupling mechanisms and formulate a theory for triplet energy transfer coupling pathways. Virtual donor-acceptor charge-transfer exciton intermediates dominate at shorter distances or higher tunneling energy gaps, whereas virtual intermediates with an electron and a hole both on the bridge (virtual bridge excitons) dominate for longer distances or lower energy gaps. The effects of virtual bridge excitons were neglected in earlier treatments. The two-particle pathway framework developed here shows how Dexter energy-transfer rates depend on donor, bridge, and acceptor energetics, as well as on orbital symmetry and quantum interference among pathways.

Influence of the sign of the coupling on the temperature dependence of optical properties of one-dimensional exciton models

NASA Astrophysics Data System (ADS)

Cruzeiro, L.

2008-10-01

A new physical cause for a temperature-dependent double peak in exciton systems is put forward within a thermal equilibrium approach for the calculation of optical properties of exciton systems. Indeed, it is found that one-dimensional exciton systems with only one molecule per unit cell can have an absorption spectrum characterized by a double peak provided that the coupling between excitations in different molecules is positive. The two peaks, whose relative intensities vary with temperature, are located around the exciton band edges, being separated by an energy of approximately 4V, where V is the average coupling between nearest neighbours. For small amounts of diagonal and off-diagonal disorder, the contributions from the intermediate states in the band are also visible as intermediate structure between the two peaks, this being enhanced for systems with periodic boundary conditions. At a qualitative level, these results correlate well with experimental observations in the molecular aggregates of the thiacarbocyanine dye THIATS and in the organic crystals of acetanilide and N-methylacetamide.

Structure of a low-population binding intermediate in protein-RNA recognition

PubMed Central

Bardaro, Michael F.; Aprile, Francesco A.; Varani, Gabriele; Vendruscolo, Michele

2016-01-01

The interaction of the HIV-1 protein transactivator of transcription (Tat) and its cognate transactivation response element (TAR) RNA transactivates viral transcription and represents a paradigm for the widespread occurrence of conformational rearrangements in protein-RNA recognition. Although the structures of free and bound forms of TAR are well characterized, the conformations of the intermediates in the binding process are still unknown. By determining the free energy landscape of the complex using NMR residual dipolar couplings in replica-averaged metadynamics simulations, we observe two low-population intermediates. We then rationally design two mutants, one in the protein and another in the RNA, that weaken specific nonnative interactions that stabilize one of the intermediates. By using surface plasmon resonance, we show that these mutations lower the release rate of Tat, as predicted. These results identify the structure of an intermediate for RNA-protein binding and illustrate a general strategy to achieve this goal with high resolution. PMID:27286828

Reversal bending fatigue testing

DOEpatents

Wang, Jy-An John; Wang, Hong; Tan, Ting

2014-10-21

Embodiments for apparatuses for testing reversal bending fatigue in an elongated beam are disclosed. Embodiments are configured to be coupled to first and second end portions of the beam and to apply a bending moment to the beam and create a pure bending condition in an intermediate portion of the beam. Embodiments are further configured to cyclically alternate the direction of the bending moment applied to the beam such that the intermediate portion of the beam cyclically bends in opposite directions in a pure bending condition.

Why Non-Equilibrium is Different

NASA Astrophysics Data System (ADS)

Dorfman, J. Robert; Kirkpatrick, Theodore R.; Sengers, Jan V.

The 1970 paper, "Decay of the Velocity Correlation Function" [Phys. Rev. A1, 18 (1970), see also Phys. Rev. Lett. 18, 988, (1967)] by Berni Alder and Tom Wainwright, demonstrated, by means of computer simulations, that the velocity autocorrelation function for a particle moving diffusively in a gas of hard disks decays algebraically in time as t-1, and as t-3/2 for a gas of hard spheres. These decays appear in non-equilibrium fluids and have no counterpart in fluids in thermodynamic equilibrium. The work of Alder and Wainwright stimulated theorists to find explanations for these "long time tails" using kinetic theory or a mesoscopic mode-coupling theory. This paper has had a profound influence on our understanding of the non-equilibrium properties of fluid systems. Here we discuss the kinetic origins of the long time tails, the microscopic foundations of modecoupling theory, and the implications of these results for the physics of fluids. We also mention applications of the long time tails and mode-coupling theory to other, seemingly unrelated, fields of physics. We are honored to dedicate this short review to Berni Alder on the occasion of his 90th birthday!

Femtosecond dynamics of correlated many-body states in C60 fullerenes

NASA Astrophysics Data System (ADS)

Usenko, Sergey; Schüler, Michael; Azima, Armin; Jakob, Markus; Lazzarino, Leslie L.; Pavlyukh, Yaroslav; Przystawik, Andreas; Drescher, Markus; Laarmann, Tim; Berakdar, Jamal

2016-11-01

Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body effects. We studied the structure and dynamics of laser-induced multi-electron excitations in isolated C60 by two-photon photoionization as a function of excitation wavelength using a tunable fs UV laser and developed a corresponding theoretical framework on the basis of ab initio calculations. The measured resonance line width gives direct information on the excited state lifetime. From the spectral deconvolution we derive a lower limit for purely electronic relaxation on the order of {τ }{el}={10}-3+5 fs. Energy dissipation towards nuclear degrees of freedom is studied with time-resolved techniques. The evaluation of the nonlinear autocorrelation trace gives a characteristic time constant of {τ }{vib}=400+/- 100 fs for the exponential decay. In line with the experiment, the observed transient dynamics is explained theoretically by nonadiabatic (vibronic) couplings involving the correlated electronic, the nuclear degrees of freedom (accounting for the Herzberg-Teller coupling), and their interplay.

Field-effect transistors as electrically controllable nonlinear rectifiers for the characterization of terahertz pulses

NASA Astrophysics Data System (ADS)

Lisauskas, Alvydas; Ikamas, Kestutis; Massabeau, Sylvain; Bauer, Maris; ČibiraitÄ--, DovilÄ--; Matukas, Jonas; Mangeney, Juliette; Mittendorff, Martin; Winnerl, Stephan; Krozer, Viktor; Roskos, Hartmut G.

2018-05-01

We propose to exploit rectification in field-effect transistors as an electrically controllable higher-order nonlinear phenomenon for the convenient monitoring of the temporal characteristics of THz pulses, for example, by autocorrelation measurements. This option arises because of the existence of a gate-bias-controlled super-linear response at sub-threshold operation conditions when the devices are subjected to THz radiation. We present measurements for different antenna-coupled transistor-based THz detectors (TeraFETs) employing (i) AlGaN/GaN high-electron-mobility and (ii) silicon CMOS field-effect transistors and show that the super-linear behavior in the sub-threshold bias regime is a universal phenomenon to be expected if the amplitude of the high-frequency voltage oscillations exceeds the thermal voltage. The effect is also employed as a tool for the direct determination of the speed of the intrinsic TeraFET response which allows us to avoid limitations set by the read-out circuitry. In particular, we show that the build-up time of the intrinsic rectification signal of a patch-antenna-coupled CMOS detector changes from 20 ps in the deep sub-threshold voltage regime to below 12 ps in the vicinity of the threshold voltage.

The Ketene-Surrogate Coupling: Catalytic Conversion of Aryl Iodides to Aryl Ketenes via Ynol Ethers**

PubMed Central

Zhang, Wenhan; Ready, Joseph M.

2014-01-01

tert-Butoxyacetylene is shown to undergo Sonogashira coupling with aryl iodides to yield aryl-substituted tert-butyl ynol ethers. These intermediates participate in a [1,5]-hydride shift, which results in the extrusion of isobutylene and the generation of aryl ketenes. The ketenes are trapped in situ with multiple nucleophiles or undergoelectrocyclic ring closure to yield hydroxynaphthalenes and quinolines. PMID:24975840

Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

NASA Astrophysics Data System (ADS)

Ghalla, Houcine; Rekik, Najeh; Michta, Anna; Oujia, Brahim; Flakus, Henryk T.

2010-01-01

An extended quantum theoretical approach of the ν IR lineshape of cyclic dimers of weakly H-bonded species is proposed. We have extended a previous approach [M.E.-A. Benmalti, P. Blaise, H.T. Flakus, O. Henri-Rousseau, Chem. Phys. 320 (2006) 267] by accounting for the anharmonicity of the slow mode which is described by a "Morse" potential in order to reproduce the polarized infrared spectra of the hydrogen and deuterium bond in acetylsalicylic acid (aspirin) crystals. From comparison of polarized IR spectra of isotopically neat and isotopically diluted aspirin crystals it resulted that centrosymmetric aspirin dimer was the bearer of the crystal main spectral properties. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer and a strong non-adiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Within the strong anharmonic coupling theory, according to which the X-H→⋯Y high-frequency mode is anharmonically coupled to the H-bond bridge, this model incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the anharmonicity for the H-bond bridge. The spectral density is obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The evaluated spectra are in fairly good agreement with the experimental ones by using a minimum number of independent parameters. The effect of deuteration has been well reproduced by reducing simply the angular frequency of the fast mode and the anharmonic coupling parameter.

Electron transfer and reaction mechanism of laccases.

PubMed

Jones, Stephen M; Solomon, Edward I

2015-03-01

Laccases are part of the family of multicopper oxidases (MCOs), which couple the oxidation of substrates to the four electron reduction of O2 to H2O. MCOs contain a minimum of four Cu's divided into Type 1 (T1), Type 2 (T2), and binuclear Type 3 (T3) Cu sites that are distinguished based on unique spectroscopic features. Substrate oxidation occurs near the T1, and electrons are transferred approximately 13 Å through the protein via the Cys-His pathway to the T2/T3 trinuclear copper cluster (TNC), where dioxygen reduction occurs. This review outlines the electron transfer (ET) process in laccases, and the mechanism of O2 reduction as elucidated through spectroscopic, kinetic, and computational data. Marcus theory is used to describe the relevant factors which impact ET rates including the driving force, reorganization energy, and electronic coupling matrix element. Then, the mechanism of O2 reaction is detailed with particular focus on the intermediates formed during the two 2e(-) reduction steps. The first 2e(-) step forms the peroxide intermediate, followed by the second 2e(-) step to form the native intermediate, which has been shown to be the catalytically relevant fully oxidized form of the enzyme.

Partial correlation properties of pseudonoise /PN/ codes in noncoherent synchronization/detection schemes

NASA Technical Reports Server (NTRS)

Cartier, D. E.

1976-01-01

This concise paper considers the effect on the autocorrelation function of a pseudonoise (PN) code when the acquisition scheme only integrates coherently over part of the code and then noncoherently combines these results. The peak-to-null ratio of the effective PN autocorrelation function is shown to degrade to the square root of n, where n is the number of PN symbols over which coherent integration takes place.

Numerical analysis for finite-range multitype stochastic contact financial market dynamic systems

NASA Astrophysics Data System (ADS)

Yang, Ge; Wang, Jun; Fang, Wen

2015-04-01

In an attempt to reproduce and study the dynamics of financial markets, a random agent-based financial price model is developed and investigated by the finite-range multitype contact dynamic system, in which the interaction and dispersal of different types of investment attitudes in a stock market are imitated by viruses spreading. With different parameters of birth rates and finite-range, the normalized return series are simulated by Monte Carlo simulation method and numerical studied by power-law distribution analysis and autocorrelation analysis. To better understand the nonlinear dynamics of the return series, a q-order autocorrelation function and a multi-autocorrelation function are also defined in this work. The comparisons of statistical behaviors of return series from the agent-based model and the daily historical market returns of Shanghai Composite Index and Shenzhen Component Index indicate that the proposed model is a reasonable qualitative explanation for the price formation process of stock market systems.

An investigation of turbulent transport in the extreme lower atmosphere

NASA Technical Reports Server (NTRS)

Koper, C. A., Jr.; Sadeh, W. Z.

1975-01-01

A model in which the Lagrangian autocorrelation is expressed by a domain integral over a set of usual Eulerian autocorrelations acquired concurrently at all points within a turbulence box is proposed along with a method for ascertaining the statistical stationarity of turbulent velocity by creating an equivalent ensemble to investigate the flow in the extreme lower atmosphere. Simultaneous measurements of turbulent velocity on a turbulence line along the wake axis were carried out utilizing a longitudinal array of five hot-wire anemometers remotely operated. The stationarity test revealed that the turbulent velocity is approximated as a realization of a weakly self-stationary random process. Based on the Lagrangian autocorrelation it is found that: (1) large diffusion time predominated; (2) ratios of Lagrangian to Eulerian time and spatial scales were smaller than unity; and, (3) short and long diffusion time scales and diffusion spatial scales were constrained within their Eulerian counterparts.

Detection limit used for early warning in public health surveillance.

PubMed

Kobari, Tsuyoshi; Iwaki, Kazuo; Nagashima, Tomomi; Ishii, Fumiyoshi; Hayashi, Yuzuru; Yajima, Takehiko

2009-06-01

A theory of detection limit, developed in analytical chemistry, is applied to public health surveillance to detect an outbreak of national emergencies such as natural disaster and bioterrorism. In this investigation, the influenza epidemic around the Tokyo area from 2003 to 2006 is taken as a model of normal and large-scale epidemics. The detection limit of the normal epidemic is used as a threshold with a specified level of significance to identify a sign of the abnormal epidemic among the daily variation in anti-influenza drug sales at community pharmacies. While auto-correlation of data is often an obstacle to an unbiased estimator of standard deviation involved in the detection limit, the analytical theory (FUMI) can successfully treat the auto-correlation of the drug sales in the same way as the auto-correlation appearing as 1/f noise in many analytical instruments.

The influence of autocorrelation in signature extraction: An example from a geobotanical investigation of Cotter Basin, Montana

NASA Technical Reports Server (NTRS)

Labovitz, M. L.; Masuoka, E. J. (Principal Investigator)

1981-01-01

The presence of positive serial correlation (autocorrelation) in remotely sensed data results in an underestimate of the variance-covariance matrix when calculated using contiguous pixels. This underestimate produces an inflation in F statistics. For a set of Thematic Mapper Simulator data (TMS), used to test the ability to discriminate a known geobotanical anomaly from its background, the inflation in F statistics related to serial correlation is between 7 and 70 times. This means that significance tests of means of the spectral bands initially appear to suggest that the anomalous site is very different in spectral reflectance and emittance from its background sites. However, this difference often disappears and is always dramatically reduced when compared to frequency distributions of test statistics produced by the comparison of simulated training sets possessing equal means, but which are composed of autocorrelated observations.

Autocorrelation and cross-correlation in time series of homicide and attempted homicide

NASA Astrophysics Data System (ADS)

Machado Filho, A.; da Silva, M. F.; Zebende, G. F.

2014-04-01

We propose in this paper to establish the relationship between homicides and attempted homicides by a non-stationary time-series analysis. This analysis will be carried out by Detrended Fluctuation Analysis (DFA), Detrended Cross-Correlation Analysis (DCCA), and DCCA cross-correlation coefficient, ρ(n). Through this analysis we can identify a positive cross-correlation between homicides and attempted homicides. At the same time, looked at from the point of view of autocorrelation (DFA), this analysis can be more informative depending on time scale. For short scale (days), we cannot identify auto-correlations, on the scale of weeks DFA presents anti-persistent behavior, and for long time scales (n>90 days) DFA presents a persistent behavior. Finally, the application of this new type of statistical analysis proved to be efficient and, in this sense, this paper can contribute to a more accurate descriptive statistics of crime.

Evaluation of terrain complexity by autocorrelation. [geomorphology and geobotany

NASA Technical Reports Server (NTRS)

Craig, R. G.

1982-01-01

The topographic complexity of various sections of the Ozark, Appalachian, and Interior Low Plateaus, as well as of the New England, Piedmont, Blue Ridge, Ouachita, and Valley and Ridge Provinces of the Eastern United States were characterized. The variability of autocorrelation within a small area (7 1/2-ft quadrangle) to the variability at widely separated and diverse areas within the same physiographic region was compared to measure the degree of uniformity of the processes which can be expected to be encountered within a given physiographic province. The variability of autocorrelation across the eight geomorphic regions was compared and contrasted. The total study area was partitioned into subareas homogeneous in terrain complexity. The relation between the complexity measured, the geomorphic process mix implied, and the way in which geobotanical information is modified into a more or less recognizable entity is demonstrated. Sampling strategy is described.

Trapping and spectroscopic characterization of an FeIII-superoxo intermediate from a nonheme mononuclear iron-containing enzyme

PubMed Central

Mbughuni, Michael M.; Chakrabarti, Mrinmoy; Hayden, Joshua A.; Bominaar, Emile L.; Hendrich, Michael P.; Münck, Eckard; Lipscomb, John D.

2010-01-01

intermediates are well known in heme enzymes, but none have been characterized in the nonheme mononuclear FeII enzyme family. Many steps in the O2 activation and reaction cycle of FeII-containing homoprotocatechuate 2,3-dioxygenase are made detectable by using the alternative substrate 4-nitrocatechol (4NC) and mutation of the active site His200 to Asn (H200N). Here, the first intermediate (Int-1) observed after adding O2 to the H200N-4NC complex is trapped and characterized using EPR and Mössbauer (MB) spectroscopies. Int-1 is a high-spin (S1 = 5/2) FeIII antiferromagnetically (AF) coupled to an S2 = 1/2 radical (J ≈ 6 cm-1 in ). It exhibits parallel-mode EPR signals at g = 8.17 from the S = 2 multiplet, and g = 8.8 and 11.6 from the S = 3 multiplet. These signals are broadened significantly by hyperfine interactions (A17O ≈ 180 MHz). Thus, Int-1 is an AF-coupled species. The experimental observations are supported by density functional theory calculations that show nearly complete transfer of spin density to the bound O2. Int-1 decays to form a second intermediate (Int-2). MB spectra show that it is also an AF-coupled FeIII-radical complex. Int-2 exhibits an EPR signal at g = 8.05 arising from an S = 2 state. The signal is only slightly broadened by (< 3% spin delocalization), suggesting that Int-2 is a peroxo-FeIII-4NC semiquinone radical species. Our results demonstrate facile electron transfer between FeII, O2, and the organic ligand, thereby supporting the proposed wild-type enzyme mechanism. PMID:20837547

Direct production of OH radicals upon CH overtone activation of (CH{sub 3}){sub 2}COO Criegee intermediates

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

Liu, Fang; Beames, Joseph M.; Lester, Marsha I., E-mail: milester@sas.upenn.edu

2014-12-21

Ozonolysis of alkenes, a principle non-photolytic source of atmospheric OH radicals, proceeds through unimolecular decay of energized carbonyl oxide intermediates, known as Criegee intermediates. In this work, cold dimethyl-substituted Criegee intermediates are vibrationally activated in the CH stretch overtone region to drive the 1,4 hydrogen transfer reaction that leads to OH radical products. IR excitation of (CH{sub 3}){sub 2}COO reveals the vibrational states with sufficient oscillator strength, coupling to the reaction coordinate, and energy to surmount the effective barrier (≤ 16.0 kcal mol{sup −1}) to reaction. Insight on the dissociation dynamics is gleaned from homogeneous broadening of the spectral features,more » indicative of rapid intramolecular vibrational energy redistribution and/or reaction, as well as the quantum state distribution of the OH X{sup 2}Π (v = 0) products. The experimental results are compared with complementary electronic structure calculations, which provide the IR absorption spectrum and geometric changes along the intrinsic reaction coordinate. Additional theoretical analysis reveals the vibrational modes and couplings that permit (CH{sub 3}){sub 2}COO to access to the transition state region for reaction. The experimental and theoretical results are compared with an analogous recent study of the IR activation of syn-CH{sub 3}CHOO and its unimolecular decay to OH products [F. Liu, J. M. Beames, A. S. Petit, A. B. McCoy, and M. I. Lester, Science 345, 1596 (2014)].« less

Accounting for autocorrelation in multi-drug resistant tuberculosis predictors using a set of parsimonious orthogonal eigenvectors aggregated in geographic space.

PubMed

Jacob, Benjamin J; Krapp, Fiorella; Ponce, Mario; Gottuzzo, Eduardo; Griffith, Daniel A; Novak, Robert J

2010-05-01

Spatial autocorrelation is problematic for classical hierarchical cluster detection tests commonly used in multi-drug resistant tuberculosis (MDR-TB) analyses as considerable random error can occur. Therefore, when MDRTB clusters are spatially autocorrelated the assumption that the clusters are independently random is invalid. In this research, a product moment correlation coefficient (i.e., the Moran's coefficient) was used to quantify local spatial variation in multiple clinical and environmental predictor variables sampled in San Juan de Lurigancho, Lima, Peru. Initially, QuickBird 0.61 m data, encompassing visible bands and the near infra-red bands, were selected to synthesize images of land cover attributes of the study site. Data of residential addresses of individual patients with smear-positive MDR-TB were geocoded, prevalence rates calculated and then digitally overlaid onto the satellite data within a 2 km buffer of 31 georeferenced health centers, using a 10 m2 grid-based algorithm. Geographical information system (GIS)-gridded measurements of each health center were generated based on preliminary base maps of the georeferenced data aggregated to block groups and census tracts within each buffered area. A three-dimensional model of the study site was constructed based on a digital elevation model (DEM) to determine terrain covariates associated with the sampled MDR-TB covariates. Pearson's correlation was used to evaluate the linear relationship between the DEM and the sampled MDR-TB data. A SAS/GIS(R) module was then used to calculate univariate statistics and to perform linear and non-linear regression analyses using the sampled predictor variables. The estimates generated from a global autocorrelation analyses were then spatially decomposed into empirical orthogonal bases using a negative binomial regression with a non-homogeneous mean. Results of the DEM analyses indicated a statistically non-significant, linear relationship between georeferenced health centers and the sampled covariate elevation. The data exhibited positive spatial autocorrelation and the decomposition of Moran's coefficient into uncorrelated, orthogonal map pattern components revealed global spatial heterogeneities necessary to capture latent autocorrelation in the MDR-TB model. It was thus shown that Poisson regression analyses and spatial eigenvector mapping can elucidate the mechanics of MDR-TB transmission by prioritizing clinical and environmental-sampled predictor variables for identifying high risk populations.

Non-isotropic noise correlation in PET data reconstructed by FBP but not by OSEM demonstrated using auto-correlation function.

PubMed

Razifar, Pasha; Lubberink, Mark; Schneider, Harald; Långström, Bengt; Bengtsson, Ewert; Bergström, Mats

2005-05-13

BACKGROUND: Positron emission tomography (PET) is a powerful imaging technique with the potential of obtaining functional or biochemical information by measuring distribution and kinetics of radiolabelled molecules in a biological system, both in vitro and in vivo. PET images can be used directly or after kinetic modelling to extract quantitative values of a desired physiological, biochemical or pharmacological entity. Because such images are generally noisy, it is essential to understand how noise affects the derived quantitative values. A pre-requisite for this understanding is that the properties of noise such as variance (magnitude) and texture (correlation) are known. METHODS: In this paper we explored the pattern of noise correlation in experimentally generated PET images, with emphasis on the angular dependence of correlation, using the autocorrelation function (ACF). Experimental PET data were acquired in 2D and 3D acquisition mode and reconstructed by analytical filtered back projection (FBP) and iterative ordered subsets expectation maximisation (OSEM) methods. The 3D data was rebinned to a 2D dataset using FOurier REbinning (FORE) followed by 2D reconstruction using either FBP or OSEM. In synthetic images we compared the ACF results with those from covariance matrix. The results were illustrated as 1D profiles and also visualized as 2D ACF images. RESULTS: We found that the autocorrelation images from PET data obtained after FBP were not fully rotationally symmetric or isotropic if the object deviated from a uniform cylindrical radioactivity distribution. In contrast, similar autocorrelation images obtained after OSEM reconstruction were isotropic even when the phantom was not circular. Simulations indicated that the noise autocorrelation is non-isotropic in images created by FBP when the level of noise in projections is angularly variable. Comparison between 1D cross profiles on autocorrelation images obtained by FBP reconstruction and covariance matrices produced almost identical results in a simulation study. CONCLUSION: With asymmetric radioactivity distribution in PET, reconstruction using FBP, in contrast to OSEM, generates images in which the noise correlation is non-isotropic when the noise magnitude is angular dependent, such as in objects with asymmetric radioactivity distribution. In this respect, iterative reconstruction is superior since it creates isotropic noise correlations in the images.

Rhodium-Catalyzed Dehydrogenative Borylation of Cyclic Alkenes

PubMed Central

Kondoh, Azusa; Jamison, Timothy F.

2010-01-01

A rhodium-catalyzed dehydrogenative borylation of cyclic alkenes is described. This reaction provides direct access to cyclic 1-alkenylboronic acid pinacol esters, useful intermediates in organic synthesis. Suzuki-Miyaura cross-coupling applications are also presented. PMID:20107646

Low-loss and energy efficient modulation in silicon photonic waveguides by adiabatic elimination scheme

NASA Astrophysics Data System (ADS)

Mrejen, Michael; Suchowski, Haim; Bachelard, Nicolas; Wang, Yuan; Zhang, Xiang

2017-07-01

High-speed Silicon Photonics calls for solutions providing a small footprint, high density, and minimum crosstalk, as exemplified by the recent development of integrated optical modulators. Yet, the performances of such modulators are hindered by intrinsic material losses, which results in low energy efficiency. Using the concept of Adiabatic Elimination, here, we introduce a scheme allowing for the low-loss modulation in densely packed waveguides. Our system is composed of two waveguides, whose coupling is mediated by an intermediate third waveguide. The signal is carried by the two outer modes, while the active control of their coupling is achieved via the intermediate dark mode. The modulation is performed by the manipulation of the central-waveguide mode index, leaving the signal-carrying waveguides unaffected by the loss. We discuss how Adiabatic Elimination provides a solution for mitigating signal losses and designing relatively compact, broadband, and energy-efficient integrated optical modulators.

Energetics of a uranothorite (Th 1–xU xSiO 4) solid solution

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

Guo, Xiaofeng; Szenknect, Stephanie; Mesbah, Adel

High-temperature oxide melt solution calorimetric measurements were completed to determine the enthalpies of formation of the uranothorite, (USiO 4) x–(ThSiO 4) 1–x, solid solution. Phase-pure samples with x values of 0, 0.11, 0.21, 0.35, 0.71, and 0.84 were prepared, purified, and characterized by powder X-ray diffraction, electron probe microanalysis, thermogravimetric analysis and differential scanning calorimetry coupled with in situ mass spectrometry, and high-temperature oxide melt solution calorimetry. This work confirms the energetic metastability of coffinite, USiO 4, and U-rich intermediate silicate phases with respect to a mixture of binary oxides. Furthermore, variations in unit cell parameters and negative excess volumesmore » of mixing, coupled with strongly exothermic enthalpies of mixing in the solid solution, suggest short-range cation ordering that can stabilize intermediate compositions, especially near x = 0.5.« less

Energetics of a uranothorite (Th 1–xU xSiO 4) solid solution

DOE PAGES

Guo, Xiaofeng; Szenknect, Stephanie; Mesbah, Adel; ...

2016-10-11

High-temperature oxide melt solution calorimetric measurements were completed to determine the enthalpies of formation of the uranothorite, (USiO 4) x–(ThSiO 4) 1–x, solid solution. Phase-pure samples with x values of 0, 0.11, 0.21, 0.35, 0.71, and 0.84 were prepared, purified, and characterized by powder X-ray diffraction, electron probe microanalysis, thermogravimetric analysis and differential scanning calorimetry coupled with in situ mass spectrometry, and high-temperature oxide melt solution calorimetry. This work confirms the energetic metastability of coffinite, USiO 4, and U-rich intermediate silicate phases with respect to a mixture of binary oxides. Furthermore, variations in unit cell parameters and negative excess volumesmore » of mixing, coupled with strongly exothermic enthalpies of mixing in the solid solution, suggest short-range cation ordering that can stabilize intermediate compositions, especially near x = 0.5.« less

Studies of regional-scale climate variability and change. Hidden Markov models and coupled ocean-atmosphere modes

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

Ghil, M.; Kravtsov, S.; Robertson, A. W.

2008-10-14

This project was a continuation of previous work under DOE CCPP funding, in which we had developed a twin approach of probabilistic network (PN) models (sometimes called dynamic Bayesian networks) and intermediate-complexity coupled ocean-atmosphere models (ICMs) to identify the predictable modes of climate variability and to investigate their impacts on the regional scale. We had developed a family of PNs (similar to Hidden Markov Models) to simulate historical records of daily rainfall, and used them to downscale GCM seasonal predictions. Using an idealized atmospheric model, we had established a novel mechanism through which ocean-induced sea-surface temperature (SST) anomalies might influencemore » large-scale atmospheric circulation patterns on interannual and longer time scales; we had found similar patterns in a hybrid coupled ocean-atmosphere-sea-ice model. The goal of the this continuation project was to build on these ICM results and PN model development to address prediction of rainfall and temperature statistics at the local scale, associated with global climate variability and change, and to investigate the impact of the latter on coupled ocean-atmosphere modes. Our main results from the grant consist of extensive further development of the hidden Markov models for rainfall simulation and downscaling together with the development of associated software; new intermediate coupled models; a new methodology of inverse modeling for linking ICMs with observations and GCM results; and, observational studies of decadal and multi-decadal natural climate results, informed by ICM results.« less

Energetic Coupling between Ligand Binding and Dimerization in E. coli Phosphoglycerate Mutase

PubMed Central

Gardner, Nathan W.; Monroe, Lyman K.; Kihara, Daisuke; Park, Chiwook

2016-01-01

Energetic coupling of two molecular events in a protein molecule is ubiquitous in biochemical reactions mediated by proteins, such as catalysis and signal transduction. Here, we investigate energetic coupling between ligand binding and folding of a dimer using a model system that shows three-state equilibrium unfolding in an exceptional quality. The homodimeric E. coli cofactor-dependent phosphoglycerate mutase (dPGM) was found to be stabilized by ATP in a proteome-wide screen, although dPGM does not require or utilize ATP for enzymatic function. We investigated the effect of ATP on the thermodynamic stability of dPGM using equilibrium unfolding. In the absence of ATP, dPGM populates a partially unfolded, monomeric intermediate during equilibrium unfolding. However, addition of 1.0 mM ATP drastically reduces the population of the intermediate by selectively stabilizing the native dimer. Using a computational ligand docking method, we predicted ATP binds to the active site of the enzyme using the triphosphate group. By performing equilibrium unfolding and isothermal titration calorimetry with active-site variants of dPGM, we confirmed that active-site residues are involved in ATP binding. Our findings show that ATP promotes dimerization of the protein by binding to the active site, which is distal from the dimer interface. This cooperativity suggests an energetic coupling between the active-site and the dimer interface. We also propose a structural link to explain how ligand binding to the active site is energetically coupled with dimerization. PMID:26919584

Direct Determinations of the πNN Coupling Constants

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.

1998-11-01

A novel extrapolation method has been used to deduce directly the charged πN N coupling constant from backward np differential scattering cross sections. The extracted value, g2c = 14.52(0.26) is higher than the indirectly deduced values obtained in nucleon-nucleon energy-dependent partial-wave analyses. Our preliminary direct value from a reanalysis of the GMO sum-rule points to an intermediate value of g2c about 13.97(30).

Integrated autocorrelator based on superconducting nanowires.

PubMed

Sahin, Döndü; Gaggero, Alessandro; Hoang, Thang Ba; Frucci, Giulia; Mattioli, Francesco; Leoni, Roberto; Beetz, Johannes; Lermer, Matthias; Kamp, Martin; Höfling, Sven; Fiore, Andrea

2013-05-06

We demonstrate an integrated autocorrelator based on two superconducting single-photon detectors patterned on top of a GaAs ridge waveguide. This device enables the on-chip measurement of the second-order intensity correlation function g(2)(τ). A polarization-independent device quantum efficiency in the 1% range is reported, with a timing jitter of 88 ps at 1300 nm. g(2)(τ) measurements of continuous-wave and pulsed laser excitations are demonstrated with no measurable crosstalk within our measurement accuracy.

User's guide to Monte Carlo methods for evaluating path integrals

NASA Astrophysics Data System (ADS)

Westbroek, Marise J. E.; King, Peter R.; Vvedensky, Dimitri D.; Dürr, Stephan

2018-04-01

We give an introduction to the calculation of path integrals on a lattice, with the quantum harmonic oscillator as an example. In addition to providing an explicit computational setup and corresponding pseudocode, we pay particular attention to the existence of autocorrelations and the calculation of reliable errors. The over-relaxation technique is presented as a way to counter strong autocorrelations. The simulation methods can be extended to compute observables for path integrals in other settings.

Testing algorithms for critical slowing down

NASA Astrophysics Data System (ADS)

Cossu, Guido; Boyle, Peter; Christ, Norman; Jung, Chulwoo; Jüttner, Andreas; Sanfilippo, Francesco

2018-03-01

We present the preliminary tests on two modifications of the Hybrid Monte Carlo (HMC) algorithm. Both algorithms are designed to travel much farther in the Hamiltonian phase space for each trajectory and reduce the autocorrelations among physical observables thus tackling the critical slowing down towards the continuum limit. We present a comparison of costs of the new algorithms with the standard HMC evolution for pure gauge fields, studying the autocorrelation times for various quantities including the topological charge.

The effects of spatial autoregressive dependencies on inference in ordinary least squares: a geometric approach

NASA Astrophysics Data System (ADS)

Smith, Tony E.; Lee, Ka Lok

2012-01-01

There is a common belief that the presence of residual spatial autocorrelation in ordinary least squares (OLS) regression leads to inflated significance levels in beta coefficients and, in particular, inflated levels relative to the more efficient spatial error model (SEM). However, our simulations show that this is not always the case. Hence, the purpose of this paper is to examine this question from a geometric viewpoint. The key idea is to characterize the OLS test statistic in terms of angle cosines and examine the geometric implications of this characterization. Our first result is to show that if the explanatory variables in the regression exhibit no spatial autocorrelation, then the distribution of test statistics for individual beta coefficients in OLS is independent of any spatial autocorrelation in the error term. Hence, inferences about betas exhibit all the optimality properties of the classic uncorrelated error case. However, a second more important series of results show that if spatial autocorrelation is present in both the dependent and explanatory variables, then the conventional wisdom is correct. In particular, even when an explanatory variable is statistically independent of the dependent variable, such joint spatial dependencies tend to produce "spurious correlation" that results in over-rejection of the null hypothesis. The underlying geometric nature of this problem is clarified by illustrative examples. The paper concludes with a brief discussion of some possible remedies for this problem.

Spatial autocorrelation of radiation measured by the Earth Radiation Budget Experiment: Scene inhomogeneity and reciprocity violation

NASA Technical Reports Server (NTRS)

Davies, Roger

1994-01-01

The spatial autocorrelation functions of broad-band longwave and shortwave radiances measured by the Earth Radiation Budget Experiment (ERBE) are analyzed as a function of view angle in an investigation of the general effects of scene inhomogeneity on radiation. For nadir views, the correlation distance of the autocorrelation function is about 900 km for longwave radiance and about 500 km for shortwave radiance, consistent with higher degrees of freedom in shortwave reflection. Both functions rise monotonically with view angle, but there is a substantial difference in the relative angular dependence of the shortwave and longwave functions, especially for view angles less than 50 deg. In this range, the increase with angle of the longwave functions is found to depend only on the expansion of pixel area with angle, whereas the shortwave functions show an additional dependence on angle that is attributed to the occlusion of inhomogeneities by cloud height variations. Beyond a view angle of about 50 deg, both longwave and shortwave functions appear to be affected by cloud sides. The shortwave autocorrelation functions do not satisfy the principle of directional reciprocity, thereby proving that the average scene is horizontally inhomogeneous over the scale of an ERBE pixel (1500 sq km). Coarse stratification of the measurements by cloud amount, however, indicates that the average cloud-free scene does satisfy directional reciprocity on this scale.

A new radial strain and strain rate estimation method using autocorrelation for carotid artery

NASA Astrophysics Data System (ADS)

Ye, Jihui; Kim, Hoonmin; Park, Jongho; Yeo, Sunmi; Shim, Hwan; Lim, Hyungjoon; Yoo, Yangmo

2014-03-01

Atherosclerosis is a leading cause of cardiovascular disease. The early diagnosis of atherosclerosis is of clinical interest since it can prevent any adverse effects of atherosclerotic vascular diseases. In this paper, a new carotid artery radial strain estimation method based on autocorrelation is presented. In the proposed method, the strain is first estimated by the autocorrelation of two complex signals from the consecutive frames. Then, the angular phase from autocorrelation is converted to strain and strain rate and they are analyzed over time. In addition, a 2D strain image over region of interest in a carotid artery can be displayed. To evaluate the feasibility of the proposed radial strain estimation method, radiofrequency (RF) data of 408 frames in the carotid artery of a volunteer were acquired by a commercial ultrasound system equipped with a research package (V10, Samsung Medison, Korea) by using a L5-13IS linear array transducer. From in vivo carotid artery data, the mean strain estimate was -0.1372 while its minimum and maximum values were -2.961 and 0.909, respectively. Moreover, the overall strain estimates are highly correlated with the reconstructed M-mode trace. Similar results were obtained from the estimation of the strain rate change over time. These results indicate that the proposed carotid artery radial strain estimation method is useful for assessing the arterial wall's stiffness noninvasively without increasing the computational complexity.

An asymptotic theory for cross-correlation between auto-correlated sequences and its application on neuroimaging data.

PubMed

Zhou, Yunyi; Tao, Chenyang; Lu, Wenlian; Feng, Jianfeng

2018-04-20

Functional connectivity is among the most important tools to study brain. The correlation coefficient, between time series of different brain areas, is the most popular method to quantify functional connectivity. Correlation coefficient in practical use assumes the data to be temporally independent. However, the time series data of brain can manifest significant temporal auto-correlation. A widely applicable method is proposed for correcting temporal auto-correlation. We considered two types of time series models: (1) auto-regressive-moving-average model, (2) nonlinear dynamical system model with noisy fluctuations, and derived their respective asymptotic distributions of correlation coefficient. These two types of models are most commonly used in neuroscience studies. We show the respective asymptotic distributions share a unified expression. We have verified the validity of our method, and shown our method exhibited sufficient statistical power for detecting true correlation on numerical experiments. Employing our method on real dataset yields more robust functional network and higher classification accuracy than conventional methods. Our method robustly controls the type I error while maintaining sufficient statistical power for detecting true correlation in numerical experiments, where existing methods measuring association (linear and nonlinear) fail. In this work, we proposed a widely applicable approach for correcting the effect of temporal auto-correlation on functional connectivity. Empirical results favor the use of our method in functional network analysis. Copyright © 2018. Published by Elsevier B.V.

Two Point Autocorrelation Analysis of Auger Highest Energy Events Backtracked in Galactic Magnetic Field

NASA Astrophysics Data System (ADS)

Petrov, Yevgeniy

2009-10-01

Searches for sources of the highest-energy cosmic rays traditionally have included looking for clusters of event arrival directions on the sky. The smallest cluster is a pair of events falling within some angular window. In contrast to the standard two point (2-pt) autocorrelation analysis, this work takes into account influence of the galactic magnetic field (GMF). The highest energy events, those above 50EeV, collected by the surface detector of the Pierre Auger Observatory between January 1, 2004 and May 31, 2009 are used in the analysis. Having assumed protons as primaries, events are backtracked through BSS/S, BSS/A, ASS/S and ASS/A versions of Harari-Mollerach-Roulet (HMR) model of the GMF. For each version of the model, a 2-pt autocorrelation analysis is applied to the backtracked events and to 105 isotropic Monte Carlo realizations weighted by the Auger exposure. Scans in energy, separation angular window and different model parameters reveal clustering at different angular scales. Small angle clustering at 2-3 deg is particularly interesting and it is compared between different field scenarios. The strength of the autocorrelation signal at those angular scales differs between BSS and ASS versions of the HMR model. The BSS versions of the model tend to defocus protons as they arrive to Earth whereas for the ASS, in contrary, it is more likely to focus them.

Coupled-cavity drift-tube linac

DOEpatents

Billen, James H.

1996-01-01

A coupled-cavity drift-tube linac (CCDTL) combines features of the Alvarez drift-tube linac (DTL) and the .pi.-mode coupled-cavity linac (CCL). In one embodiment, each accelerating cavity is a two-cell, 0-mode DTL. The center-to-center distance between accelerating gaps is .beta..lambda., where .lambda. is the free-space wavelength of the resonant mode. Adjacent accelerating cavities have oppositely directed electric fields, alternating in phase by 180 degrees. The chain of cavities operates in a .pi./2 structure mode so the coupling cavities are nominally unexcited. The CCDTL configuration provides an rf structure with high shunt impedance for intermediate velocity charged particles, i.e., particles with energies in the 20-200 MeV range.

Coupled-cavity drift-tube linac

DOEpatents

Billen, J.H.

1996-11-26

A coupled-cavity drift-tube linac (CCDTL) combines features of the Alvarez drift-tube linac (DTL) and the {pi}-mode coupled-cavity linac (CCL). In one embodiment, each accelerating cavity is a two-cell, 0-mode DTL. The center-to-center distance between accelerating gaps is {beta}{lambda}, where {lambda} is the free-space wavelength of the resonant mode. Adjacent accelerating cavities have oppositely directed electric fields, alternating in phase by 180 degrees. The chain of cavities operates in a {pi}/2 structure mode so the coupling cavities are nominally unexcited. The CCDTL configuration provides an rf structure with high shunt impedance for intermediate velocity charged particles, i.e., particles with energies in the 20-200 MeV range. 5 figs.

A variationally coupled FE-BE method for elasticity and fracture mechanics

NASA Technical Reports Server (NTRS)

Lu, Y. Y.; Belytschko, T.; Liu, W. K.

1991-01-01

A new method for coupling finite element and boundary element subdomains in elasticity and fracture mechanics problems is described. The essential feature of this new method is that a single variational statement is obtained for the entire domain, and in this process the terms associated with tractions on the interfaces between the subdomains are eliminated. This provides the additional advantage that the ambiguities associated with the matching of discontinuous tractions are circumvented. The method leads to a direct procedure for obtaining the discrete equations for the coupled problem without any intermediate steps. In order to evaluate this method and compare it with previous methods, a patch test for coupled procedures has been devised. Evaluation of this variationally coupled method and other methods, such as stiffness coupling and constraint traction matching coupling, shows that this method is substantially superior. Solutions for a series of fracture mechanics problems are also reported to illustrate the effectiveness of this method.

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function.

PubMed

Levashov, V A

2017-11-14

We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances. In our previous considerations, however, we did not discuss the role of the structural relaxation. Here we suggest that the contribution to viscosity from the structural relaxation can be taken into account through the consideration of the contribution from the atomic stress auto-correlation term only. This conclusion, however, does not mean that only the auto-correlation term represents the contribution to viscosity from the structural relaxation. Previously the role of the structural relaxation for viscosity has been addressed through the considerations of the transitions between inherent structures and within the mode-coupling theory by other authors. In the present work, we study the structural relaxation through the considerations of the parent liquid and the atomic level stress correlations in it. The comparison with the results obtained on the inherent structures also is made. Our current results suggest, as our previous observations, that in the supercooled liquid regime, the vibrational contribution to viscosity extends over the times that are much larger than the Einstein's vibrational period and much larger than the times that it takes for the shear waves to propagate over the model systems. Besides addressing the atomic level shear stress correlations, we also studied correlations between the atomic level pressure elements.

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function

NASA Astrophysics Data System (ADS)

Levashov, V. A.

2017-11-01

We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances. In our previous considerations, however, we did not discuss the role of the structural relaxation. Here we suggest that the contribution to viscosity from the structural relaxation can be taken into account through the consideration of the contribution from the atomic stress auto-correlation term only. This conclusion, however, does not mean that only the auto-correlation term represents the contribution to viscosity from the structural relaxation. Previously the role of the structural relaxation for viscosity has been addressed through the considerations of the transitions between inherent structures and within the mode-coupling theory by other authors. In the present work, we study the structural relaxation through the considerations of the parent liquid and the atomic level stress correlations in it. The comparison with the results obtained on the inherent structures also is made. Our current results suggest, as our previous observations, that in the supercooled liquid regime, the vibrational contribution to viscosity extends over the times that are much larger than the Einstein's vibrational period and much larger than the times that it takes for the shear waves to propagate over the model systems. Besides addressing the atomic level shear stress correlations, we also studied correlations between the atomic level pressure elements.

Imaging fluorescence-correlation spectroscopy for measuring fast surface diffusion at liquid/solid interfaces.

PubMed

Cooper, Justin T; Harris, Joel M

2014-08-05

The development of techniques to probe interfacial molecular transport is important for understanding and optimizing surface-based analytical methods including surface-enhanced spectroscopies, biological assays, and chemical separations. Single-molecule-fluorescence imaging and tracking has been used to measure lateral diffusion rates of fluorescent molecules at surfaces, but the technique is limited to the study of slower diffusion, where molecules must remain relatively stationary during acquisition of an image in order to build up sufficient intensity in a spot to detect and localize the molecule. Although faster time resolution can be achieved by fluorescence-correlation spectroscopy (FCS), where intensity fluctuations in a small spot are related to the motions of molecules on the surface, long-lived adsorption events arising from surface inhomogeneity can overwhelm the correlation measurement and mask the surface diffusion of the moving population. Here, we exploit a combination of these two techniques, imaging-FCS, for measurement of fast interfacial transport at a model chromatographic surface. This is accomplished by rapid imaging of the surface using an electron-multiplied-charged-coupled-device (CCD) camera, while limiting the acquisition to a small area on the camera to allow fast framing rates. The total intensity from the sampled region is autocorrelated to determine surface diffusion rates of molecules with millisecond time resolution. The technique allows electronic control over the acquisition region, which can be used to avoid strong adsorption sites and thus minimize their contribution to the measured autocorrelation decay and to vary the acquisition area to resolve surface diffusion from adsorption and desorption kinetics. As proof of concept, imaging-FCS was used to measure surface diffusion rates, interfacial populations, and adsorption-desorption rates of 1,1'-dioctadecyl-3,3,3'3'-tetramethylindocarbocyanine (DiI) on planar C18- and C1-modified surfaces.

Direct catalytic cross-coupling of organolithium compounds

NASA Astrophysics Data System (ADS)

Giannerini, Massimo; Fañanás-Mastral, Martín; Feringa, Ben L.

2013-08-01

Catalytic carbon-carbon bond formation based on cross-coupling reactions plays a central role in the production of natural products, pharmaceuticals, agrochemicals and organic materials. Coupling reactions of a variety of organometallic reagents and organic halides have changed the face of modern synthetic chemistry. However, the high reactivity and poor selectivity of common organolithium reagents have largely prohibited their use as a viable partner in direct catalytic cross-coupling. Here we report that in the presence of a Pd-phosphine catalyst, a wide range of alkyl-, aryl- and heteroaryl-lithium reagents undergo selective cross-coupling with aryl- and alkenyl-bromides. The process proceeds quickly under mild conditions (room temperature) and avoids the notorious lithium halogen exchange and homocoupling. The preparation of key alkyl-, aryl- and heterobiaryl intermediates reported here highlights the potential of these cross-coupling reactions for medicinal chemistry and material science.

Diels-Alder and Stille Coupling Approach for the Short Protecting-Group-Free Synthesis of Mycophenolic Acid, Its Phenylsulfenyl and Phenylselenyl Analogues, and Reactive Oxygen Species (ROS) Probing Capacity in Water.

PubMed

Halle, Mahesh B; Yudhistira, Tesla; Lee, Woo-Hyun; Mulay, Sandip V; Churchill, David G

2018-06-15

A short, protecting-group-free synthesis is achieved. The synthesis is step-efficient and general. A Diels-Alder and Stille cross-coupling approach includes key transformations, allowing for a competitive synthesis which involves a rare halophenol Stille cross-coupling study. The phenylselenyl and phenylsulfenyl analogues were prepared as novel compounds in good overall yield. The applicability of one of the intermediates as a potential probe for reactive oxygen species (ROS) in water is investigated.

Ginzburg-Landau theory, strong coupling corrections and exchange enhancements: Can spin fluctuations give high T c's?

NASA Astrophysics Data System (ADS)

Quader, Khandker F.; Salamon, M. B.

1988-06-01

Ginzburg-Landau theory is used to explore the thermodynamic and electrodynamic properties of YBa 2Cu 3O 7-δ, and to determine γ, m ∗/m and the exchange enhancement. This material is found to be in a moderately strong coupling regime, intermediate between dirty and clean limits; strong coupling corrections are estimated. It is shown that, irrespective of the choice of the carrier density, spin fluctuations are unable to give a sufficiently large T c. An upper bound is given for the T c due spin-fluctuation-mediated pairing.

Copper-Catalyzed Cyclopropanol Ring Opening Csp(3)-Csp(3) Cross-Couplings with (Fluoro)Alkyl Halides.

PubMed

Ye, Zhishi; Gettys, Kristen E; Shen, Xingyu; Dai, Mingji

2015-12-18

Novel and general copper-catalyzed cyclopropanol ring opening cross-coupling reactions with difluoroalkyl bromides, perfluoroalkyl iodides, monofluoroalkyl bromides, and 2-bromo-2-alkylesters to synthesize various β-(fluoro)alkylated ketones are reported. The reactions feature mild conditions and excellent functional group compatibility and can be scaled up to gram scale. Preliminary mechanistic studies suggest the involvement of radical intermediates. The difluoroalkyl-alkyl cross-coupling products can also be readily converted to more valuable and diverse gem-difluoro-containing compounds by taking advantage of the carbonyl group resulting from cyclopropanol ring opening.

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes.

PubMed

Tecmer, Paweł; Gomes, André Severo Pereira; Knecht, Stefan; Visscher, Lucas

2014-07-28

We present a study of the electronic structure of the [UO2](+), [UO2](2 +), [UO2](3 +), NUO, [NUO](+), [NUO](2 +), [NUN](-), NUN, and [NUN](+) molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

NASA Astrophysics Data System (ADS)

Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

2014-07-01

We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Elastic moduli of a Brownian colloidal glass former

NASA Astrophysics Data System (ADS)

Fritschi, S.; Fuchs, M.

2018-01-01

The static, dynamic and flow-dependent shear moduli of a binary mixture of Brownian hard disks are studied by an event-driven molecular dynamics simulation. Thereby, the emergence of rigidity close to the glass transition encoded in the static shear modulus G_∞ is accessed by three methods. Results from shear stress auto-correlation functions, elastic dispersion relations, and the elastic response to strain deformations upon the start-up of shear flow are compared. This enables one to sample the time-dependent shear modulus G(t) consistently over several decades in time. By that a very precise specification of the glass transition point and of G_∞ is feasible. Predictions by mode coupling theory of a finite shear modulus at the glass transition, of α-scaling in fluid states close to the transition, and of shear induced decay in yielding glass states are tested and broadly verified.

Localization of atomic excitation beyond the diffraction limit using electromagnetically induced transparency

NASA Astrophysics Data System (ADS)

Miles, J. A.; Das, Diptaranjan; Simmons, Z. J.; Yavuz, D. D.

2015-09-01

We experimentally demonstrate the localization of excitation between hyperfine ground states of 87Rb atoms to as small as λ /13 -wide spatial regions. We use ultracold atoms trapped in a dipole trap and utilize electromagnetically induced transparency (EIT) for the atomic excitation. The localization is achieved by combining a spatially varying coupling laser (standing wave) with the intensity dependence of EIT. The excitation is fast (150 ns laser pulses) and the dark-state fidelity can be made higher than 94% throughout the standing wave. Because the width of the localized regions is much smaller than the wavelength of the driving light, traditional optical imaging techniques cannot resolve the localized features. Therefore, to measure the excitation profile, we use an autocorrelation-like method where we perform two EIT sequences separated by a time delay, during which we move the standing wave.

Observations of the structure and vertical transport of the polar upper ionosphere with the EISCAT VHF radar. I - Is EISCAT able to determine O(+) and H(+) polar wind characteristic? A simulation study

NASA Technical Reports Server (NTRS)

Blelly, Pierre-Louis; Barakat, Abdullah R.; Fontanari, Jean; Alcayde, Denis; Blanc, Michel; Wu, Jian; Lathuillere, C.

1992-01-01

A method presented by Wu et al. (1992) for computing the H(+) vertical velocity from the main ionospheric parameters measured by the EISCAT VHF radar is tested in a fully controlled sequence which consists of generating an ideal ionospheric model by solving the coupled continuity and momentum equations for a two-ion plasma (O(+) and H(+)). Synthetic autocorrelation functions are generated from this model with the radar characteristics and used as actual measurements to compute the H(+) vertical velocities. Results of these simulations are shown and discussed for three cases of typical and low SNR and for low and increased mixing ratios. In most cases general agreement is found between computed H(+) velocities and generic ones with the altitude range considered, i.e., 200-1000 km. The method is shown to be reliable.

Dynamic anomalies in a supercooled liquid: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Wahnström, Göran

1991-07-01

Molecular-dynamics simulations have been carried out on a two-component Lennard-Jones system, quenched into supercooled and amorphous states. Careful attention is paid to proper equilibration of the system in the supercooled liquid regime and long production runs are performed in order to reveal slow structural relaxation processes. The results for the time-dependence of the self-part of the density autocorrelation function Fqs(t) show two different slow relaxation processes, where the slowest (α relaxation) can be represented by a stretched exponential, A exp[- (t/τrel)ß]. In frequency domain this gives rise to a quasi-elastic peak and it is found that its area, the nonergodicity parameter fqs, shows an anomalous decrease when increasing the temperature towards a critical value Tc. This happens in the supercooled liquid regime and it is one of the basic predictions of the recent mode-coupling theory for the liquid-glass transition problem.

Intrinsic Viscosity of Dendrimers via Equilibrium Molecular Dynamics

NASA Astrophysics Data System (ADS)

Drew, Phil; Adolf, David

2004-03-01

Equilibrium molecular dynamics simulations of dendrimers in dilute solution have been performed using dl-poly. Analysis of the system stress tensor via the Green-Kubo formula produces the viscosity of the dendrimer solution which, when coupled with that of a solvent only system leads to the intrinsic viscosity of the dendrimer solute. Particular attention has been paid to error analysis as the auto-correlation of the stress tensor exhibits a long time tail, potentially leading to large uncertainties in the solution, and hence intrinsic, viscosities. In order to counter this effect and provide reliable statistical averaging, simulations have been run spanning very many times the longest system relaxation. Comparison is made to previous studies, using different techniques, which suggest a peak in the intrinsic viscosity of dendrimers at around generation four. Results are also presented from investigations in to the individual contributions to the system stress tensor from the solvent and the solute.

Time-series analysis of delta13C from tree rings. I. Time trends and autocorrelation.

PubMed

Monserud, R A; Marshall, J D

2001-09-01

Univariate time-series analyses were conducted on stable carbon isotope ratios obtained from tree-ring cellulose. We looked for the presence and structure of autocorrelation. Significant autocorrelation violates the statistical independence assumption and biases hypothesis tests. Its presence would indicate the existence of lagged physiological effects that persist for longer than the current year. We analyzed data from 28 trees (60-85 years old; mean = 73 years) of western white pine (Pinus monticola Dougl.), ponderosa pine (Pinus ponderosa Laws.), and Douglas-fir (Pseudotsuga menziesii (Mirb.) Franco var. glauca) growing in northern Idaho. Material was obtained by the stem analysis method from rings laid down in the upper portion of the crown throughout each tree's life. The sampling protocol minimized variation caused by changing light regimes within each tree. Autoregressive moving average (ARMA) models were used to describe the autocorrelation structure over time. Three time series were analyzed for each tree: the stable carbon isotope ratio (delta(13)C); discrimination (delta); and the difference between ambient and internal CO(2) concentrations (c(a) - c(i)). The effect of converting from ring cellulose to whole-leaf tissue did not affect the analysis because it was almost completely removed by the detrending that precedes time-series analysis. A simple linear or quadratic model adequately described the time trend. The residuals from the trend had a constant mean and variance, thus ensuring stationarity, a requirement for autocorrelation analysis. The trend over time for c(a) - c(i) was particularly strong (R(2) = 0.29-0.84). Autoregressive moving average analyses of the residuals from these trends indicated that two-thirds of the individual tree series contained significant autocorrelation, whereas the remaining third were random (white noise) over time. We were unable to distinguish between individuals with and without significant autocorrelation beforehand. Significant ARMA models were all of low order, with either first- or second-order (i.e., lagged 1 or 2 years, respectively) models performing well. A simple autoregressive (AR(1)), model was the most common. The most useful generalization was that the same ARMA model holds for each of the three series (delta(13)C, delta, c(a) - c(i)) for an individual tree, if the time trend has been properly removed for each series. The mean series for the two pine species were described by first-order ARMA models (1-year lags), whereas the Douglas-fir mean series were described by second-order models (2-year lags) with negligible first-order effects. Apparently, the process of constructing a mean time series for a species preserves an underlying signal related to delta(13)C while canceling some of the random individual tree variation. Furthermore, the best model for the overall mean series (e.g., for a species) cannot be inferred from a consensus of the individual tree model forms, nor can its parameters be estimated reliably from the mean of the individual tree parameters. Because two-thirds of the individual tree time series contained significant autocorrelation, the normal assumption of a random structure over time is unwarranted, even after accounting for the time trend. The residuals of an appropriate ARMA model satisfy the independence assumption, and can be used to make hypothesis tests.

Autocorrelation analysis of the infrared spectra of synthetic and biogenic carbonates along the calcite-dolomite join

NASA Astrophysics Data System (ADS)

Jenkins, David M.; Holmes, Zachary F.; Ishida, Kiyotaka; Manuel, Phillip D.

2018-01-01

Autocorrelation analysis of infrared spectra can provide insights on the strain energy associated with cation substitutions along a solid-solution compositional join which to date has been applied primarily to silicate minerals. In this study, the method is applied to carbonates synthesized at 10 mol% increments along the calcite-dolomite (CaCO3-CaMg(CO3)2) join in the range of 1000-1150 °C and 0.6-2.5 GPa for the purpose of determining how the band broadening in both the far- and mid-infrared ranges, as represented by the autocorrelation parameter δΔCorr, compares with the existing enthalpy of mixing data for this join. It was found that the carbonate internal vibration ν2 (out-of-plane bending) in the mid-infrared range, and the sum of the three internal vibration modes ν4 + ν2 + ν3 most closely matched the enthalpy of mixing data for the synthetic carbonates. Autocorrelation analysis of a series of biogenic carbonates in the mid-infrared range showed only a systematic variation for the ν2 band. Using the biogenic carbonate with the lowest Mg content for reference, the trend in δΔCorr for biogenic carbonates shows a steady increase with increasing Mg content suggesting a steady increase in solubility with Mg content. The results from this study indicate that autocorrelation analysis of carbonates in the mid-infrared range provides an independent and reliable assessment of the crystallographic strain energy of carbonates. In particular, inorganic carbonates in the range of 0-17 mol% MgCO3 experience a minimum in strain energy and a corresponding minimum in the enthalpy of mixing, whereas biogenic carbonates show a steady increase in strain energy with increasing MgCO3 content. In the event of increasing ocean acidification, biogenic carbonates in the range of 0-17 mol% MgCO3 will dissolve more readily than the compositionally equivalent inorganic carbonates.

A Predictive Risk Model for A(H7N9) Human Infections Based on Spatial-Temporal Autocorrelation and Risk Factors: China, 2013–2014

PubMed Central

Dong, Wen; Yang, Kun; Xu, Quan-Li; Yang, Yu-Lian

2015-01-01

This study investigated the spatial distribution, spatial autocorrelation, temporal cluster, spatial-temporal autocorrelation and probable risk factors of H7N9 outbreaks in humans from March 2013 to December 2014 in China. The results showed that the epidemic spread with significant spatial-temporal autocorrelation. In order to describe the spatial-temporal autocorrelation of H7N9, an improved model was developed by introducing a spatial-temporal factor in this paper. Logistic regression analyses were utilized to investigate the risk factors associated with their distribution, and nine risk factors were significantly associated with the occurrence of A(H7N9) human infections: the spatial-temporal factor φ (OR = 2546669.382, p < 0.001), migration route (OR = 0.993, p < 0.01), river (OR = 0.861, p < 0.001), lake(OR = 0.992, p < 0.001), road (OR = 0.906, p < 0.001), railway (OR = 0.980, p < 0.001), temperature (OR = 1.170, p < 0.01), precipitation (OR = 0.615, p < 0.001) and relative humidity (OR = 1.337, p < 0.001). The improved model obtained a better prediction performance and a higher fitting accuracy than the traditional model: in the improved model 90.1% (91/101) of the cases during February 2014 occurred in the high risk areas (the predictive risk > 0.70) of the predictive risk map, whereas 44.6% (45/101) of which overlaid on the high risk areas (the predictive risk > 0.70) for the traditional model, and the fitting accuracy of the improved model was 91.6% which was superior to the traditional model (86.1%). The predictive risk map generated based on the improved model revealed that the east and southeast of China were the high risk areas of A(H7N9) human infections in February 2014. These results provided baseline data for the control and prevention of future human infections. PMID:26633446

Autocorrelation analysis of the infrared spectra of synthetic and biogenic carbonates along the calcite-dolomite join

NASA Astrophysics Data System (ADS)

Jenkins, David M.; Holmes, Zachary F.; Ishida, Kiyotaka; Manuel, Phillip D.

2018-06-01

Autocorrelation analysis of infrared spectra can provide insights on the strain energy associated with cation substitutions along a solid-solution compositional join which to date has been applied primarily to silicate minerals. In this study, the method is applied to carbonates synthesized at 10 mol% increments along the calcite-dolomite (CaCO3-CaMg(CO3)2) join in the range of 1000-1150 °C and 0.6-2.5 GPa for the purpose of determining how the band broadening in both the far- and mid-infrared ranges, as represented by the autocorrelation parameter δΔCorr, compares with the existing enthalpy of mixing data for this join. It was found that the carbonate internal vibration ν2 (out-of-plane bending) in the mid-infrared range, and the sum of the three internal vibration modes ν4 + ν2 + ν3 most closely matched the enthalpy of mixing data for the synthetic carbonates. Autocorrelation analysis of a series of biogenic carbonates in the mid-infrared range showed only a systematic variation for the ν2 band. Using the biogenic carbonate with the lowest Mg content for reference, the trend in δΔCorr for biogenic carbonates shows a steady increase with increasing Mg content suggesting a steady increase in solubility with Mg content. The results from this study indicate that autocorrelation analysis of carbonates in the mid-infrared range provides an independent and reliable assessment of the crystallographic strain energy of carbonates. In particular, inorganic carbonates in the range of 0-17 mol% MgCO3 experience a minimum in strain energy and a corresponding minimum in the enthalpy of mixing, whereas biogenic carbonates show a steady increase in strain energy with increasing MgCO3 content. In the event of increasing ocean acidification, biogenic carbonates in the range of 0-17 mol% MgCO3 will dissolve more readily than the compositionally equivalent inorganic carbonates.

a Study of the Concentration Dependence of Macromolecular Diffusion Using Photon Correlation Spectroscopy.

NASA Astrophysics Data System (ADS)

Marlowe, Robert Lloyd

The dynamic light scattering technique of photon correlation spectroscopy has been used to investigate the dependence of the mutual diffusion coefficient of a macromolecular system upon concentration. The first part of the research was devoted to the design and construction of a single-clipping autocorrelator based on newly-developed integrated circuits. The resulting 128 channel instrument can perform real time autocorrelation for sample time intervals >(, )10 (mu)s, and batch processed autocorrelation for intervals down to 3 (mu)s. An improved design for a newer, all-digital autocorrelator is given. Homodyne light scattering experiments were then undertaken on monodisperse solutions of polystyrene spheres. The single-mode TEM(,oo) beam of an argon-ion laser ((lamda) = 5145 (ANGSTROM)) was used as the light source; all solutions were studied at room temperature. The scattering angle was varied from 30(DEGREES) to 110(DEGREES). Excellent agreement with the manufacturer's specification for the particle size was obtained from the photon correlation studies. Finally, aqueous solutions of the globular protein ovalbumin, ranging in concentration from 18.9 to 244.3 mg/ml, were illuminated under the same conditions of temperature and wavelength as before; the homodyne scattered light was detected at a fixed scattering angle of 30(DEGREES). The single-clipped photocount autocorrelation function was analyzed using the homodyne exponential integral method of Meneely et al. The resulting diffusion coefficients showed a general linear dependence upon concentration, as predicted by the generalized Stokes-Einstein equation. However, a clear peak in the data was evident at c (TURNEQ) 100 mg/ml, which could not be explained on the basis of a non -interacting particle theory. A semi-quantitative approach based on the Debye-Huckel theory of electrostatic interactions is suggested as the probable cause for the peak's rise, and an excluded volume effect for its decline.

Structure of the North Anatolian Fault Zone from the Auto-Correlation of Ambient Seismic Noise Recorded at a Dense Seismometer Array

NASA Astrophysics Data System (ADS)

Taylor, D. G.; Rost, S.; Houseman, G.

2015-12-01

In recent years the technique of cross-correlating the ambient seismic noise wavefield at two seismometers to reconstruct empirical Green's Functions for the determination of Earth structure has been a powerful tool to study the Earth's interior without earthquake or man-made sources. However, far less attention has been paid to using auto-correlations of seismic noise to reveal body wave reflections from interfaces in the subsurface. In principle, the Green's functions thus derived should be comparable to the Earth's impulse response to a co-located source and receiver. We use data from a dense seismic array (Dense Array for Northern Anatolia - DANA) deployed across the northern branch of the North Anatolian Fault Zone (NAFZ) in the region of the 1999 magnitude 7.6 Izmit earthquake in western Turkey. The NAFZ is a major strike-slip system that extends ~1200 km across northern Turkey and continues to pose a high level of seismic hazard, in particular to the mega-city of Istanbul. We construct reflection images for the entire crust and upper mantle over the ~35 km by 70 km footprint of the 70-station DANA array. Using auto-correlations of vertical and horizontal components of ground motion, both P- and S-wave velocity information can be retrieved from the wavefield to constrain crustal structure further to established methods. We show that clear P-wave reflections from the crust-mantle boundary (Moho) can be retrieved using the autocorrelation technique, indicating topography on the Moho on horizontal scales of less than 10 km. Offsets in crustal structure can be identified that seem to be correlated with the surface expression of the fault zone in the region. The combined analysis of auto-correlations using vertical and horizontal components will lead to further insight into the fault zone structure throughout the crust and upper mantle.

Microfluidic volumetric flow determination using optical coherence tomography speckle: An autocorrelation approach

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

De Pretto, Lucas R., E-mail: lucas.de.pretto@usp.br; Nogueira, Gesse E. C.; Freitas, Anderson Z.

2016-04-28

Functional modalities of Optical Coherence Tomography (OCT) based on speckle analysis are emerging in the literature. We propose a simple approach to the autocorrelation of OCT signal to enable volumetric flow rate differentiation, based on decorrelation time. Our results show that this technique could distinguish flows separated by 3 μl/min, limited by the acquisition speed of the system. We further perform a B-scan of gradient flow inside a microchannel, enabling the visualization of the drag effect on the walls.

Control of Synchronization Regimes in Networks of Mobile Interacting Agents

NASA Astrophysics Data System (ADS)

Perez-Diaz, Fernando; Zillmer, Ruediger; Groß, Roderich

2017-05-01

We investigate synchronization in a population of mobile pulse-coupled agents with a view towards implementations in swarm-robotics systems and mobile sensor networks. Previous theoretical approaches dealt with range and nearest-neighbor interactions. In the latter case, a synchronization-hindering regime for intermediate agent mobility is found. We investigate the robustness of this intermediate regime under practical scenarios. We show that synchronization in the intermediate regime can be predicted by means of a suitable metric of the phase response curve. Furthermore, we study more-realistic K -nearest-neighbor and cone-of-vision interactions, showing that it is possible to control the extent of the synchronization-hindering region by appropriately tuning the size of the neighborhood. To assess the effect of noise, we analyze the propagation of perturbations over the network and draw an analogy between the response in the hindering regime and stable chaos. Our findings reveal the conditions for the control of clock or activity synchronization of agents with intermediate mobility. In addition, the emergence of the intermediate regime is validated experimentally using a swarm of physical robots interacting with cone-of-vision interactions.

Exciton transport in the PE545 complex: insight from atomistic QM/MM-based quantum master equations and elastic network models

NASA Astrophysics Data System (ADS)

Pouyandeh, Sima; Iubini, Stefano; Jurinovich, Sandro; Omar, Yasser; Mennucci, Benedetta; Piazza, Francesco

2017-12-01

In this paper, we work out a parameterization of environmental noise within the Haken-Strobl-Reinenker (HSR) model for the PE545 light-harvesting complex, based on atomic-level quantum mechanics/molecular mechanics (QM/MM) simulations. We use this approach to investigate the role of various auto- and cross-correlations in the HSR noise tensor, confirming that site-energy autocorrelations (pure dephasing) terms dominate the noise-induced exciton mobility enhancement, followed by site energy-coupling cross-correlations for specific triplets of pigments. Interestingly, several cross-correlations of the latter kind, together with coupling-coupling cross-correlations, display clear low-frequency signatures in their spectral densities in the 30-70 cm-1 region. These slow components lie at the limits of validity of the HSR approach, which requires that environmental fluctuations be faster than typical exciton transfer time scales. We show that a simple coarse-grained elastic-network-model (ENM) analysis of the PE545 protein naturally spotlights collective normal modes in this frequency range that represent specific concerted motions of the subnetwork of cysteines covalenty linked to the pigments. This analysis strongly suggests that protein scaffolds in light-harvesting complexes are able to express specific collective, low-frequency normal modes providing a fold-rooted blueprint of exciton transport pathways. We speculate that ENM-based mixed quantum classical methods, such as Ehrenfest dynamics, might be promising tools to disentangle the fundamental designing principles of these dynamical processes in natural and artificial light-harvesting structures.

Gauge coupling unification and nonequilibrium thermal dark matter.

PubMed

Mambrini, Yann; Olive, Keith A; Quevillon, Jérémie; Zaldívar, Bryan

2013-06-14

We study a new mechanism for the production of dark matter in the Universe which does not rely on thermal equilibrium. Dark matter is populated from the thermal bath subsequent to inflationary reheating via a massive mediator whose mass is above the reheating scale T(RH). To this end, we consider models with an extra U(1) gauge symmetry broken at some intermediate scale (M(int) ≃ 10(10)-10(12) GeV). We show that not only does the model allow for gauge coupling unification (at a higher scale associated with grand unification) but it can provide a dark matter candidate which is a standard model singlet but charged under the extra U(1). The intermediate scale gauge boson(s) which are predicted in several E6/SO(10) constructions can be a natural mediator between dark matter and the thermal bath. We show that the dark matter abundance, while never having achieved thermal equilibrium, is fixed shortly after the reheating epoch by the relation T(RH)(3)/M(int)(4). As a consequence, we show that the unification of gauge couplings which determines M(int) also fixes the reheating temperature, which can be as high as T(RH) ≃ 10(11) GeV.

Modulation of kinetic Alfvén waves in an intermediate low-beta magnetoplasma

NASA Astrophysics Data System (ADS)

Chatterjee, Debjani; Misra, A. P.

2018-05-01

We study the amplitude modulation of nonlinear kinetic Alfvén waves (KAWs) in an intermediate low-beta magnetoplasma. Starting from a set of fluid equations coupled to the Maxwell's equations, we derive a coupled set of nonlinear partial differential equations (PDEs) which govern the evolution of KAW envelopes in the plasma. The modulational instability (MI) of such KAW envelopes is then studied by a nonlinear Schrödinger equation derived from the coupled PDEs. It is shown that the KAWs can evolve into bright envelope solitons or can undergo damping depending on whether the characteristic ratio ( α ) of the Alfvén to ion-acoustic speeds remains above or below a critical value. The parameter α is also found to shift the MI domains around the k x k z plane, where k x ( k z ) is the KAW number perpendicular (parallel) to the external magnetic field. The growth rate of MI, as well as the frequency shift and the energy transfer rate, are obtained and analyzed. The results can be useful for understanding the existence and formation of bright and dark envelope solitons, or damping of KAW envelopes in space plasmas, e.g., interplanetary space, solar winds, etc.

Ti-Catalyzed Multicomponent Oxidative Carboamination of Alkynes with Alkenes and Diazenes

PubMed Central

Davis-Gilbert, Zachary W.; Yao, Letitia J.; Tonks, Ian A.

2017-01-01

The inter- or intramolecular oxidative carboamination of alkynes catalyzed by [py2TiCl2NPh]2 is reported. These multicomponent reactions couple alkenes, alkynes and diazenes to form either α,β-unsaturated imines or α-(iminomethyl)cyclopropanes via a TiII/TiIV redox cycle. Each of these products is formed from a common azatitanacyclohexene intermediate that undergoes either β-H elimination or α,γ-coupling, wherein the selectivity is under substrate control. PMID:27790910

Mobility-induced persistent chimera states

NASA Astrophysics Data System (ADS)

Petrungaro, Gabriela; Uriu, Koichiro; Morelli, Luis G.

2017-12-01

We study the dynamics of mobile, locally coupled identical oscillators in the presence of coupling delays. We find different kinds of chimera states in which coherent in-phase and antiphase domains coexist with incoherent domains. These chimera states are dynamic and can persist for long times for intermediate mobility values. We discuss the mechanisms leading to the formation of these chimera states in different mobility regimes. This finding could be relevant for natural and technological systems composed of mobile communicating agents.

Photovoltaic efficiency of intermediate band solar cells based on CdTe/CdMnTe coupled quantum dots

NASA Astrophysics Data System (ADS)

Prado, Silvio J.; Marques, Gilmar E.; Alcalde, Augusto M.

2017-11-01

In this work we show the calculation of optimized efficiencies of intermediate band solar cells (IBSCs) based on Mn-doped II-VI CdTe/CdMnTe coupled quantum dot (QD) structures. We focus our attention on the combined effects of geometrical and Mn-doping parameters on optical properties and solar cell efficiency. In the framework of {k \\cdot p} theory, we accomplish detailed calculations of electronic structure, transition energies, optical selection rules and their corresponding intra- and interband oscillator strengths. With these results and by following the intermediate band model, we have developed a strategy which allows us to find optimal photovoltaic efficiency values. We also show that the effects of band admixture which can lead to degradation of optical transitions and reduction of efficiency can be partly minimized by a careful selection of the structural parameters and Mn-concentration. Thus, the improvement of band engineering is mandatory for any practical implementation of QD systems as IBSC hardware. Finally, our calculations show that it is possible to reach significant efficiency, up to  ∼26%, by selecting a restricted space of parameters such as quantum dot size and shape and Mn-concentration effects, to improve the modulation of optical absorption in the structures.

Photovoltaic efficiency of intermediate band solar cells based on CdTe/CdMnTe coupled quantum dots.

PubMed

Prado, Silvio J; Marques, Gilmar E; Alcalde, Augusto M

2017-11-08

In this work we show the calculation of optimized efficiencies of intermediate band solar cells (IBSCs) based on Mn-doped II-VI CdTe/CdMnTe coupled quantum dot (QD) structures. We focus our attention on the combined effects of geometrical and Mn-doping parameters on optical properties and solar cell efficiency. In the framework of [Formula: see text] theory, we accomplish detailed calculations of electronic structure, transition energies, optical selection rules and their corresponding intra- and interband oscillator strengths. With these results and by following the intermediate band model, we have developed a strategy which allows us to find optimal photovoltaic efficiency values. We also show that the effects of band admixture which can lead to degradation of optical transitions and reduction of efficiency can be partly minimized by a careful selection of the structural parameters and Mn-concentration. Thus, the improvement of band engineering is mandatory for any practical implementation of QD systems as IBSC hardware. Finally, our calculations show that it is possible to reach significant efficiency, up to  ∼26%, by selecting a restricted space of parameters such as quantum dot size and shape and Mn-concentration effects, to improve the modulation of optical absorption in the structures.

Numerical analysis for finite-range multitype stochastic contact financial market dynamic systems

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

Yang, Ge; Wang, Jun; Fang, Wen, E-mail: fangwen@bjtu.edu.cn

In an attempt to reproduce and study the dynamics of financial markets, a random agent-based financial price model is developed and investigated by the finite-range multitype contact dynamic system, in which the interaction and dispersal of different types of investment attitudes in a stock market are imitated by viruses spreading. With different parameters of birth rates and finite-range, the normalized return series are simulated by Monte Carlo simulation method and numerical studied by power-law distribution analysis and autocorrelation analysis. To better understand the nonlinear dynamics of the return series, a q-order autocorrelation function and a multi-autocorrelation function are also definedmore » in this work. The comparisons of statistical behaviors of return series from the agent-based model and the daily historical market returns of Shanghai Composite Index and Shenzhen Component Index indicate that the proposed model is a reasonable qualitative explanation for the price formation process of stock market systems.« less

Aging Wiener-Khinchin theorem and critical exponents of 1/f^{β} noise.

PubMed

Leibovich, N; Dechant, A; Lutz, E; Barkai, E

2016-11-01

The power spectrum of a stationary process may be calculated in terms of the autocorrelation function using the Wiener-Khinchin theorem. We here generalize the Wiener-Khinchin theorem for nonstationary processes and introduce a time-dependent power spectrum 〈S_{t_{m}}(ω)〉 where t_{m} is the measurement time. For processes with an aging autocorrelation function of the form 〈I(t)I(t+τ)〉=t^{Υ}ϕ_{EA}(τ/t), where ϕ_{EA}(x) is a nonanalytic function when x is small, we find aging 1/f^{β} noise. Aging 1/f^{β} noise is characterized by five critical exponents. We derive the relations between the scaled autocorrelation function and these exponents. We show that our definition of the time-dependent spectrum retains its interpretation as a density of Fourier modes and discuss the relation to the apparent infrared divergence of 1/f^{β} noise. We illustrate our results for blinking-quantum-dot models, single-file diffusion, and Brownian motion in a logarithmic potential.

Method to manage integration error in the Green-Kubo method.

PubMed

Oliveira, Laura de Sousa; Greaney, P Alex

2017-02-01

The Green-Kubo method is a commonly used approach for predicting transport properties in a system from equilibrium molecular dynamics simulations. The approach is founded on the fluctuation dissipation theorem and relates the property of interest to the lifetime of fluctuations in its thermodynamic driving potential. For heat transport, the lattice thermal conductivity is related to the integral of the autocorrelation of the instantaneous heat flux. A principal source of error in these calculations is that the autocorrelation function requires a long averaging time to reduce remnant noise. Integrating the noise in the tail of the autocorrelation function becomes conflated with physically important slow relaxation processes. In this paper we present a method to quantify the uncertainty on transport properties computed using the Green-Kubo formulation based on recognizing that the integrated noise is a random walk, with a growing envelope of uncertainty. By characterizing the noise we can choose integration conditions to best trade off systematic truncation error with unbiased integration noise, to minimize uncertainty for a given allocation of computational resources.

Use of autocorrelation scanning in DNA copy number analysis.

PubMed

Zhang, Liangcai; Zhang, Li

2013-11-01

Data quality is a critical issue in the analyses of DNA copy number alterations obtained from microarrays. It is commonly assumed that copy number alteration data can be modeled as piecewise constant and the measurement errors of different probes are independent. However, these assumptions do not always hold in practice. In some published datasets, we find that measurement errors are highly correlated between probes that interrogate nearby genomic loci, and the piecewise-constant model does not fit the data well. The correlated errors cause problems in downstream analysis, leading to a large number of DNA segments falsely identified as having copy number gains and losses. We developed a simple tool, called autocorrelation scanning profile, to assess the dependence of measurement error between neighboring probes. Autocorrelation scanning profile can be used to check data quality and refine the analysis of DNA copy number data, which we demonstrate in some typical datasets. lzhangli@mdanderson.org. Supplementary data are available at Bioinformatics online.

Temporal and spatiotemporal autocorrelation of daily concentrations of Alnus, Betula, and Corylus pollen in Poland.

PubMed

Nowosad, J; Stach, A; Kasprzyk, I; Grewling, Ł; Latałowa, M; Puc, M; Myszkowska, D; Weryszko-Chmielewska, E; Piotrowska-Weryszko, K; Chłopek, K; Majkowska-Wojciechowska, B; Uruska, A

The aim of the study was to determine the characteristics of temporal and space-time autocorrelation of pollen counts of Alnus , Betula , and Corylus in the air of eight cities in Poland. Daily average pollen concentrations were monitored over 8 years (2001-2005 and 2009-2011) using Hirst-designed volumetric spore traps. The spatial and temporal coherence of data was investigated using the autocorrelation and cross-correlation functions. The calculation and mathematical modelling of 61 correlograms were performed for up to 25 days back. The study revealed an association between temporal variations in Alnus , Betula , and Corylus pollen counts in Poland and three main groups of factors such as: (1) air mass exchange after the passage of a single weather front (30-40 % of pollen count variation); (2) long-lasting factors (50-60 %); and (3) random factors, including diurnal variations and measurements errors (10 %). These results can help to improve the quality of forecasting models.

Environmental variability uncovers disruptive effects of species' interactions on population dynamics.

PubMed

Gudmundson, Sara; Eklöf, Anna; Wennergren, Uno

2015-08-07

How species respond to changes in environmental variability has been shown for single species, but the question remains whether these results are transferable to species when incorporated in ecological communities. Here, we address this issue by analysing the same species exposed to a range of environmental variabilities when (i) isolated or (ii) embedded in a food web. We find that all species in food webs exposed to temporally uncorrelated environments (white noise) show the same type of dynamics as isolated species, whereas species in food webs exposed to positively autocorrelated environments (red noise) can respond completely differently compared with isolated species. This is owing to species following their equilibrium densities in a positively autocorrelated environment that in turn enables species-species interactions to come into play. Our results give new insights into species' response to environmental variation. They especially highlight the importance of considering both species' interactions and environmental autocorrelation when studying population dynamics in a fluctuating environment. © 2015 The Author(s).

Building a three-dimensional model of CYP2C9 inhibition using the Autocorrelator: an autonomous model generator.

PubMed

Lardy, Matthew A; Lebrun, Laurie; Bullard, Drew; Kissinger, Charles; Gobbi, Alberto

2012-05-25

In modern day drug discovery campaigns, computational chemists have to be concerned not only about improving the potency of molecules but also reducing any off-target ADMET activity. There are a plethora of antitargets that computational chemists may have to consider. Fortunately many antitargets have crystal structures deposited in the PDB. These structures are immediately useful to our Autocorrelator: an automated model generator that optimizes variables for building computational models. This paper describes the use of the Autocorrelator to construct high quality docking models for cytochrome P450 2C9 (CYP2C9) from two publicly available crystal structures. Both models result in strong correlation coefficients (R² > 0.66) between the predicted and experimental determined log(IC₅₀) values. Results from the two models overlap well with each other, converging on the same scoring function, deprotonated charge state, and predicted the binding orientation for our collection of molecules.

Method to manage integration error in the Green-Kubo method

NASA Astrophysics Data System (ADS)

Oliveira, Laura de Sousa; Greaney, P. Alex

2017-02-01

The Green-Kubo method is a commonly used approach for predicting transport properties in a system from equilibrium molecular dynamics simulations. The approach is founded on the fluctuation dissipation theorem and relates the property of interest to the lifetime of fluctuations in its thermodynamic driving potential. For heat transport, the lattice thermal conductivity is related to the integral of the autocorrelation of the instantaneous heat flux. A principal source of error in these calculations is that the autocorrelation function requires a long averaging time to reduce remnant noise. Integrating the noise in the tail of the autocorrelation function becomes conflated with physically important slow relaxation processes. In this paper we present a method to quantify the uncertainty on transport properties computed using the Green-Kubo formulation based on recognizing that the integrated noise is a random walk, with a growing envelope of uncertainty. By characterizing the noise we can choose integration conditions to best trade off systematic truncation error with unbiased integration noise, to minimize uncertainty for a given allocation of computational resources.

Environmental variability uncovers disruptive effects of species' interactions on population dynamics

PubMed Central

Gudmundson, Sara; Eklöf, Anna; Wennergren, Uno

2015-01-01

How species respond to changes in environmental variability has been shown for single species, but the question remains whether these results are transferable to species when incorporated in ecological communities. Here, we address this issue by analysing the same species exposed to a range of environmental variabilities when (i) isolated or (ii) embedded in a food web. We find that all species in food webs exposed to temporally uncorrelated environments (white noise) show the same type of dynamics as isolated species, whereas species in food webs exposed to positively autocorrelated environments (red noise) can respond completely differently compared with isolated species. This is owing to species following their equilibrium densities in a positively autocorrelated environment that in turn enables species–species interactions to come into play. Our results give new insights into species' response to environmental variation. They especially highlight the importance of considering both species' interactions and environmental autocorrelation when studying population dynamics in a fluctuating environment. PMID:26224705

Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mouas, Mohamed; Gasser, Jean-Georges; Hellal, Slimane; Grosdidier, Benoît; Makradi, Ahmed; Belouettar, Salim

2012-03-01

Molecular dynamics (MD) simulations of liquid tin between its melting point and 1600 °C have been performed in order to interpret and discuss the ionic structure. The interactions between ions are described by a new accurate pair potential built within the pseudopotential formalism and the linear response theory. The calculated structure factor that reflects the main information on the local atomic order in liquids is compared to diffraction measurements. Having some confidence in the ability of this pair potential to give a good representation of the atomic structure, we then focused our attention on the investigation of the atomic transport properties through the MD computations of the velocity autocorrelation function and stress autocorrelation function. Using the Green-Kubo formula (for the first time to our knowledge for liquid tin) we determine the macroscopic transport properties from the corresponding microscopic time autocorrelation functions. The selfdiffusion coefficient and the shear viscosity as functions of temperature are found to be in good agreement with the experimental data.

Real-time autocorrelator for fluorescence correlation spectroscopy based on graphical-processor-unit architecture: method, implementation, and comparative studies

NASA Astrophysics Data System (ADS)

Laracuente, Nicholas; Grossman, Carl

2013-03-01

We developed an algorithm and software to calculate autocorrelation functions from real-time photon-counting data using the fast, parallel capabilities of graphical processor units (GPUs). Recent developments in hardware and software have allowed for general purpose computing with inexpensive GPU hardware. These devices are more suited for emulating hardware autocorrelators than traditional CPU-based software applications by emphasizing parallel throughput over sequential speed. Incoming data are binned in a standard multi-tau scheme with configurable points-per-bin size and are mapped into a GPU memory pattern to reduce time-expensive memory access. Applications include dynamic light scattering (DLS) and fluorescence correlation spectroscopy (FCS) experiments. We ran the software on a 64-core graphics pci card in a 3.2 GHz Intel i5 CPU based computer running Linux. FCS measurements were made on Alexa-546 and Texas Red dyes in a standard buffer (PBS). Software correlations were compared to hardware correlator measurements on the same signals. Supported by HHMI and Swarthmore College

Single-Electron Transmetalation via Photoredox/Nickel Dual Catalysis: Unlocking a New Paradigm for sp(3)-sp(2) Cross-Coupling.

PubMed

Tellis, John C; Kelly, Christopher B; Primer, David N; Jouffroy, Matthieu; Patel, Niki R; Molander, Gary A

2016-07-19

The important role of transition metal-catalyzed cross-coupling in expanding the frontiers of accessible chemical territory is unquestionable. Despite empowering chemists with Herculean capabilities in complex molecule construction, contemporary protocols are not without their Achilles' heel: Csp(3)-Csp(2)/sp(3) coupling. The underlying challenge in sp(3) cross-couplings is 2-fold: (i) methods employing conventional, bench-stable precursors are universally reliant on extreme reaction conditions because of the high activation barrier of transmetalation; (ii) circumvention of this barrier invariably relies on use of more reactive precursors, thereby sacrificing functional group tolerance, operational simplicity, and broad applicability. Despite the ubiquity of this problem, the nature of the transmetalation step has remained unchanged from the seminal reports of Negishi, Suzuki, Kumada, and Stille, thus suggesting that the challenges in Csp(3)-Csp(2)/sp(3) coupling result from inherent mechanistic constraints in the traditional cross-coupling paradigm. Rather than submitting to the limitations of this conventional approach, we envisioned that a process rooted in single-electron reactivity could furnish the same key metalated intermediate posited in two-electron transmetalation, while demonstrating entirely complementary reactivity patterns. Inspired by literature reports on the susceptibility of organoboron reagents toward photochemical, single-electron oxidative fragmentation, realization of a conceptually novel open shell transmetalation framework was achieved in the facile coupling of benzylic trifluoroborates with aryl halides via cooperative visible-light activated photoredox and Ni cross-coupling catalysis. Following this seminal study, we disclosed a suite of protocols for the cross-coupling of secondary alkyl, α-alkoxy, α-amino, and α-trifluoromethylbenzyltrifluoroborates. Furthermore, the selective cross-coupling of Csp(3) organoboron moieties in the presence of Csp(2) organoboron motifs was also demonstrated, highlighting the nuances of this approach to transmetalation. Computational modeling of the reaction mechanism uncovered useful details about the intermediates and transition-state structures involved in the nickel catalytic cycle. Most notably, a unique dynamic kinetic resolution process, characterized by radical homolysis/recombination equilibrium of a Ni(III) intermediate, was discovered. This process was ultimately found to be responsible for stereoselectivity in an enantioselective variant of these cross-couplings. Prompted by the intrinsic limitations of organotrifluoroborates, we sought other radical feedstocks and quickly identified alkylbis(catecholato)silicates as viable radical precursors for Ni/photoredox dual catalysis. These hypervalent silicate species have several notable benefits, including more favorable redox potentials that allow extension to primary alkyl systems incorporating unprotected amines as well as compatibility with less expensive Ru-based photocatalysts. Additionally, these reagents exhibit an amenability to alkenyl halide cross-coupling while simultaneously expanding the aryl halide scope. In the process of exploring these reagents, we serendipitously discovered a method to effect thioetherification of aryl halides via a H atom transfer mechanism. This latter discovery emphasizes that this robust cross-coupling paradigm is "blind" to the origins of the radical, opening opportunities for a wealth of new discoveries. Taken together, our studies in the area of photoredox/nickel dual catalysis have validated single-electron transmetalation as a powerful platform for enabling conventionally challenging Csp(3)-Csp(2) cross-couplings. More broadly, these findings represent the power of rational design in catalysis and the strategic use of mechanistic knowledge and manipulation for the development of new synthetic methods.

Is Earth F**ked? Dynamical Futility of Global Environmental Management and Possibilities for Sustainability via Direct Action Activism

NASA Astrophysics Data System (ADS)

wErnEr, B.

2012-12-01

Environmental challenges are dynamically generated within the dominant global culture principally by the mismatch between short-time-scale market and political forces driving resource extraction/use and longer-time-scale accommodations of the Earth system to these changes. Increasing resource demand is leading to the development of two-way, nonlinear interactions between human societies and environmental systems that are becoming global in extent, either through globalized markets and other institutions or through coupling to global environmental systems such as climate. These trends are further intensified by dissipation-reducing technological advances in transactions, communication and transport, which suppress emergence of longer-time-scale economic and political levels of description and facilitate long-distance connections, and by predictive environmental modeling, which strengthens human connections to a short-time-scale virtual Earth, and weakens connections to the longer time scales of the actual Earth. Environmental management seeks to steer fast scale economic and political interests of a coupled human-environmental system towards longer-time-scale consideration of benefits and costs by operating within the confines of the dominant culture using a linear, engineering-type connection to the system. Perhaps as evidenced by widespread inability to meaningfully address such global environmental challenges as climate change and soil degradation, nonlinear connections reduce the ability of managers to operate outside coupled human-environmental systems, decreasing their effectiveness in steering towards sustainable interactions and resulting in managers slaved to short-to-intermediate-term interests. In sum, the dynamics of the global coupled human-environmental system within the dominant culture precludes management for stable, sustainable pathways and promotes instability. Environmental direct action, resistance taken from outside the dominant culture, as in protests, blockades and sabotage by indigenous peoples, workers, anarchists and other activist groups, increases dissipation within the coupled system over fast to intermediate scales and pushes for changes in the dominant culture that favor transition to a stable, sustainable attractor. These dynamical relationships are illustrated and explored using a numerical model that simulates the short-, intermediate- and long-time-scale dynamics of the coupled human-environmental system. At fast scales, economic and political interests exploit environmental resources through a maze of environmental management and resistance, guided by virtual Earth predictions. At intermediate scales, managers become slaved to economic and political interests, which adapt to and repress resistance, and resistance is guided by patterns of environmental destruction. At slow scales, resistance interacts with the cultural context, which co-evolves with the environment. The transition from unstable dynamics to sustainability is sensitively dependent on the level of participation in and repression of resistance. Because of their differing impact inside and outside the dominant culture, virtual Earth predictions can either promote or oppose sustainability. Supported by the National Science Foundation, Geomorphology and Land Use Dynamics Program.

Map LineUps: Effects of spatial structure on graphical inference.

PubMed

Beecham, Roger; Dykes, Jason; Meulemans, Wouter; Slingsby, Aidan; Turkay, Cagatay; Wood, Jo

2017-01-01

Fundamental to the effective use of visualization as an analytic and descriptive tool is the assurance that presenting data visually provides the capability of making inferences from what we see. This paper explores two related approaches to quantifying the confidence we may have in making visual inferences from mapped geospatial data. We adapt Wickham et al.'s 'Visual Line-up' method as a direct analogy with Null Hypothesis Significance Testing (NHST) and propose a new approach for generating more credible spatial null hypotheses. Rather than using as a spatial null hypothesis the unrealistic assumption of complete spatial randomness, we propose spatially autocorrelated simulations as alternative nulls. We conduct a set of crowdsourced experiments (n=361) to determine the just noticeable difference (JND) between pairs of choropleth maps of geographic units controlling for spatial autocorrelation (Moran's I statistic) and geometric configuration (variance in spatial unit area). Results indicate that people's abilities to perceive differences in spatial autocorrelation vary with baseline autocorrelation structure and the geometric configuration of geographic units. These results allow us, for the first time, to construct a visual equivalent of statistical power for geospatial data. Our JND results add to those provided in recent years by Klippel et al. (2011), Harrison et al. (2014) and Kay & Heer (2015) for correlation visualization. Importantly, they provide an empirical basis for an improved construction of visual line-ups for maps and the development of theory to inform geospatial tests of graphical inference.

Study of trabecular bone microstructure using spatial autocorrelation analysis

NASA Astrophysics Data System (ADS)

Wald, Michael J.; Vasilic, Branimir; Saha, Punam K.; Wehrli, Felix W.

2005-04-01

The spatial autocorrelation analysis method represents a powerful, new approach to quantitative characterization of structurally quasi-periodic anisotropic materials such as trabecular bone (TB). The method is applicable to grayscale images and thus does not require any preprocessing, such as segmentation which is difficult to achieve in the limited resolution regime of in vivo imaging. The 3D autocorrelation function (ACF) can be efficiently calculated using the Fourier transform. The resulting trabecular thickness and spacing measurements are robust to the presence of noise and produce values within the expected range as determined by other methods from μCT and μMRI datasets. TB features found from the ACF are shown to correlate well with those determined by the Fuzzy Distance transform (FDT) in the transverse plane, i.e. the plane orthogonal to bone"s major axis. The method is further shown to be applicable to in-vivo μMRI data. Using the ACF, we examine data acquired in a previous study aimed at evaluating the structural implications of male hypogonadism characterized by testosterone deficiency and reduced bone mass. Specifically, we consider the hypothesis that eugonadal and hypogonadal men differ in the anisotropy of their trabecular networks. The analysis indicates a significant difference in trabecular bone thickness and longitudinal spacing between the control group and the testosterone deficient group. We conclude that spatial autocorrelation analysis is able to characterize the 3D structure and anisotropy of trabecular bone and provides new insight into the structural changes associated with osteoporotic trabecular bone loss.

5-Oxyoprolinase: Structure and mechanism of action

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

Li, L.

1988-01-01

5-Oxoprolinase catalyzes the endergonic cleavage of 5-oxo-L-proline to L-glutamate, coupled to the exergonic hydrolysis of ATP to ADP and P{sub i}. In the present studies, the enzyme present in a strain of Pseudomonas putida was found to be composed of two protein components. Component A catalyzes 5-oxo-L-proline-dependent cleavage of ATP without 5-oxyoproline decyclization. Component B is required to couple ATP hydrolysis to the ring-opening of 5-oxoproline. The two components have been purified to apparent homogeneity. When the 5-oxoprolinase reactions were carried out to 90% completion in H{sub 2} {sup 18}O, the residual 5-oxoproline contained {sup 18}O in the amide carbonylmore » group. Glutamate and P{sub i} isolated from the complete reactions conducted in H{sub 2}{sup 18}O were mono- and di-labeled with the isotope. No isotope was incorporated into 5-oxoproline if Component A was used alone. Studies with 5-oxoproline analogs showed that dilabeling of P{sub i} occurred only in coupled or partially coupled reactions. Using 5-({sup 18}O)oxo-L-(5-{sup 13}C)proline, the reactions were further analyzed by {sup 13}C-NMR. 5-Oxoprolinase from rat kidney was used as a comparison in all mechanistic studies, and similar results were obtained. These findings are consistent with the view that the reaction involves enzyme-bound, phosphorylated intermediates, and provided strong evidence for a phosphorylated tetrahedral intermediate, the formation of which is required for the coupling.« less

Autocorrelated residuals in inverse modelling of soil hydrological processes: a reason for concern or something that can safely be ignored?

NASA Astrophysics Data System (ADS)

Scharnagl, Benedikt; Durner, Wolfgang

2013-04-01

Models are inherently imperfect because they simplify processes that are themselves imperfectly known and understood. Moreover, the input variables and parameters needed to run a model are typically subject to various sources of error. As a consequence of these imperfections, model predictions will always deviate from corresponding observations. In most applications in soil hydrology, these deviations are clearly not random but rather show a systematic structure. From a statistical point of view, this systematic mismatch may be a reason for concern because it violates one of the basic assumptions made in inverse parameter estimation: the assumption of independence of the residuals. But what are the consequences of simply ignoring the autocorrelation in the residuals, as it is current practice in soil hydrology? Are the parameter estimates still valid even though the statistical foundation they are based on is partially collapsed? Theory and practical experience from other fields of science have shown that violation of the independence assumption will result in overconfident uncertainty bounds and that in some cases it may lead to significantly different optimal parameter values. In our contribution, we present three soil hydrological case studies, in which the effect of autocorrelated residuals on the estimated parameters was investigated in detail. We explicitly accounted for autocorrelated residuals using a formal likelihood function that incorporates an autoregressive model. The inverse problem was posed in a Bayesian framework, and the posterior probability density function of the parameters was estimated using Markov chain Monte Carlo simulation. In contrast to many other studies in related fields of science, and quite surprisingly, we found that the first-order autoregressive model, often abbreviated as AR(1), did not work well in the soil hydrological setting. We showed that a second-order autoregressive, or AR(2), model performs much better in these applications, leading to parameter and uncertainty estimates that satisfy all the underlying statistical assumptions. For theoretical reasons, these estimates are deemed more reliable than those estimates based on the neglect of autocorrelation in the residuals. In compliance with theory and results reported in the literature, our results showed that parameter uncertainty bounds were substantially wider if autocorrelation in the residuals was explicitly accounted for, and also the optimal parameter vales were slightly different in this case. We argue that the autoregressive model presented here should be used as a matter of routine in inverse modeling of soil hydrological processes.

Advanced intensity-modulation continuous-wave lidar techniques for ASCENDS CO2 column measurements

NASA Astrophysics Data System (ADS)

Campbell, Joel F.; Lin, Bing; Nehrir, Amin R.; Harrison, F. W.; Obland, Michael D.; Meadows, Byron

2015-10-01

Global atmospheric carbon dioxide (CO2) measurements for the NASA Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) space mission are critical for improving our understanding of global CO2 sources and sinks. Advanced Intensity- Modulated Continuous-Wave (IM-CW) lidar techniques are investigated as a means of facilitating CO2 measurements from space to meet the ASCENDS measurement requirements. In recent numerical, laboratory and flight experiments we have successfully used the Binary Phase Shift Keying (BPSK) modulation technique to uniquely discriminate surface lidar returns from intermediate aerosol and cloud contamination. We demonstrate the utility of BPSK to eliminate sidelobes in the range profile as a means of making Integrated Path Differential Absorption (IPDA) column CO2 measurements in the presence of optically thin clouds, thereby eliminating the need to correct for sidelobe bias errors caused by the clouds. Furthermore, high accuracy and precision ranging to the surface as well as to the top of intermediate cloud layers, which is a requirement for the inversion of column CO2 number density measurements to column CO2 mixing ratios, has been demonstrated using new hyperfine interpolation techniques that takes advantage of the periodicity of the modulation waveforms. This approach works well for both BPSK and linear swept-frequency modulation techniques. The BPSK technique under investigation has excellent auto-correlation properties while possessing a finite bandwidth. A comparison of BPSK and linear swept-frequency is also discussed in this paper. These results are extended to include Richardson-Lucy deconvolution techniques to extend the resolution of the lidar beyond that implied by limit of the bandwidth of the modulation, where it is shown useful for making tree canopy measurements.

Advanced IMCW Lidar Techniques for ASCENDS CO2 Column Measurements

NASA Astrophysics Data System (ADS)

Campbell, Joel; lin, bing; nehrir, amin; harrison, fenton; obland, michael

2015-04-01

Global atmospheric carbon dioxide (CO2) measurements for the NASA Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) space mission are critical for improving our understanding of global CO2 sources and sinks. Advanced Intensity-Modulated Continuous-Wave (IM-CW) lidar techniques are investigated as a means of facilitating CO2 measurements from space to meet the ASCENDS measurement requirements. In recent numerical, laboratory and flight experiments we have successfully used the Binary Phase Shift Keying (BPSK) modulation technique to uniquely discriminate surface lidar returns from intermediate aerosol and cloud contamination. We demonstrate the utility of BPSK to eliminate sidelobes in the range profile as a means of making Integrated Path Differential Absorption (IPDA) column CO2 measurements in the presence of optically thin clouds, thereby eliminating the need to correct for sidelobe bias errors caused by the clouds. Furthermore, high accuracy and precision ranging to the surface as well as to the top of intermediate cloud layers, which is a requirement for the inversion of column CO2 number density measurements to column CO2 mixing ratios, has been demonstrated using new hyperfine interpolation techniques that takes advantage of the periodicity of the modulation waveforms. This approach works well for both BPSK and linear swept-frequency modulation techniques. The BPSK technique under investigation has excellent auto-correlation properties while possessing a finite bandwidth. A comparison of BPSK and linear swept-frequency is also discussed in this paper. These results are extended to include Richardson-Lucy deconvolution techniques to extend the resolution of the lidar beyond that implied by limit of the bandwidth of the modulation.

Advanced Intensity-Modulation Continuous-Wave Lidar Techniques for ASCENDS O2 Column Measurements

NASA Technical Reports Server (NTRS)

Campbell, Joel F.; Lin, Bing; Nehrir, Amin R.; Harrison, F. Wallace; Obland, Michael D.; Meadows, Byron

2015-01-01

Global atmospheric carbon dioxide (CO2) measurements for the NASA Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) space mission are critical for improving our understanding of global CO2 sources and sinks. Advanced Intensity- Modulated Continuous-Wave (IM-CW) lidar techniques are investigated as a means of facilitating CO2 measurements from space to meet the ASCENDS measurement requirements. In recent numerical, laboratory and flight experiments we have successfully used the Binary Phase Shift Keying (BPSK) modulation technique to uniquely discriminate surface lidar returns from intermediate aerosol and cloud contamination. We demonstrate the utility of BPSK to eliminate sidelobes in the range profile as a means of making Integrated Path Differential Absorption (IPDA) column CO2 measurements in the presence of optically thin clouds, thereby eliminating the need to correct for sidelobe bias errors caused by the clouds. Furthermore, high accuracy and precision ranging to the surface as well as to the top of intermediate cloud layers, which is a requirement for the inversion of column CO2 number density measurements to column CO2 mixing ratios, has been demonstrated using new hyperfine interpolation techniques that takes advantage of the periodicity of the modulation waveforms. This approach works well for both BPSK and linear swept-frequency modulation techniques. The BPSK technique under investigation has excellent auto-correlation properties while possessing a finite bandwidth. A comparison of BPSK and linear swept-frequency is also discussed in this paper. These results are extended to include Richardson-Lucy deconvolution techniques to extend the resolution of the lidar beyond that implied by limit of the bandwidth of the modulation, where it is shown useful for making tree canopy measurements.

Advanced Intensity-Modulation Continuous-Wave Lidar Techniques for Column CO2 Measurements

NASA Astrophysics Data System (ADS)

Campbell, J. F.; Lin, B.; Nehrir, A. R.; Obland, M. D.; Liu, Z.; Browell, E. V.; Chen, S.; Kooi, S. A.; Fan, T. F.

2015-12-01

Global and regional atmospheric carbon dioxide (CO2) measurements for the NASA Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) space mission and Atmospheric Carbon and Transport (ACT) - America airborne investigation are critical for improving our understanding of global CO2 sources and sinks. Advanced Intensity-Modulated Continuous-Wave (IM-CW) lidar techniques are being investigated as a means of facilitating CO2 measurements from space and airborne platforms to meet the mission science measurement requirements. In recent numerical, laboratory and flight experiments we have successfully used the Binary Phase Shift Keying (BPSK) modulation technique to uniquely discriminate surface lidar returns from intermediate aerosol and cloud returns. We demonstrate the utility of BPSK to eliminate sidelobes in the range profile as a means of making Integrated Path Differential Absorption (IPDA) column CO2 measurements in the presence of intervening optically thin clouds, thereby minimizing bias errors caused by the clouds. Furthermore, high accuracy and precision ranging to the Earth's surface as well as to the top of intermediate cloud layers, which is a requirement for the inversion of column CO2 number density measurements to column CO2 mixing ratios, has been demonstrated using new hyperfine interpolation techniques that takes advantage of the periodicity of the modulation waveforms. This approach works well for both BPSK and linear swept-frequency modulation techniques and provides very high (at sub-meter level) range resolution. The BPSK technique under investigation has excellent auto-correlation properties while possessing a finite bandwidth. A comparison of BPSK and linear swept-frequency is also discussed in this paper. These techniques are used in a new data processing architecture to support the ASCENDS CarbonHawk Experiment Simulator (ACES) and ACT-America programs.

Final Report on Hierarchical Coupled Modeling and Prediction of Regional Climate Change in the Atlantic Sector

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

Saravanan, Ramalingam

2011-10-30

During the course of this project, we have accomplished the following: a) Carried out studies of climate changes in the past using a hierarchy of intermediate coupled models (Chang et al., 2008; Wan et al 2009; Wen et al., 2010a,b) b) Completed the development of a Coupled Regional Climate Model (CRCM; Patricola et al., 2011a,b) c) Carried out studies testing hypotheses testing the origin of systematic errors in the CRCM (Patricola et al., 2011a,b) d) Carried out studies of the impact of air-sea interaction on hurricanes, in the context of barrier layer interactions (Balaguru et al)

Highly efficient coupler for dielectric slot waveguides and hybrid plasmonic waveguides

NASA Astrophysics Data System (ADS)

Yu, Jiyao; Ohtera, Yasuo; Yamada, Hirohito

2018-05-01

A compact, highly efficient optical coupler for dielectric slot waveguides and hybrid plasmonic waveguides based on transition layers (air slot grooves) was investigated. The power-coupling efficiency of 75% for the direct coupling case increased to 90% following the insertion of an intermediate section. By performing time-averaged Poynting vector analysis, we successfully separated the factors of transmission, reflection, and radiation at the coupler interface. We found that the insertion of optimal air grooves into the coupler structure contributed to the improvement of coupling performance. The proposed compact structure is characterized by a high transmission efficiency, low reflection, small length, and broad-band spectrum response.

Prominent mitochondrial DNA recombination intermediates in human heart muscle.

PubMed

Kajander, O A; Karhunen, P J; Holt, I J; Jacobs, H T

2001-11-01

Recombination intermediates containing four-way (Holliday) junctions are generated during DNA repair and replication in many systems, including yeast mitochondrial DNA (mtDNA). In contrast, convincing evidence for recombination in mammalian mtDNA is lacking. We have used two-dimensional agarose-gel electrophoresis to analyse non-linear forms of mtDNA in human heart muscle. Replication intermediates from both the coupled and strand-asynchronous mtDNA replication pathways were detected. An additional class of non-linear molecules, with the electrophoretic properties of four-way junctions, was also prominent. These molecules were insensitive to topoisomerase I or RNase H, but were diminished by branch migration or RuvC treatment. Junctional molecules were detected in all regions of the mitochondrial genome, were found in myocardial DNA from young and old adults, but were present at lower levels in skeletal muscle and placenta. We suggest that they could represent intermediates of mtDNA repair, given their prevalence in the oxyradical-rich environment of heart muscle mitochondria.

Rh(III)-Catalyzed Decarboxylative Coupling of Acrylic Acids with Unsaturated Oxime Esters: Carboxylic Acids Serve as Traceless Activators

PubMed Central

2015-01-01

α,β-Unsaturated carboxylic acids undergo Rh(III)-catalyzed decarboxylative coupling with α,β-unsaturated O-pivaloyl oximes to provide substituted pyridines in good yield. The carboxylic acid, which is removed by decarboxylation, serves as a traceless activating group, giving 5-substituted pyridines with very high levels of regioselectivity. Mechanistic studies rule out a picolinic acid intermediate, and an isolable rhodium complex sheds further light on the reaction mechanism. PMID:24512241

N-Methylamino Pyrimidyl Amides (MAPA): Highly Reactive, Electronically-Activated Amides in Catalytic N-C(O) Cleavage.

PubMed

Meng, Guangrong; Lalancette, Roger; Szostak, Roman; Szostak, Michal

2017-09-01

Despite recent progress in catalytic cross-coupling technologies, the direct activation of N-alkyl-N-aryl amides has been a challenging transformation. Here, we report the first Suzuki cross-coupling of N-methylamino pyrimidyl amides (MAPA) enabled by the controlled n N → π Ar conjugation and the resulting remodeling of the partial double bond character of the amide bond. The new mode of amide activation is suitable for generating acyl-metal intermediates from unactivated primary and secondary amides.

The electromagnetic interchange mode in a partially ionized collisional plasma. [spread F region

NASA Technical Reports Server (NTRS)

Hudson, M. K.; Kennel, C. F.

1974-01-01

A collisional electromagnetic dispersion relation is derived from two-fluid theory for the interchange mode coupled to the Alfven, acoustic, drift and entropy modes in a partially ionized plasma. The fundamental electromagnetic nature of the interchange model is noted; coupling to the intermediate Alfven mode is strongly stabilizing for finite k sub z. Both ion viscous and ion-neutral stabilization are included, and it was found that collisions destroy the ion finite Larmor radius cutoff at short perpendicular wavelengths.

Thermalization after an interaction quench in the Hubbard model.

PubMed

Eckstein, Martin; Kollar, Marcus; Werner, Philipp

2009-07-31

We use nonequilibrium dynamical mean-field theory to study the time evolution of the fermionic Hubbard model after an interaction quench. Both in the weak-coupling and in the strong-coupling regime the system is trapped in quasistationary states on intermediate time scales. These two regimes are separated by a sharp crossover at U(c)dyn=0.8 in units of the bandwidth, where fast thermalization occurs. Our results indicate a dynamical phase transition which should be observable in experiments on trapped fermionic atoms.

Extraction of phase information in daily stock prices

NASA Astrophysics Data System (ADS)

Fujiwara, Yoshi; Maekawa, Satoshi

2000-06-01

It is known that, in an intermediate time-scale such as days, stock market fluctuations possess several statistical properties that are common to different markets. Namely, logarithmic returns of an asset price have (i) truncated Pareto-Lévy distribution, (ii) vanishing linear correlation, (iii) volatility clustering and its power-law autocorrelation. The fact (ii) is a consequence of nonexistence of arbitragers with simple strategies, but this does not mean statistical independence of market fluctuations. Little attention has been paid to temporal structure of higher-order statistics, although it contains some important information on market dynamics. We applied a signal separation technique, called Independent Component Analysis (ICA), to actual data of daily stock prices in Tokyo and New York Stock Exchange (TSE/NYSE). ICA does a linear transformation of lag vectors from time-series to find independent components by a nonlinear algorithm. We obtained a similar impulse response for these dataset. If it were a Martingale process, it can be shown that impulse response should be a delta-function under a few conditions that could be numerically checked and as was verified by surrogate data. This result would provide information on the market dynamics including speculative bubbles and arbitrating processes. .

Underlying dynamics of typical fluctuations of an emerging market price index: The Heston model from minutes to months

NASA Astrophysics Data System (ADS)

Vicente, Renato; de Toledo, Charles M.; Leite, Vitor B. P.; Caticha, Nestor

2006-02-01

We investigate the Heston model with stochastic volatility and exponential tails as a model for the typical price fluctuations of the Brazilian São Paulo Stock Exchange Index (IBOVESPA). Raw prices are first corrected for inflation and a period spanning 15 years characterized by memoryless returns is chosen for the analysis. Model parameters are estimated by observing volatility scaling and correlation properties. We show that the Heston model with at least two time scales for the volatility mean reverting dynamics satisfactorily describes price fluctuations ranging from time scales larger than 20 min to 160 days. At time scales shorter than 20 min we observe autocorrelated returns and power law tails incompatible with the Heston model. Despite major regulatory changes, hyperinflation and currency crises experienced by the Brazilian market in the period studied, the general success of the description provided may be regarded as an evidence for a general underlying dynamics of price fluctuations at intermediate mesoeconomic time scales well approximated by the Heston model. We also notice that the connection between the Heston model and Ehrenfest urn models could be exploited for bringing new insights into the microeconomic market mechanics.

Untangleing the effects of chain rigidity on the structure and dynamics of strongly adsorbed polymer melts

DOE PAGES

Carrillo, Jan-Michael Y.; Cheng, Shiwang; Kumar, Rajeev; ...

2015-06-11

Here, we present a detailed analysis of coarse-grained molecular dynamics simulations of semiflexible polymer melts in contact with a strongly adsorbing substrate. We have characterized the segments in the interfacial layer by counting the number of trains, loops, tails and unadsorbed segments. For more rigid chains, a tail and an adsorbed segment (a train) dominate while loops are more prevalent in more flexible chains. The tails exhibit a non-uniformly stretched conformation akin to the polydispersed pseudobrush envisioned by Guiselin. To probe the dynamics of the segments we computed the layer z-resolved intermediate coherent collective dynamics structure factor, S(q, t, z),more » mean-square displacement of segments, and the 2nd Legendre polynomial of the time-autocorrelation of unit bond vectors, 2[n i(t,z)•n i(0,z)]>. Our results show that segmental dynamics is slower for stiffer chains and there is a strong correlation between the structure and dynamics in the interfacial layer. There is no glassy layer, and the slowing down in dynamics of stiffer chains in the adsorbed region can be attributed to the densification and the more persistent layering of segments.« less

Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations.

PubMed

Lach, Joanna; Goclon, Jakub; Rodziewicz, Pawel

2016-04-05

Sulfur mustard (SM) is one of the most dangerous chemical compounds used against humans, mostly at war conditions but also in terrorist attacks. Even though the sulfur mustard has been synthesized over a hundred years ago, some of its molecular properties are not yet resolved. We investigate the structural flexibility of the SM molecule in the gas phase by Car-Parrinello molecular dynamics simulations. Thorough conformation analysis of 81 different SM configurations using density functional theory is performed to analyze the behavior of the system at finite temperature. The conformational diversity is analyzed with respect to the formation of intramolecular blue-shifting CH⋯S and CH⋯Cl hydrogen bonds. Molecular dynamics simulations indicate that all structural rearrangements between SM local minima are realized either in direct or non-direct way, including the intermediate structure in the last case. We study the lifetime of the SM conformers and perform the population analysis. Additionally, we provide the anharmonic dynamical finite temperature IR spectrum from the Fourier Transform of the dipole moment autocorrelation function to mimic the missing experimental IR spectrum. Copyright © 2015 Elsevier B.V. All rights reserved.

Machine Learning Prediction of the Energy Gap of Graphene Nanoflakes Using Topological Autocorrelation Vectors.

PubMed

Fernandez, Michael; Abreu, Jose I; Shi, Hongqing; Barnard, Amanda S

2016-11-14

The possibility of band gap engineering in graphene opens countless new opportunities for application in nanoelectronics. In this work, the energy gaps of 622 computationally optimized graphene nanoflakes were mapped to topological autocorrelation vectors using machine learning techniques. Machine learning modeling revealed that the most relevant correlations appear at topological distances in the range of 1 to 42 with prediction accuracy higher than 80%. The data-driven model can statistically discriminate between graphene nanoflakes with different energy gaps on the basis of their molecular topology.

Cylindrical electron beam diode

DOEpatents

Bolduc, Paul E.

1976-01-01

A diode discharge device may include a tubular anode concentrically encircled by and spaced from a tubular cathode electrode with ends intermediate the ends of said anode electrode, and a metal conductive housing having a tubular wall disposed around the cathode electrode with end walls connected to the anode electrode. High energy electron current coupling is through an opening in the housing tubular wall to a portion of the cathode electrode intermediate its ends. Suitable utilization means may be within the anode electrode at positions to be irradiated by electrons emitted from the cathode electrode and transmitted through the anode walls.

Glauber exchange amplitudes. [electron scattering from H atoms

NASA Technical Reports Server (NTRS)

Madan, R. N.

1975-01-01

The extrapolation method of Ochkur, valid for intermediate energies (about 50 eV), is applied to the exchange form of the Glauber amplitudes. In the case of elastic scattering of electrons from hydrogen atoms at 54.4 Ev the 'post' and 'prior' forms of the exchange amplitude are equivalent, whereas for the case of inelastic scattering there is a minute discrepancy between the two forms of the amplitude. The results are compared with the close-coupling calculation. The investigation is expected to be useful for optically forbidden exchange-allowed transitions due to electron impact at intermediate energies.

Assaying Oxidative Coupling Activity of CYP450 Enzymes.

PubMed

Agarwal, Vinayak

2018-01-01

Cytochrome P450 (CYP450) enzymes are ubiquitous catalysts in natural product biosynthetic schemes where they catalyze numerous different transformations using radical intermediates. In this protocol, we describe procedures to assay the activity of a marine bacterial CYP450 enzyme Bmp7 which catalyzes the oxidative radical coupling of polyhalogenated aromatic substrates. The broad substrate tolerance of Bmp7, together with rearrangements of the aryl radical intermediates leads to a large number of products to be generated by the enzymatic action of Bmp7. The complexity of the product pool generated by Bmp7 thus presents an analytical challenge for structural elucidation. To address this challenge, we describe mass spectrometry-based procedures to provide structural insights into aryl crosslinked products generated by Bmp7, which can complement subsequent spectroscopic experiments. Using the procedures described here, for the first time, we show that Bmp7 can efficiently accept polychlorinated aryl substrates, in addition to the physiological polybrominated substrates for the biosynthesis of polyhalogenated marine natural products. © 2018 Elsevier Inc. All rights reserved.

Oxidase catalysis via aerobically generated hypervalent iodine intermediates

NASA Astrophysics Data System (ADS)

Maity, Asim; Hyun, Sung-Min; Powers, David C.

2018-02-01

The development of sustainable oxidation chemistry demands strategies to harness O2 as a terminal oxidant. Oxidase catalysis, in which O2 serves as a chemical oxidant without necessitating incorporation of oxygen into reaction products, would allow diverse substrate functionalization chemistry to be coupled to O2 reduction. Direct O2 utilization suffers from intrinsic challenges imposed by the triplet ground state of O2 and the disparate electron inventories of four-electron O2 reduction and two-electron substrate oxidation. Here, we generate hypervalent iodine reagents—a broadly useful class of selective two-electron oxidants—from O2. This is achieved by intercepting reactive intermediates of aldehyde autoxidation to aerobically generate hypervalent iodine reagents for a broad array of substrate oxidation reactions. The use of aryl iodides as mediators of aerobic oxidation underpins an oxidase catalysis platform that couples substrate oxidation directly to O2 reduction. We anticipate that aerobically generated hypervalent iodine reagents will expand the scope of aerobic oxidation chemistry in chemical synthesis.

A spatially explicit approach to the study of socio-demographic inequality in the spatial distribution of trees across Boston neighborhoods.

PubMed

Duncan, Dustin T; Kawachi, Ichiro; Kum, Susan; Aldstadt, Jared; Piras, Gianfranco; Matthews, Stephen A; Arbia, Giuseppe; Castro, Marcia C; White, Kellee; Williams, David R

2014-04-01

The racial/ethnic and income composition of neighborhoods often influences local amenities, including the potential spatial distribution of trees, which are important for population health and community wellbeing, particularly in urban areas. This ecological study used spatial analytical methods to assess the relationship between neighborhood socio-demographic characteristics (i.e. minority racial/ethnic composition and poverty) and tree density at the census tact level in Boston, Massachusetts (US). We examined spatial autocorrelation with the Global Moran's I for all study variables and in the ordinary least squares (OLS) regression residuals as well as computed Spearman correlations non-adjusted and adjusted for spatial autocorrelation between socio-demographic characteristics and tree density. Next, we fit traditional regressions (i.e. OLS regression models) and spatial regressions (i.e. spatial simultaneous autoregressive models), as appropriate. We found significant positive spatial autocorrelation for all neighborhood socio-demographic characteristics (Global Moran's I range from 0.24 to 0.86, all P =0.001), for tree density (Global Moran's I =0.452, P =0.001), and in the OLS regression residuals (Global Moran's I range from 0.32 to 0.38, all P <0.001). Therefore, we fit the spatial simultaneous autoregressive models. There was a negative correlation between neighborhood percent non-Hispanic Black and tree density (r S =-0.19; conventional P -value=0.016; spatially adjusted P -value=0.299) as well as a negative correlation between predominantly non-Hispanic Black (over 60% Black) neighborhoods and tree density (r S =-0.18; conventional P -value=0.019; spatially adjusted P -value=0.180). While the conventional OLS regression model found a marginally significant inverse relationship between Black neighborhoods and tree density, we found no statistically significant relationship between neighborhood socio-demographic composition and tree density in the spatial regression models. Methodologically, our study suggests the need to take into account spatial autocorrelation as findings/conclusions can change when the spatial autocorrelation is ignored. Substantively, our findings suggest no need for policy intervention vis-à-vis trees in Boston, though we hasten to add that replication studies, and more nuanced data on tree quality, age and diversity are needed.

Simulating land-use changes by incorporating spatial autocorrelation and self-organization in CLUE-S modeling: a case study in Zengcheng District, Guangzhou, China

NASA Astrophysics Data System (ADS)

Mei, Zhixiong; Wu, Hao; Li, Shiyun

2018-06-01

The Conversion of Land Use and its Effects at Small regional extent (CLUE-S), which is a widely used model for land-use simulation, utilizes logistic regression to estimate the relationships between land use and its drivers, and thus, predict land-use change probabilities. However, logistic regression disregards possible spatial autocorrelation and self-organization in land-use data. Autologistic regression can depict spatial autocorrelation but cannot address self-organization, while logistic regression by considering only self-organization (NElogistic regression) fails to capture spatial autocorrelation. Therefore, this study developed a regression (NE-autologistic regression) method, which incorporated both spatial autocorrelation and self-organization, to improve CLUE-S. The Zengcheng District of Guangzhou, China was selected as the study area. The land-use data of 2001, 2005, and 2009, as well as 10 typical driving factors, were used to validate the proposed regression method and the improved CLUE-S model. Then, three future land-use scenarios in 2020: the natural growth scenario, ecological protection scenario, and economic development scenario, were simulated using the improved model. Validation results showed that NE-autologistic regression performed better than logistic regression, autologistic regression, and NE-logistic regression in predicting land-use change probabilities. The spatial allocation accuracy and kappa values of NE-autologistic-CLUE-S were higher than those of logistic-CLUE-S, autologistic-CLUE-S, and NE-logistic-CLUE-S for the simulations of two periods, 2001-2009 and 2005-2009, which proved that the improved CLUE-S model achieved the best simulation and was thereby effective to a certain extent. The scenario simulation results indicated that under all three scenarios, traffic land and residential/industrial land would increase, whereas arable land and unused land would decrease during 2009-2020. Apparent differences also existed in the simulated change sizes and locations of each land-use type under different scenarios. The results not only demonstrate the validity of the improved model but also provide a valuable reference for relevant policy-makers.

The geography of recreational open space: influence of neighborhood racial composition and neighborhood poverty.

PubMed

Duncan, Dustin T; Kawachi, Ichiro; White, Kellee; Williams, David R

2013-08-01

The geography of recreational open space might be inequitable in terms of minority neighborhood racial/ethnic composition and neighborhood poverty, perhaps due in part to residential segregation. This study evaluated the association between minority neighborhood racial/ethnic composition, neighborhood poverty, and recreational open space in Boston, Massachusetts (US). Across Boston census tracts, we computed percent non-Hispanic Black, percent Hispanic, and percent families in poverty as well as recreational open space density. We evaluated spatial autocorrelation in study variables and in the ordinary least squares (OLS) regression residuals via the Global Moran's I. We then computed Spearman correlations between the census tract socio-demographic characteristics and recreational open space density, including correlations adjusted for spatial autocorrelation. After this, we computed OLS regressions or spatial regressions as appropriate. Significant positive spatial autocorrelation was found for neighborhood socio-demographic characteristics (all p value = 0.001). We found marginally significant positive spatial autocorrelation in recreational open space (Global Moran's I = 0.082; p value = 0.053). However, we found no spatial autocorrelation in the OLS regression residuals, which indicated that spatial models were not appropriate. There was a negative correlation between census tract percent non-Hispanic Black and recreational open space density (r S = -0.22; conventional p value = 0.005; spatially adjusted p value = 0.019) as well as a negative correlation between predominantly non-Hispanic Black census tracts (>60 % non-Hispanic Black in a census tract) and recreational open space density (r S = -0.23; conventional p value = 0.003; spatially adjusted p value = 0.007). In bivariate and multivariate OLS models, percent non-Hispanic Black in a census tract and predominantly Black census tracts were associated with decreased density of recreational open space (p value < 0.001). Consistent with several previous studies in other geographic locales, we found that Black neighborhoods in Boston were less likely to have recreational open spaces, indicating the need for policy interventions promoting equitable access. Such interventions may contribute to reductions and disparities in obesity.

Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases.

PubMed

Tenti, Lorenzo; Maynau, Daniel; Angeli, Celestino; Calzado, Carmen J

2016-07-21

A new strategy based on orthogonal valence-bond analysis of the wave function combined with intermediate Hamiltonian theory has been applied to the evaluation of the magnetic coupling constants in two AF systems. This approach provides both a quantitative estimate of the J value and a detailed analysis of the main physical mechanisms controlling the coupling, using a combined perturbative + variational scheme. The procedure requires a selection of the dominant excitations to be treated variationally. Two methods have been employed: a brute-force selection, using a logic similar to that of the CIPSI approach, or entanglement measures, which identify the most interacting orbitals in the system. Once a reduced set of excitations (about 300 determinants) is established, the interaction matrix is dressed at the second-order of perturbation by the remaining excitations of the CI space. The diagonalization of the dressed matrix provides J values in good agreement with experimental ones, at a very low-cost. This approach demonstrates the key role of d → d* excitations in the quantitative description of the magnetic coupling, as well as the importance of using an extended active space, including the bridging ligand orbitals, for the binuclear model of the intermediates of multicopper oxidases. The method is a promising tool for dealing with complex systems containing several active centers, as an alternative to both pure variational and DFT approaches.

Highly enantioselective synthesis of γ-, δ-, and ε-chiral 1-alkanols via Zr-catalyzed asymmetric carboalumination of alkenes (ZACA)–Cu- or Pd-catalyzed cross-coupling

PubMed Central

Xu, Shiqing; Oda, Akimichi; Kamada, Hirofumi; Negishi, Ei-ichi

2014-01-01

Despite recent advances of asymmetric synthesis, the preparation of enantiomerically pure (≥99% ee) compounds remains a challenge in modern organic chemistry. We report here a strategy for a highly enantioselective (≥99% ee) and catalytic synthesis of various γ- and more-remotely chiral alcohols from terminal alkenes via Zr-catalyzed asymmetric carboalumination of alkenes (ZACA reaction)–Cu- or Pd-catalyzed cross-coupling. ZACA–in situ oxidation of tert-butyldimethylsilyl (TBS)-protected ω-alkene-1-ols produced both (R)- and (S)-α,ω-dioxyfunctional intermediates (3) in 80–88% ee, which were readily purified to the ≥99% ee level by lipase-catalyzed acetylation through exploitation of their high selectivity factors. These α,ω-dioxyfunctional intermediates serve as versatile synthons for the construction of various chiral compounds. Their subsequent Cu-catalyzed cross-coupling with various alkyl (primary, secondary, tertiary, cyclic) Grignard reagents and Pd-catalyzed cross-coupling with aryl and alkenyl halides proceeded smoothly with essentially complete retention of stereochemical configuration to produce a wide variety of γ-, δ-, and ε-chiral 1-alkanols of ≥99% ee. The MαNP ester analysis has been applied to the determination of the enantiomeric purities of δ- and ε-chiral primary alkanols, which sheds light on the relatively undeveloped area of determination of enantiomeric purity and/or absolute configuration of remotely chiral primary alcohols. PMID:24912191

Advanced Reactors-Intermediate Heat Exchanger (IHX) Coupling: Theoretical Modeling and Experimental Validation

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

Utgikar, Vivek; Sun, Xiaodong; Christensen, Richard

2016-12-29

The overall goal of the research project was to model the behavior of the advanced reactorintermediate heat exchange system and to develop advanced control techniques for off-normal conditions. The specific objectives defined for the project were: 1. To develop the steady-state thermal hydraulic design of the intermediate heat exchanger (IHX); 2. To develop mathematical models to describe the advanced nuclear reactor-IHX-chemical process/power generation coupling during normal and off-normal operations, and to simulate models using multiphysics software; 3. To develop control strategies using genetic algorithm or neural network techniques and couple these techniques with the multiphysics software; 4. To validate themore » models experimentally The project objectives were accomplished by defining and executing four different tasks corresponding to these specific objectives. The first task involved selection of IHX candidates and developing steady state designs for those. The second task involved modeling of the transient and offnormal operation of the reactor-IHX system. The subsequent task dealt with the development of control strategies and involved algorithm development and simulation. The last task involved experimental validation of the thermal hydraulic performances of the two prototype heat exchangers designed and fabricated for the project at steady state and transient conditions to simulate the coupling of the reactor- IHX-process plant system. The experimental work utilized the two test facilities at The Ohio State University (OSU) including one existing High-Temperature Helium Test Facility (HTHF) and the newly developed high-temperature molten salt facility.« less

Split Dirac Supersymmetry: An Ultraviolet Completion of Higgsino Dark Matter

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

Fox, Patrick J.; Kribs, Graham D.; Martin, Adam

2014-10-07

Motivated by the observation that the Higgs quartic coupling runs to zero at an intermediate scale, we propose a new framework for models of split supersymmetry, in which gauginos acquire intermediate scale Dirac masses ofmore » $$\\sim 10^{8-11}$$ GeV. Scalar masses arise from one-loop finite contributions as well as direct gravity-mediated contributions. Like split supersymmetry, one Higgs doublet is fine-tuned to be light. The scale at which the Dirac gauginos are introduced to make the Higgs quartic zero is the same as is necessary for gauge coupling unification. Thus, gauge coupling unification persists (nontrivially, due to adjoint multiplets), though with a somewhat higher unification scale $$\\gtrsim 10^{17}$$ GeV. The $$\\mu$$-term is naturally at the weak scale, and provides an opportunity for experimental verification. We present two manifestations of Split Dirac Supersymmetry. In the "Pure Dirac" model, the lightest Higgsino must decay through R-parity violating couplings, leading to an array of interesting signals in colliders. In the "Hypercharge Impure" model, the bino acquires a Majorana mass that is one-loop suppressed compared with the Dirac gluino and wino. This leads to weak scale Higgsino dark matter whose overall mass scale, as well as the mass splitting between the neutral components, is naturally generated from the same UV dynamics. We outline the challenges to discovering pseudo-Dirac Higgsino dark matter in collider and dark matter detection experiments.« less

Electron-phonon coupling in superconducting β-PdBi{sub 2}

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

Sharma, Ramesh; Dwivedi, Shalini; Sharma, Yamini, E-mail: sharma.yamini62@gmail.com

2015-06-24

We have studied the electronic, transport and vibrational properties of low temperature superconductor β-PdBi{sub 2}. The band manifold clearly demonstrates the 2D-layered structure with multiple gaps. The intersection of bands at E{sub F} in the Γ-P, Γ-N directions gives rise to complicated Fermi surface topology, which contains quite complicated multiple connected sheets, as well as hole and electron-like pockets. From the low temperature specific heat, we have estimated the electron-phonon coupling constant λ{sub el-ph} which has a very high value of 3.66. The vibrational properties clearly illustrates that the strong coupling makes the lattice unstable. The calculated properties confirm thatmore » β-PdBi{sub 2} is an intermediate coupling superconductor.« less

Dangers and uses of cross-correlation in analyzing time series in perception, performance, movement, and neuroscience: The importance of constructing transfer function autoregressive models.

PubMed

Dean, Roger T; Dunsmuir, William T M

2016-06-01

Many articles on perception, performance, psychophysiology, and neuroscience seek to relate pairs of time series through assessments of their cross-correlations. Most such series are individually autocorrelated: they do not comprise independent values. Given this situation, an unfounded reliance is often placed on cross-correlation as an indicator of relationships (e.g., referent vs. response, leading vs. following). Such cross-correlations can indicate spurious relationships, because of autocorrelation. Given these dangers, we here simulated how and why such spurious conclusions can arise, to provide an approach to resolving them. We show that when multiple pairs of series are aggregated in several different ways for a cross-correlation analysis, problems remain. Finally, even a genuine cross-correlation function does not answer key motivating questions, such as whether there are likely causal relationships between the series. Thus, we illustrate how to obtain a transfer function describing such relationships, informed by any genuine cross-correlations. We illustrate the confounds and the meaningful transfer functions by two concrete examples, one each in perception and performance, together with key elements of the R software code needed. The approach involves autocorrelation functions, the establishment of stationarity, prewhitening, the determination of cross-correlation functions, the assessment of Granger causality, and autoregressive model development. Autocorrelation also limits the interpretability of other measures of possible relationships between pairs of time series, such as mutual information. We emphasize that further complexity may be required as the appropriate analysis is pursued fully, and that causal intervention experiments will likely also be needed.

Statistical regularities of Carbon emission trading market: Evidence from European Union allowances

NASA Astrophysics Data System (ADS)

Zheng, Zeyu; Xiao, Rui; Shi, Haibo; Li, Guihong; Zhou, Xiaofeng

2015-05-01

As an emerging financial market, the trading value of carbon emission trading market has definitely increased. In recent years, the carbon emission allowances have already become a way of investment. They are bought and sold not only by carbon emitters but also by investors. In this paper, we analyzed the price fluctuations of the European Union allowances (EUA) futures in European Climate Exchange (ECX) market from 2007 to 2011. The symmetric and power-law probability density function of return time series was displayed. We found that there are only short-range correlations in price changes (return), while long-range correlations in the absolute of price changes (volatility). Further, detrended fluctuation analysis (DFA) approach was applied with focus on long-range autocorrelations and Hurst exponent. We observed long-range power-law autocorrelations in the volatility that quantify risk, and found that they decay much more slowly than the autocorrelation of return time series. Our analysis also showed that the significant cross correlations exist between return time series of EUA and many other returns. These cross correlations exist in a wide range of fields, including stock markets, energy concerned commodities futures, and financial futures. The significant cross-correlations between energy concerned futures and EUA indicate the physical relationship between carbon emission and energy production process. Additionally, the cross-correlations between financial futures and EUA indicate that the speculation behavior may become an important factor that can affect the price of EUA. Finally we modeled the long-range volatility time series of EUA with a particular version of the GARCH process, and the result also suggests long-range volatility autocorrelations.

Effect of site level environmental variables, spatial autocorrelation and sampling intensity on arthropod communities in an ancient temperate lowland woodland area.

PubMed

Horak, Jakub

2013-01-01

The interaction of arthropods with the environment and the management of their populations is a focus of the ecological agenda. Spatial autocorrelation and under-sampling may generate bias and, when they are ignored, it is hard to determine if results can in any way be trusted. Arthropod communities were studied during two seasons and using two methods: window and panel traps, in an area of ancient temperate lowland woodland of Zebracka (Czech Republic). The composition of arthropod communities was studied focusing on four site level variables (canopy openness, diameter in the breast height and height of tree, and water distance) and finally analysed using two approaches: with and without effects of spatial autocorrelation. I found that the proportion of variance explained by space cannot be ignored (≈20% in both years). Potential bias in analyses of the response of arthropods to site level variables without including spatial co-variables is well illustrated by redundancy analyses. Inclusion of space led to more accurate results, as water distance and tree diameter were significant, showing approximately the same ratio of explained variance and direction in both seasons. Results without spatial co-variables were much more disordered and were difficult to explain. This study showed that neglecting the effects of spatial autocorrelation could lead to wrong conclusions in site level studies and, furthermore, that inclusion of space may lead to more accurate and unambiguous outcomes. Rarefactions showed that lower sampling intensity, when appropriately designed, can produce sufficient results without exploitation of the environment.

Distributions of Autocorrelated First-Order Kinetic Outcomes: Illness Severity

PubMed Central

Englehardt, James D.

2015-01-01

Many complex systems produce outcomes having recurring, power law-like distributions over wide ranges. However, the form necessarily breaks down at extremes, whereas the Weibull distribution has been demonstrated over the full observed range. Here the Weibull distribution is derived as the asymptotic distribution of generalized first-order kinetic processes, with convergence driven by autocorrelation, and entropy maximization subject to finite positive mean, of the incremental compounding rates. Process increments represent multiplicative causes. In particular, illness severities are modeled as such, occurring in proportion to products of, e.g., chronic toxicant fractions passed by organs along a pathway, or rates of interacting oncogenic mutations. The Weibull form is also argued theoretically and by simulation to be robust to the onset of saturation kinetics. The Weibull exponential parameter is shown to indicate the number and widths of the first-order compounding increments, the extent of rate autocorrelation, and the degree to which process increments are distributed exponential. In contrast with the Gaussian result in linear independent systems, the form is driven not by independence and multiplicity of process increments, but by increment autocorrelation and entropy. In some physical systems the form may be attracting, due to multiplicative evolution of outcome magnitudes towards extreme values potentially much larger and smaller than control mechanisms can contain. The Weibull distribution is demonstrated in preference to the lognormal and Pareto I for illness severities versus (a) toxicokinetic models, (b) biologically-based network models, (c) scholastic and psychological test score data for children with prenatal mercury exposure, and (d) time-to-tumor data of the ED01 study. PMID:26061263

Disentangling the effects of forage, social rank, and risk on movement autocorrelation of elephants using Fourier and wavelet analyses

PubMed Central

Wittemyer, George; Polansky, Leo; Douglas-Hamilton, Iain; Getz, Wayne M.

2008-01-01

The internal state of an individual—as it relates to thirst, hunger, fear, or reproductive drive—can be inferred by referencing points on its movement path to external environmental and sociological variables. Using time-series approaches to characterize autocorrelative properties of step-length movements collated every 3 h for seven free-ranging African elephants, we examined the influence of social rank, predation risk, and seasonal variation in resource abundance on periodic properties of movement. The frequency domain methods of Fourier and wavelet analyses provide compact summaries of temporal autocorrelation and show both strong diurnal and seasonal based periodicities in the step-length time series. This autocorrelation is weaker during the wet season, indicating random movements are more common when ecological conditions are good. Periodograms of socially dominant individuals are consistent across seasons, whereas subordinate individuals show distinct differences diverging from that of dominants during the dry season. We link temporally localized statistical properties of movement to landscape features and find that diurnal movement correlation is more common within protected wildlife areas, and multiday movement correlations found among lower ranked individuals are typically outside of protected areas where predation risks are greatest. A frequency-related spatial analysis of movement-step lengths reveal that rest cycles related to the spatial distribution of critical resources (i.e., forage and water) are responsible for creating the observed patterns. Our approach generates unique information regarding the spatial-temporal interplay between environmental and individual characteristics, providing an original approach for understanding the movement ecology of individual animals and the spatial organization of animal populations. PMID:19060207

Advanced Sine Wave Modulation of Continuous Wave Laser System for Atmospheric CO2 Differential Absorption Measurements

NASA Technical Reports Server (NTRS)

Campbell, Joel F.; Lin, Bing; Nehrir, Amin R.

2014-01-01

NASA Langley Research Center in collaboration with ITT Exelis have been experimenting with Continuous Wave (CW) laser absorption spectrometer (LAS) as a means of performing atmospheric CO2 column measurements from space to support the Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) mission.Because range resolving Intensity Modulated (IM) CW lidar techniques presented here rely on matched filter correlations, autocorrelation properties without side lobes or other artifacts are highly desirable since the autocorrelation function is critical for the measurements of lidar return powers, laser path lengths, and CO2 column amounts. In this paper modulation techniques are investigated that improve autocorrelation properties. The modulation techniques investigated in this paper include sine waves modulated by maximum length (ML) sequences in various hardware configurations. A CW lidar system using sine waves modulated by ML pseudo random noise codes is described, which uses a time shifting approach to separate channels and make multiple, simultaneous online/offline differential absorption measurements. Unlike the pure ML sequence, this technique is useful in hardware that is band pass filtered as the IM sine wave carrier shifts the main power band. Both amplitude and Phase Shift Keying (PSK) modulated IM carriers are investigated that exibit perfect autocorrelation properties down to one cycle per code bit. In addition, a method is presented to bandwidth limit the ML sequence based on a Gaussian filter implemented in terms of Jacobi theta functions that does not seriously degrade the resolution or introduce side lobes as a means of reducing aliasing and IM carrier bandwidth.

Fine-scale natal homing and localized movement as shaped by sex and spawning habitat in chinook salmon

USGS Publications Warehouse

Neville, Helen; Isaak, Daniel; Dunham, J.B.; Thurow, Russel; Rieman, B.

2006-01-01

Natal homing is a hallmark of the life history of salmonid fishes, but the spatial scale of homing within local, naturally reproducing salmon populations is still poorly understood. Accurate homing (paired with restricted movement) should lead to the existence of fine-scale genetic structuring due to the spatial clustering of related individuals on spawning grounds. Thus, we explored the spatial resolution of natal homing using genetic associations among individual Chinook salmon (Oncorhynchus tshawytscha) in an interconnected stream network. We also investigated the relationship between genetic patterns and two factors hypothesized to influence natal homing and localized movements at finer scales in this species, localized patterns in the distribution of spawning gravels and sex. Spatial autocorrelation analyses showed that spawning locations in both sub-basins of our study site were spatially clumped, but the upper sub-basin generally had a larger spatial extent and continuity of redd locations than the lower sub-basin, where the distribution of redds and associated habitat conditions were more patchy. Male genotypes were not autocorrelated at any spatial scale in either sub-basin. Female genotypes showed significant spatial autocorrelation and genetic patterns for females varied in the direction predicted between the two sub-basins, with much stronger autocorrelation in the sub-basin with less continuity in spawning gravels. The patterns observed here support predictions about differential constraints and breeding tactics between the two sexes and the potential for fine-scale habitat structure to influence the precision of natal homing and localized movements of individual Chinook salmon on their breeding grounds.

Retrieval of P wave Basin Response from Autocorrelation of Seismic Noise-Jakarta, Indonesia

NASA Astrophysics Data System (ADS)

Saygin, E.; Cummins, P. R.; Lumley, D. E.

2016-12-01

Indonesia's capital city, Jakarta, is home to a very large (over 10 million), vulnerable population and is proximate to known active faults, as well as to the subduction of Australian plate, which has a megathrust at abut 300 km distance, as well as intraslab seismicity extending to directly beneath the city. It is also located in a basin filled with a thick layer of unconsolidated and poorly consolidated sediment, which increases the seismic hazard the city is facing. Therefore, the information on the seismic velocity structure of the basin is crucial for increasing our knowledge of the seismic risk. We undertook a passive deployment of broadband seismographs throughout the city over a 3-month interval in 2013-2014, recording ambient seismic noise at over 90 sites for intervals of 1 month or more. Here we consider autocorrelations of the vertical component of the continuously recorded seismic wavefield across this dense network to image the shallow P wave velocity structure of Jakarta, Indonesia. Unlike the surface wave Green's functions used in ambient noise tomography, the vertical-component autocorrelograms are dominated by body wave energy that is potentially sensitive to sharp velocity contrasts, which makes them useful in seismic imaging. Results show autocorrelograms at different seismic stations with travel time variations that largely reflect changes in sediment thickness across the basin. We also confirm the validity our interpretation of the observed autocorrelation waveforms by conducting 2D finite difference full waveform numerical modeling for randomly distributed seismic sources to retrieve the reflection response through autocorrelation.

Spin-correlated doublet pairs as intermediate states in charge separation processes

NASA Astrophysics Data System (ADS)

Kraffert, Felix; Behrends, Jan

2017-10-01

Spin-correlated charge-carrier pairs play a crucial role as intermediate states in charge separation both in natural photosynthesis as well as in solar cells. Using transient electron paramagnetic resonance (trEPR) spectroscopy in combination with spectral simulations, we study spin-correlated polaron pairs in polymer:fullerene blends as organic solar cells materials. The semi-analytical simulations presented here are based on the well-established theoretical description of spin-correlated radical pairs in biological systems, however, explicitly considering the disordered nature of polymer:fullerene blends. The large degree of disorder leads to the fact that many different relative orientations between both polarons forming the spin-correlated pairs have to be taken into account. This has important implications for the spectra, which differ significantly from those of spin-correlated radical pairs with a fixed relative orientation. We systematically study the influence of exchange and dipolar couplings on the trEPR spectra and compare the simulation results to measured X- and Q-band trEPR spectra. Our results demonstrate that assuming dipolar couplings alone does not allow us to reproduce the experimental spectra. Due to the rather delocalised nature of polarons in conjugated organic semiconductors, a significant isotropic exchange coupling needs to be included to achieve good agreement between experiments and simulations.

Nickel-catalyzed cross-coupling of photoredox-generated radicals: uncovering a general manifold for stereoconvergence in nickel-catalyzed cross-couplings.

PubMed

Gutierrez, Osvaldo; Tellis, John C; Primer, David N; Molander, Gary A; Kozlowski, Marisa C

2015-04-22

The cross-coupling of sp(3)-hybridized organoboron reagents via photoredox/nickel dual catalysis represents a new paradigm of reactivity for engaging alkylmetallic reagents in transition-metal-catalyzed processes. Reported here is an investigation into the mechanistic details of this important transformation using density functional theory. Calculations bring to light a new reaction pathway involving an alkylnickel(I) complex generated by addition of an alkyl radical to Ni(0) that is likely to operate simultaneously with the previously proposed mechanism. Analysis of the enantioselective variant of the transformation reveals an unexpected manifold for stereoinduction involving dynamic kinetic resolution (DKR) of a Ni(III) intermediate wherein the stereodetermining step is reductive elimination. Furthermore, calculations suggest that the DKR-based stereoinduction manifold may be responsible for stereoselectivity observed in numerous other stereoconvergent Ni-catalyzed cross-couplings and reductive couplings.

Energy normalization of TV viewed optical correlation (automated correlation plane analyzer for an optical processor)

NASA Technical Reports Server (NTRS)

Grumet, A.

1981-01-01

An automatic correlation plane processor that can rapidly acquire, identify, and locate the autocorrelation outputs of a bank of multiple optical matched filters is described. The read-only memory (ROM) stored digital silhouette of each image associated with each matched filter allows TV video to be used to collect image energy to provide accurate normalization of autocorrelations. The resulting normalized autocorrelations are independent of the illumination of the matched input. Deviation from unity of a normalized correlation can be used as a confidence measure of correct image identification. Analog preprocessing circuits permit digital conversion and random access memory (RAM) storage of those video signals with the correct amplitude, pulse width, rising slope, and falling slope. TV synchronized addressing of 3 RAMs permits on-line storage of: (1) the maximum unnormalized amplitude, (2) the image x location, and (3) the image y location of the output of each of up to 99 matched filters. A fourth RAM stores all normalized correlations. A normalization approach, normalization for cross correlations, a system's description with block diagrams, and system's applications are discussed.

Spatial Autocorrelation Approaches to Testing Residuals from Least Squares Regression.

PubMed

Chen, Yanguang

2016-01-01

In geo-statistics, the Durbin-Watson test is frequently employed to detect the presence of residual serial correlation from least squares regression analyses. However, the Durbin-Watson statistic is only suitable for ordered time or spatial series. If the variables comprise cross-sectional data coming from spatial random sampling, the test will be ineffectual because the value of Durbin-Watson's statistic depends on the sequence of data points. This paper develops two new statistics for testing serial correlation of residuals from least squares regression based on spatial samples. By analogy with the new form of Moran's index, an autocorrelation coefficient is defined with a standardized residual vector and a normalized spatial weight matrix. Then by analogy with the Durbin-Watson statistic, two types of new serial correlation indices are constructed. As a case study, the two newly presented statistics are applied to a spatial sample of 29 China's regions. These results show that the new spatial autocorrelation models can be used to test the serial correlation of residuals from regression analysis. In practice, the new statistics can make up for the deficiencies of the Durbin-Watson test.

MIXREG: a computer program for mixed-effects regression analysis with autocorrelated errors.

PubMed

Hedeker, D; Gibbons, R D

1996-05-01

MIXREG is a program that provides estimates for a mixed-effects regression model (MRM) for normally-distributed response data including autocorrelated errors. This model can be used for analysis of unbalanced longitudinal data, where individuals may be measured at a different number of timepoints, or even at different timepoints. Autocorrelated errors of a general form or following an AR(1), MA(1), or ARMA(1,1) form are allowable. This model can also be used for analysis of clustered data, where the mixed-effects model assumes data within clusters are dependent. The degree of dependency is estimated jointly with estimates of the usual model parameters, thus adjusting for clustering. MIXREG uses maximum marginal likelihood estimation, utilizing both the EM algorithm and a Fisher-scoring solution. For the scoring solution, the covariance matrix of the random effects is expressed in its Gaussian decomposition, and the diagonal matrix reparameterized using the exponential transformation. Estimation of the individual random effects is accomplished using an empirical Bayes approach. Examples illustrating usage and features of MIXREG are provided.

Spatial Analysis of China Province-level Perinatal Mortality

PubMed Central

XIANG, Kun; SONG, Deyong

2016-01-01

Background: Using spatial analysis tools to determine the spatial patterns of China province-level perinatal mortality and using spatial econometric model to examine the impacts of health care resources and different socio-economic factors on perinatal mortality. Methods: The Global Moran’s I index is used to examine whether the spatial autocorrelation exists in selected regions and Moran’s I scatter plot to examine the spatial clustering among regions. Spatial econometric models are used to investigate the spatial relationships between perinatal mortality and contributing factors. Results: The overall Moran’s I index indicates that perinatal mortality displays positive spatial autocorrelation. Moran’s I scatter plot analysis implies that there is a significant clustering of mortality in both high-rate regions and low-rate regions. The spatial econometric models analyses confirm the existence of a direct link between perinatal mortality and health care resources, socio-economic factors. Conclusions: Since a positive spatial autocorrelation has been detected in China province-level perinatal mortality, the upgrading of regional economic development and medical service level will affect the mortality not only in region itself but also its adjacent regions. PMID:27398334

Geomagnetic storm under laboratory conditions: randomized experiment

NASA Astrophysics Data System (ADS)

Gurfinkel, Yu I.; Vasin, A. L.; Pishchalnikov, R. Yu; Sarimov, R. M.; Sasonko, M. L.; Matveeva, T. A.

2017-10-01

The influence of the previously recorded geomagnetic storm (GS) on human cardiovascular system and microcirculation has been studied under laboratory conditions. Healthy volunteers in lying position were exposed under two artificially created conditions: quiet (Q) and storm (S). The Q regime playbacks a noise-free magnetic field (MF) which is closed to the natural geomagnetic conditions on Moscow's latitude. The S regime playbacks the initially recorded 6-h geomagnetic storm which is repeated four times sequentially. The cardiovascular response to the GS impact was assessed by measuring capillary blood velocity (CBV) and blood pressure (BP) and by the analysis of the 24-h ECG recording. A storm-to-quiet ratio for the cardio intervals (CI) and the heart rate variability (HRV) was introduced in order to reveal the average over group significant differences of HRV. An individual sensitivity to the GS was estimated using the autocorrelation function analysis of the high-frequency (HF) part of the CI spectrum. The autocorrelation analysis allowed for detection a group of subjects of study which autocorrelation functions (ACF) react differently in the Q and S regimes of exposure.

Spatial autocorrelation among automated geocoding errors and its effects on testing for disease clustering

PubMed Central

Li, Jie; Fang, Xiangming

2010-01-01

Automated geocoding of patient addresses is an important data assimilation component of many spatial epidemiologic studies. Inevitably, the geocoding process results in positional errors. Positional errors incurred by automated geocoding tend to reduce the power of tests for disease clustering and otherwise affect spatial analytic methods. However, there are reasons to believe that the errors may often be positively spatially correlated and that this may mitigate their deleterious effects on spatial analyses. In this article, we demonstrate explicitly that the positional errors associated with automated geocoding of a dataset of more than 6000 addresses in Carroll County, Iowa are spatially autocorrelated. Furthermore, through two simulation studies of disease processes, including one in which the disease process is overlain upon the Carroll County addresses, we show that spatial autocorrelation among geocoding errors maintains the power of two tests for disease clustering at a level higher than that which would occur if the errors were independent. Implications of these results for cluster detection, privacy protection, and measurement-error modeling of geographic health data are discussed. PMID:20087879

Geomagnetic storm under laboratory conditions: randomized experiment.

PubMed

Gurfinkel, Yu I; Vasin, A L; Pishchalnikov, R Yu; Sarimov, R M; Sasonko, M L; Matveeva, T A

2018-04-01

The influence of the previously recorded geomagnetic storm (GS) on human cardiovascular system and microcirculation has been studied under laboratory conditions. Healthy volunteers in lying position were exposed under two artificially created conditions: quiet (Q) and storm (S). The Q regime playbacks a noise-free magnetic field (MF) which is closed to the natural geomagnetic conditions on Moscow's latitude. The S regime playbacks the initially recorded 6-h geomagnetic storm which is repeated four times sequentially. The cardiovascular response to the GS impact was assessed by measuring capillary blood velocity (CBV) and blood pressure (BP) and by the analysis of the 24-h ECG recording. A storm-to-quiet ratio for the cardio intervals (CI) and the heart rate variability (HRV) was introduced in order to reveal the average over group significant differences of HRV. An individual sensitivity to the GS was estimated using the autocorrelation function analysis of the high-frequency (HF) part of the CI spectrum. The autocorrelation analysis allowed for detection a group of subjects of study which autocorrelation functions (ACF) react differently in the Q and S regimes of exposure.

Comparison of Kasai Autocorrelation and Maximum Likelihood Estimators for Doppler Optical Coherence Tomography

PubMed Central

Chan, Aaron C.; Srinivasan, Vivek J.

2013-01-01

In optical coherence tomography (OCT) and ultrasound, unbiased Doppler frequency estimators with low variance are desirable for blood velocity estimation. Hardware improvements in OCT mean that ever higher acquisition rates are possible, which should also, in principle, improve estimation performance. Paradoxically, however, the widely used Kasai autocorrelation estimator’s performance worsens with increasing acquisition rate. We propose that parametric estimators based on accurate models of noise statistics can offer better performance. We derive a maximum likelihood estimator (MLE) based on a simple additive white Gaussian noise model, and show that it can outperform the Kasai autocorrelation estimator. In addition, we also derive the Cramer Rao lower bound (CRLB), and show that the variance of the MLE approaches the CRLB for moderate data lengths and noise levels. We note that the MLE performance improves with longer acquisition time, and remains constant or improves with higher acquisition rates. These qualities may make it a preferred technique as OCT imaging speed continues to improve. Finally, our work motivates the development of more general parametric estimators based on statistical models of decorrelation noise. PMID:23446044

A Comparison of Weights Matrices on Computation of Dengue Spatial Autocorrelation

NASA Astrophysics Data System (ADS)

Suryowati, K.; Bekti, R. D.; Faradila, A.

2018-04-01

Spatial autocorrelation is one of spatial analysis to identify patterns of relationship or correlation between locations. This method is very important to get information on the dispersal patterns characteristic of a region and linkages between locations. In this study, it applied on the incidence of Dengue Hemorrhagic Fever (DHF) in 17 sub districts in Sleman, Daerah Istimewa Yogyakarta Province. The link among location indicated by a spatial weight matrix. It describe the structure of neighbouring and reflects the spatial influence. According to the spatial data, type of weighting matrix can be divided into two types: point type (distance) and the neighbourhood area (contiguity). Selection weighting function is one determinant of the results of the spatial analysis. This study use queen contiguity based on first order neighbour weights, queen contiguity based on second order neighbour weights, and inverse distance weights. Queen contiguity first order and inverse distance weights shows that there is the significance spatial autocorrelation in DHF, but not by queen contiguity second order. Queen contiguity first and second order compute 68 and 86 neighbour list

Autocorrelation-based time synchronous averaging for condition monitoring of planetary gearboxes in wind turbines

NASA Astrophysics Data System (ADS)

Ha, Jong M.; Youn, Byeng D.; Oh, Hyunseok; Han, Bongtae; Jung, Yoongho; Park, Jungho

2016-03-01

We propose autocorrelation-based time synchronous averaging (ATSA) to cope with the challenges associated with the current practice of time synchronous averaging (TSA) for planet gears in planetary gearboxes of wind turbine (WT). An autocorrelation function that represents physical interactions between the ring, sun, and planet gears in the gearbox is utilized to define the optimal shape and range of the window function for TSA using actual kinetic responses. The proposed ATSA offers two distinctive features: (1) data-efficient TSA processing and (2) prevention of signal distortion during the TSA process. It is thus expected that an order analysis with the ATSA signals significantly improves the efficiency and accuracy in fault diagnostics of planet gears in planetary gearboxes. Two case studies are presented to demonstrate the effectiveness of the proposed method: an analytical signal from a simulation and a signal measured from a 2 kW WT testbed. It can be concluded from the results that the proposed method outperforms conventional TSA methods in condition monitoring of the planetary gearbox when the amount of available stationary data is limited.

Spatial design and strength of spatial signal: Effects on covariance estimation

USGS Publications Warehouse

Irvine, Kathryn M.; Gitelman, Alix I.; Hoeting, Jennifer A.

2007-01-01

In a spatial regression context, scientists are often interested in a physical interpretation of components of the parametric covariance function. For example, spatial covariance parameter estimates in ecological settings have been interpreted to describe spatial heterogeneity or “patchiness” in a landscape that cannot be explained by measured covariates. In this article, we investigate the influence of the strength of spatial dependence on maximum likelihood (ML) and restricted maximum likelihood (REML) estimates of covariance parameters in an exponential-with-nugget model, and we also examine these influences under different sampling designs—specifically, lattice designs and more realistic random and cluster designs—at differing intensities of sampling (n=144 and 361). We find that neither ML nor REML estimates perform well when the range parameter and/or the nugget-to-sill ratio is large—ML tends to underestimate the autocorrelation function and REML produces highly variable estimates of the autocorrelation function. The best estimates of both the covariance parameters and the autocorrelation function come under the cluster sampling design and large sample sizes. As a motivating example, we consider a spatial model for stream sulfate concentration.

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

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

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

Intermediate couplings: NMR at the solids-liquids interface

NASA Astrophysics Data System (ADS)

Spence, Megan

2006-03-01

Anisotropic interactions like dipolar couplings and chemical shift anisotropy have long offered solid-state NMR spectroscopists valuable structural information. Recently, solution-state NMR structural studies have begun to exploit residual dipolar couplings of biological molecules in weakly anisotropic solutions. These residual couplings are about 0.1% of the coupling magnitudes observed in the solid state, allowing simple, high-resolution NMR spectra to be retained. In this work, we examine the membrane-associated opioid, leucine enkephalin (lenk), in which the ordering is ten times larger than that for residual dipolar coupling experiments, requiring a combination of solution-state and solid-state NMR techniques. We adapted conventional solid-state NMR techniques like adiabatic cross- polarization and REDOR for use with such a system, and measured small amide bond dipolar couplings in order to determine the orientation of the amide bonds (and therefore the peptide) with respect to the membrane surface. However, the couplings measured indicate large structural rearrangements on the surface and contradict the published structures obtained by NOESY constraints, a reminder that such methods are of limited use in the presence of large-scale dynamics.

Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and FLEX results [Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and RPA+FLEX results

DOE PAGES

Nocera, Alberto; Wang, Yan; Patel, Niravkumar D.; ...

2018-05-31

Here, we study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (FLEX). Our calculations reveal that FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gappedmore » spin excitations at large momentum transfer that remain gapless within the FLEX approximation. For the charge response, FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard U values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.« less

Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and FLEX results [Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and RPA+FLEX results

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

Nocera, Alberto; Wang, Yan; Patel, Niravkumar D.

Here, we study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (FLEX). Our calculations reveal that FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gappedmore » spin excitations at large momentum transfer that remain gapless within the FLEX approximation. For the charge response, FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard U values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.« less

On the stereochemical course of palladium-catalyzed cross-coupling of allylic silanolate salts with aromatic bromides.

PubMed

Denmark, Scott E; Werner, Nathan S

2010-03-17

The stereochemical course of palladium-catalyzed cross-coupling reactions of an enantioenriched, alpha-substituted, allylic silanolate salt with aromatic bromides has been investigated. The allylic silanolate salt was prepared in high geometrical (Z/E, 94:6) and high enantiomeric (94:6 er) purity by a copper-catalyzed S(N)2' reaction of a resolved allylic carbamate. Eight different aromatic bromides underwent cross-coupling with excellent constitutional site-selectivity and excellent stereospecificity. Stereochemical correlation established that the transmetalation event proceeds through a syn S(E)' mechanism which is interpreted in terms of an intramolecular delivery of the arylpalladium electrophile through a key intermediate that contains a discrete Si-O-Pd linkage.

Crossover from BCS to Bose superconductivity: A functional integral approach

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

Randeria, M.; Sa de Melo, C.A.R.; Engelbrecht, J.R.

1993-04-01

We use a functional integral formulation to study the crossover from cooperative Cooper pairing to the formation and condensation of tightly bound pairs in a 3D continuum model of fermions with attractive interactions. The inadequacy of a saddle point approximation with increasing coupling is pointed out, and the importance of temporal (quantum) fluctuations for normal state properties at intermediate and strong coupling is emphasized. In addition to recovering the Nozieres-Schmitt-Pink interpolation scheme for T{sub c}, and the Leggett variational results for T = 0, we also present results for evolution of the time-dependent Ginzburg-Landau equation and collective mode spectrum asmore » a function of the coupling.« less

Synchronization of three electrochemical oscillators: From local to global coupling

NASA Astrophysics Data System (ADS)

Liu, Yifan; Sebek, Michael; Mori, Fumito; Kiss, István Z.

2018-04-01

We investigate the formation of synchronization patterns in an oscillatory nickel electrodissolution system in a network obtained by superimposing local and global coupling with three electrodes. We explored the behavior through numerical simulations using kinetic ordinary differential equations, Kuramoto type phase models, and experiments, in which the local to global coupling could be tuned by cross resistances between the three nickel wires. At intermediate coupling strength with predominant global coupling, two of the three oscillators, whose natural frequencies are closer, can synchronize. By adding even a relatively small amount of local coupling (about 9%-25%), a spatially organized partially synchronized state can occur where one of the two synchronized elements is in the center. A formula was derived for predicting the critical coupling strength at which full synchronization will occur independent of the permutation of the natural frequencies of the oscillators over the network. The formula correctly predicts the variation of the critical coupling strength as a function of the global coupling fraction, e.g., with local coupling the critical coupling strength is about twice than that required with global coupling. The results show the importance of the topology of the network on the synchronization properties in a simple three-oscillator setup and could provide guidelines for decrypting coupling topology from identification of synchronization patterns.

An improved portmanteau test for autocorrelated errors in interrupted time-series regression models.

PubMed

Huitema, Bradley E; McKean, Joseph W

2007-08-01

A new portmanteau test for autocorrelation among the errors of interrupted time-series regression models is proposed. Simulation results demonstrate that the inferential properties of the proposed Q(H-M) test statistic are considerably more satisfactory than those of the well known Ljung-Box test and moderately better than those of the Box-Pierce test. These conclusions generally hold for a wide variety of autoregressive (AR), moving averages (MA), and ARMA error processes that are associated with time-series regression models of the form described in Huitema and McKean (2000a, 2000b).

Monte Carlo errors with less errors

NASA Astrophysics Data System (ADS)

Wolff, Ulli; Alpha Collaboration

2004-01-01

We explain in detail how to estimate mean values and assess statistical errors for arbitrary functions of elementary observables in Monte Carlo simulations. The method is to estimate and sum the relevant autocorrelation functions, which is argued to produce more certain error estimates than binning techniques and hence to help toward a better exploitation of expensive simulations. An effective integrated autocorrelation time is computed which is suitable to benchmark efficiencies of simulation algorithms with regard to specific observables of interest. A Matlab code is offered for download that implements the method. It can also combine independent runs (replica) allowing to judge their consistency.

Forecasting coconut production in the Philippines with ARIMA model

NASA Astrophysics Data System (ADS)

Lim, Cristina Teresa

2015-02-01

The study aimed to depict the situation of the coconut industry in the Philippines for the future years applying Autoregressive Integrated Moving Average (ARIMA) method. Data on coconut production, one of the major industrial crops of the country, for the period of 1990 to 2012 were analyzed using time-series methods. Autocorrelation (ACF) and partial autocorrelation functions (PACF) were calculated for the data. Appropriate Box-Jenkins autoregressive moving average model was fitted. Validity of the model was tested using standard statistical techniques. The forecasting power of autoregressive moving average (ARMA) model was used to forecast coconut production for the eight leading years.

Synthesis of the carbocyclic core of the cornexistins by ring-closing metathesis.

PubMed

Clark, J Stephen; Marlin, Frederic; Nay, Bastien; Wilson, Claire

2003-01-09

An advanced intermediate in the synthesis of the phytotoxins cornexistin and hydroxycornexistin has been synthesized. Sequential palladium-mediated sp(2)-sp(3) fragment coupling and ring-closing diene metathesis have been used to construct the nine-membered carbocyclic core found in the natural products. [reaction--see text

Annulation of o-Quinodimethanes through N-Heterocyclic Carbene Catalysis for the Synthesis of 1-Isochromanones.

PubMed

Janssen-Müller, Daniel; Singha, Santanu; Olyschläger, Theresa; Daniliuc, Constantin G; Glorius, Frank

2016-09-02

The activation of 2-(bromomethyl)benzaldehydes using N-heterocyclic carbenes represents a novel approach to the generation of o-quinodimethane (o-QDM) intermediates. Coupling with ketones such as phenylglyoxylates, isatins, or trifluoromethyl ketones via [4 + 2] annulation gives access to functionalized 1-isochromanones.

Nickel-catalyzed coupling reaction of alkyl halides with aryl Grignard reagents in the presence of 1,3-butadiene: mechanistic studies of four-component coupling and competing cross-coupling reactions† †Electronic supplementary information (ESI) available: Detailed experimental and computational results, procedures, characterization data, copies of NMR charts, and crystallographic data. CCDC 1572238. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04675h

PubMed Central

Fukuoka, Asuka; Yokoyama, Wataru; Min, Xin; Hisaki, Ichiro; Kuniyasu, Hitoshi

2018-01-01

We describe the mechanism, substituent effects, and origins of the selectivity of the nickel-catalyzed four-component coupling reactions of alkyl fluorides, aryl Grignard reagents, and two molecules of 1,3-butadiene that affords a 1,6-octadiene carbon framework bearing alkyl and aryl groups at the 3- and 8-positions, respectively, and the competing cross-coupling reaction. Both the four-component coupling reaction and the cross-coupling reaction are triggered by the formation of anionic nickel complexes, which are generated by the oxidative dimerization of two molecules of 1,3-butadiene on Ni(0) and the subsequent complexation with the aryl Grignard reagents. The C–C bond formation of the alkyl fluorides with the γ-carbon of the anionic nickel complexes leads to the four-component coupling product, whereas the cross-coupling product is yielded via nucleophilic attack of the Ni center toward the alkyl fluorides. These steps are found to be the rate-determining and selectivity-determining steps of the whole catalytic cycle, in which the C–F bond of the alkyl fluorides is activated by the Mg cation rather than a Li or Zn cation. ortho-Substituents of the aryl Grignard reagents suppressed the cross-coupling reaction leading to the selective formation of the four-component products. Such steric effects of the ortho-substituents were clearly demonstrated by crystal structure characterizations of ate complexes and DFT calculations. The electronic effects of the para-substituent of the aryl Grignard reagents on both the selectivity and reaction rates are thoroughly discussed. The present mechanistic study offers new insight into anionic complexes, which are proposed as the key intermediates in catalytic transformations even though detailed mechanisms are not established in many cases, and demonstrates their synthetic utility as promising intermediates for C–C bond forming reactions, providing useful information for developing efficient and straightforward multicomponent reactions. PMID:29719693

Application of Chan-Lam cross coupling for the synthesis of N-heterocyclic carbene precursors bearing strong electron donating or withdrawing groups

NASA Astrophysics Data System (ADS)

Huang, Liliang; He, Chengxiang; Sun, Zhihua

2015-07-01

Chan-Lam cross coupling allowed efficient synthesis of N,N’-disubstituted ortho-phenylene diamines bearing strong electron donating or withdrawing groups, such as nitro or methoxy groups, with moderate to high yields. These diamines can then be turned into N-heterocyclic carbene precursors after condensation with trimethyl orthoformate. The same strategy can also be utilized for the synthesis of N-monosubstituted aniline derivatives containing a functionalized ortho-aminomethyl group as intermediates for chiral 6-membered ring carbene precursors.

DMSO/Tf2O-mediated cross-coupling of tryptamine with substituted aniline to access C3a-N1'-linked pyrroloindoline alkaloids.

PubMed

Tayu, Masanori; Ishizaki, Takako; Higuchi, Kazuhiro; Kawasaki, Tomomi

2015-04-07

The cross-coupling of tryptamine with substituted aniline to access C3a-nitrogen-linked pyrroloindolines has been developed via the consecutive cyclization of tryptamine with DMSO/Tf2O and the substitution of 3a-pyrroloindolylthionium intermediate with aniline. The use of 2,3-dihydrotryptamine instead of aniline enabled easy access to 3a-(1-indolyl)pyrroloindoline and the concise synthesis of C3a-N1'-linked pyrroloindoline alkaloid (±)-psychotriasine was accomplished.

Molecular electronics with single molecules in solid-state devices.

PubMed

Moth-Poulsen, Kasper; Bjørnholm, Thomas

2009-09-01

The ultimate aim of molecular electronics is to understand and master single-molecule devices. Based on the latest results on electron transport in single molecules in solid-state devices, we focus here on new insights into the influence of metal electrodes on the energy spectrum of the molecule, and on how the electron transport properties of the molecule depend on the strength of the electronic coupling between it and the electrodes. A variety of phenomena are observed depending on whether this coupling is weak, intermediate or strong.

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation

PubMed Central

Nasedkin, Alexandr; Marcellini, Moreno; Religa, Tomasz L.; Freund, Stefan M.; Menzel, Andreas; Fersht, Alan R.; Jemth, Per; van der Spoel, David; Davidsson, Jan

2015-01-01

The folding and unfolding of protein domains is an apparently cooperative process, but transient intermediates have been detected in some cases. Such (un)folding intermediates are challenging to investigate structurally as they are typically not long-lived and their role in the (un)folding reaction has often been questioned. One of the most well studied (un)folding pathways is that of Drosophila melanogaster Engrailed homeodomain (EnHD): this 61-residue protein forms a three helix bundle in the native state and folds via a helical intermediate. Here we used molecular dynamics simulations to derive sample conformations of EnHD in the native, intermediate, and unfolded states and selected the relevant structural clusters by comparing to small/wide angle X-ray scattering data at four different temperatures. The results are corroborated using residual dipolar couplings determined by NMR spectroscopy. Our results agree well with the previously proposed (un)folding pathway. However, they also suggest that the fully unfolded state is present at a low fraction throughout the investigated temperature interval, and that the (un)folding intermediate is highly populated at the thermal midpoint in line with the view that this intermediate can be regarded to be the denatured state under physiological conditions. Further, the combination of ensemble structural techniques with MD allows for determination of structures and populations of multiple interconverting structures in solution. PMID:25946337

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation.

PubMed

Nasedkin, Alexandr; Marcellini, Moreno; Religa, Tomasz L; Freund, Stefan M; Menzel, Andreas; Fersht, Alan R; Jemth, Per; van der Spoel, David; Davidsson, Jan

2015-01-01

The folding and unfolding of protein domains is an apparently cooperative process, but transient intermediates have been detected in some cases. Such (un)folding intermediates are challenging to investigate structurally as they are typically not long-lived and their role in the (un)folding reaction has often been questioned. One of the most well studied (un)folding pathways is that of Drosophila melanogaster Engrailed homeodomain (EnHD): this 61-residue protein forms a three helix bundle in the native state and folds via a helical intermediate. Here we used molecular dynamics simulations to derive sample conformations of EnHD in the native, intermediate, and unfolded states and selected the relevant structural clusters by comparing to small/wide angle X-ray scattering data at four different temperatures. The results are corroborated using residual dipolar couplings determined by NMR spectroscopy. Our results agree well with the previously proposed (un)folding pathway. However, they also suggest that the fully unfolded state is present at a low fraction throughout the investigated temperature interval, and that the (un)folding intermediate is highly populated at the thermal midpoint in line with the view that this intermediate can be regarded to be the denatured state under physiological conditions. Further, the combination of ensemble structural techniques with MD allows for determination of structures and populations of multiple interconverting structures in solution.

Intrinsic Multi-Scale Dynamic Behaviors of Complex Financial Systems.

PubMed

Ouyang, Fang-Yan; Zheng, Bo; Jiang, Xiong-Fei

2015-01-01

The empirical mode decomposition is applied to analyze the intrinsic multi-scale dynamic behaviors of complex financial systems. In this approach, the time series of the price returns of each stock is decomposed into a small number of intrinsic mode functions, which represent the price motion from high frequency to low frequency. These intrinsic mode functions are then grouped into three modes, i.e., the fast mode, medium mode and slow mode. The probability distribution of returns and auto-correlation of volatilities for the fast and medium modes exhibit similar behaviors as those of the full time series, i.e., these characteristics are rather robust in multi time scale. However, the cross-correlation between individual stocks and the return-volatility correlation are time scale dependent. The structure of business sectors is mainly governed by the fast mode when returns are sampled at a couple of days, while by the medium mode when returns are sampled at dozens of days. More importantly, the leverage and anti-leverage effects are dominated by the medium mode.

Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach

NASA Astrophysics Data System (ADS)

Xiong, Tao; Włodarczyk, Radosław; Gallandi, Lukas; Körzdörfer, Thomas; Saalfrank, Peter

2018-01-01

Vibrationally resolved lowest-energy bands of the photoelectron spectra (PES) of adamantane, diamantane, and urotropine were simulated by a time-dependent correlation function approach within the harmonic approximation. Geometries and normal modes for neutral and cationic molecules were obtained from B3LYP hybrid density functional theory (DFT). It is shown that the simulated spectra reproduce the experimentally observed vibrational finestructure (or its absence) quite well. Origins of the finestructure are discussed and related to recurrences of autocorrelation functions and dominant vibrations. Remaining quantitative and qualitative errors of the DFT-derived PES spectra refer to (i) an overall redshift by ˜0.5 eV and (ii) the absence of satellites in the high-energy region of the spectra. The former error is shown to be due to the neglect of many-body corrections to ordinary Kohn-Sham methods, while the latter has been argued to be due to electron-nuclear couplings beyond the Born-Oppenheimer approximation [Gali et al., Nat. Commun. 7, 11327 (2016)].

Nonlinear Loading-Rate-Dependent Force Response of Individual Vimentin Intermediate Filaments to Applied Strain

NASA Astrophysics Data System (ADS)

Block, Johanna; Witt, Hannes; Candelli, Andrea; Peterman, Erwin J. G.; Wuite, Gijs J. L.; Janshoff, Andreas; Köster, Sarah

2017-01-01

The mechanical properties of eukaryotic cells are to a great extent determined by the cytoskeleton, a composite network of different filamentous proteins. Among these, intermediate filaments (IFs) are exceptional in their molecular architecture and mechanical properties. Here we directly record stress-strain curves of individual vimentin IFs using optical traps and atomic force microscopy. We find a strong loading rate dependence of the mechanical response, supporting the hypothesis that IFs could serve to protect eukaryotic cells from fast, large deformations. Our experimental results show different unfolding regimes, which we can quantitatively reproduce by an elastically coupled system of multiple two-state elements.

Trapping para-Quinone Methide Intermediates with Ferrocene: Synthesis and Preliminary Biological Evaluation of New Phenol-Ferrocene Conjugates.

PubMed

González-Pelayo, Silvia; López, Enol; Borge, Javier; de-Los-Santos-Álvarez, Noemí; López, Luis A

2018-06-01

The reaction of para -hydroxybenzyl alcohols with ferrocene in the presence of a catalytic amount of InCl₃ provided ferrocenyl phenol derivatives, an interesting class of organometallic compounds with potential applications in medicinal chemistry. This transformation exhibited a reasonable substrate scope delivering the desired products in synthetically useful yields. Evidence of involvement of a para -quinone methide intermediate in this coupling process was also provided. Preliminary biological evaluation demonstrated that some of the ferrocene derivatives available by this methodology exhibit significant cytotoxicity against several cancer cell lines with IC 50 values within the range of 1.07⁻4.89 μM.

Electrochemical Detection of Transient Cobalt Hydride Intermediates of Electrocatalytic Hydrogen Production

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

Wiedner, Eric S.; Bullock, R. Morris

2016-07-06

We report the use of variable scan rate cyclic voltammetry to detect transient CoIIIH and CoIIH intermediates of electrocatalytic H2 production by CoII(dmgBF2)2(CH3CN)2 and [CoII(PtBu2NPh2)(CH3CN)3]2+. In both cases, reduction of the CoIIIH intermediate was observed to coincide with the CoII/I couple, and the resulting CoIIH intermediate is protonated by acid to afford H2. Our studies indicate that in electrocatalytic H2 production, protonation of CoIIH is rate-limiting for CoII(dmgBF2)2(CH3CN)2, and protonation of CoI is rate-limiting for [CoII(PtBu2NPh2)(CH3CN)3]2+. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy,more » Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.« less

Structure determination of a key intermediate of the enantioselective Pd complex catalyzed allylic substitution reaction

PubMed

Junker; Reif; Steinhagen; Junker; Felli; Reggelin; Griesinger

2000-09-01

The structure of a catalytic intermediate with important implications for the interpretation of the stereochemical outcome of the palladium complex catalyzed allylic substitution with phosphino-oxazoline (PHOX) ligands is determined by liquid state NMR. The complex displays a novel structure that is highly distorted compared with other palladium eta2-olefin complexes known so far. The structure has been determined from nuclear overhauser data (NOE), scalar coupling constants, and long range projection angle restraints derived from dipole dipole cross-correlated relaxation of multiple quantum coherence. The latter restraints have been implemented into a distance geometry protocol. The projection angle restraints yield a higher precision in the determination of the relative orientation of the two molecular moieties and are essential to provide an exact structural definition of the olefinic part of the catalytic intermediate with respect to the ligand.

Activation pathway of Src kinase reveals intermediate states as novel targets for drug design

PubMed Central

Shukla, Diwakar; Meng, Yilin; Roux, Benoît; Pande, Vijay S.

2014-01-01

Unregulated activation of Src kinases leads to aberrant signaling, uncontrolled growth, and differentiation of cancerous cells. Reaching a complete mechanistic understanding of large scale conformational transformations underlying the activation of kinases could greatly help in the development of therapeutic drugs for the treatment of these pathologies. In principle, the nature of conformational transition could be modeled in silico via atomistic molecular dynamics simulations, although this is very challenging due to the long activation timescales. Here, we employ a computational paradigm that couples transition pathway techniques and Markov state model-based massively distributed simulations for mapping the conformational landscape of c-src tyrosine kinase. The computations provide the thermodynamics and kinetics of kinase activation for the first time, and help identify key structural intermediates. Furthermore, the presence of a novel allosteric site in an intermediate state of c-src that could be potentially utilized for drug design is predicted. PMID:24584478

Broadband Microwave Study of Reaction Intermediates and Products Through the Pyrolysis of Oxygenated Biofuels

NASA Astrophysics Data System (ADS)

Abeysekera, Chamara; Hernandez-Castillo, Alicia O.; Fritz, Sean; Zwier, Timothy S.

2017-06-01

The rapidly growing list of potential plant-derived biofuels creates a challenge for the scientific community to provide a molecular-scale understanding of their combustion. Development of accurate combustion models rests on a foundation of experimental data on the kinetics and product branching ratios of their individual reaction steps. Therefore, new spectroscopic tools are necessary to selectively detect and characterize fuel components and reactive intermediates generated by pyrolysis and combustion. Substituted furans, including furanic ethers, are considered second-generation biofuel candidates. Following the work of the Ellison group, an 8-18 GHz microwave study was carried out on the unimolecular and bimolecular decomposition of the smallest furanic ether, 2-methoxy furan, and it`s pyrolysis intermediate, the 2-furanyloxy radical, formed in a high-temperature pyrolysis source coupled to a supersonic expansion. Details of the experimental setup and analysis of the spectrum of the radical will be discussed.

Coupling of solar photoelectro-Fenton with a BDD anode and solar heterogeneous photocatalysis for the mineralization of the herbicide atrazine.

PubMed

Garza-Campos, Benjamín R; Guzmán-Mar, Jorge Luis; Reyes, Laura Hinojosa; Brillas, Enric; Hernández-Ramírez, Aracely; Ruiz-Ruiz, Edgar J

2014-02-01

Here, the synergetic effect of coupling solar photoelectro-Fenton (SPEF) and solar heterogeneous photocatalysis (SPC) on the mineralization of 200mL of a 20mg L(-1) atrazine solution, prepared from the commercial herbicide Gesaprim, at pH 3.0 was studied. Uniform, homogeneous and adherent anatase-TiO2 films onto glass spheres of 5mm diameter were prepared by the sol-gel dip-coating method and used as catalyst for SPC. However, this procedure yielded a poor removal of the substrate because of the low oxidation ability of positive holes and OH formed at the catalyst surface to destroy it. Atrazine decay was improved using anodic oxidation (AO), electro-Fenton (EF), SPEF and coupled SPEF-SPC at 100mA. The electrolytic cell contained a boron-doped diamond (BDD) anode and H2O2 was generated at a BDD cathode fed with an air flow. The removal and mineralization of atrazine increased when more oxidizing agents were generated in the sequence AO

Detection of Subtle Hydromechanical Medium Changes Caused By a Small-Magnitude Earthquake Swarm in NE Brazil

NASA Astrophysics Data System (ADS)

D'Hour, V.; Schimmel, M.; Do Nascimento, A. F.; Ferreira, J. M.; Lima Neto, H. C.

2016-04-01

Ambient noise correlation analyses are largely used in seismology to map heterogeneities and to monitor the temporal evolution of seismic velocity changes associated mostly with stress field variations and/or fluid movements. Here we analyse a small earthquake swarm related to a main mR 3.7 intraplate earthquake in North-East of Brazil to study the corresponding post-seismic effects on the medium. So far, post-seismic effects have been observed mainly for large magnitude events. In our study, we show that we were able to detect localized structural changes even for a small earthquake swarm in an intraplate setting. Different correlation strategies are presented and their performances are also shown. We compare the classical auto-correlation with and without pre-processing, including 1-bit normalization and spectral whitening, and the phase auto-correlation. The worst results were obtained for the pre-processed data due to the loss of waveform details. The best results were achieved with the phase cross-correlation which is amplitude unbiased and sensitive to small amplitude changes as long as there exist waveform coherence superior to other unrelated signals and noise. The analysis of 6 months of data using phase auto-correlation and cross-correlation resulted in the observation of a progressive medium change after the major recorded event. The progressive medium change is likely related to the swarm activity through opening new path ways for pore fluid diffusion. We further observed for the auto-correlations a lag time frequency-dependent change which likely indicates that the medium change is localized in depth. As expected, the main change is observed along the fault.

A geostatistical state-space model of animal densities for stream networks.

PubMed

Hocking, Daniel J; Thorson, James T; O'Neil, Kyle; Letcher, Benjamin H

2018-06-21

Population dynamics are often correlated in space and time due to correlations in environmental drivers as well as synchrony induced by individual dispersal. Many statistical analyses of populations ignore potential autocorrelations and assume that survey methods (distance and time between samples) eliminate these correlations, allowing samples to be treated independently. If these assumptions are incorrect, results and therefore inference may be biased and uncertainty under-estimated. We developed a novel statistical method to account for spatio-temporal correlations within dendritic stream networks, while accounting for imperfect detection in the surveys. Through simulations, we found this model decreased predictive error relative to standard statistical methods when data were spatially correlated based on stream distance and performed similarly when data were not correlated. We found that increasing the number of years surveyed substantially improved the model accuracy when estimating spatial and temporal correlation coefficients, especially from 10 to 15 years. Increasing the number of survey sites within the network improved the performance of the non-spatial model but only marginally improved the density estimates in the spatio-temporal model. We applied this model to Brook Trout data from the West Susquehanna Watershed in Pennsylvania collected over 34 years from 1981 - 2014. We found the model including temporal and spatio-temporal autocorrelation best described young-of-the-year (YOY) and adult density patterns. YOY densities were positively related to forest cover and negatively related to spring temperatures with low temporal autocorrelation and moderately-high spatio-temporal correlation. Adult densities were less strongly affected by climatic conditions and less temporally variable than YOY but with similar spatio-temporal correlation and higher temporal autocorrelation. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Time-series network analysis of civil aviation in Japan (1985-2005)

NASA Astrophysics Data System (ADS)

Michishita, Ryo; Xu, Bing; Yamada, Ikuho

2008-10-01

Due to the airline deregulation in 1985, a series of new airport developments in the 1990s and 2000s, and the reorganization of airline companies in the 2000s, Japan's air passenger transportation has been dramatically altered in the last two decades in many ways. In this paper, the authors examine how the network and flow structures of domestic air passenger transportation in Japan have geographically changed since 1985. For this purpose, passenger flow data in 1985, 1995, and 2005 were extracted from the Air Transportation Statistical Survey conducted by the Ministry of Land, Infrastructure and Transport, Japan. First, national and regional hub airports are identified via dominant flow and hub function analysis. Then the roles of the hub airports and individual connections over the network are examined with respect to their spatial and network autocorrelations. Spatial and network autocorrelations were evaluated both globally and locally using Moran's I and LISA statistics. The passenger flow data were first examined as a whole and then divided into 3 airline-based categories. Dominant flow and hub function enabled us to detect the hub airports. Structural processes of the hub-and-spoke network were confirmed in each airline through spatial autocorrelation analysis. Network autocorrelation analysis showed that all airlines ingeniously optimized their networks by connecting their routes with large numbers of passengers to other routes with large numbers of passengers, and routes with small numbers of passengers to other routes with small numbers of passengers. The effects of political events and the changes in the strategies of each airline on the whole networks were strongly reflected in the results of this study.

Spatial variation in mandibular bone elastic modulus and its effect on structural bending stiffness: A test case using the Taï Forest monkeys.

PubMed

Le, Kim N; Marsik, Matthew; Daegling, David J; Duque, Ana; McGraw, William Scott

2017-03-01

We investigated how heterogeneity in material stiffness affects structural stiffness in the cercopithecid mandibular cortical bone. We assessed (1) whether this effect changes the interpretation of interspecific structural stiffness variation across four primate species, (2) whether the heterogeneity is random, and (3) whether heterogeneity mitigates bending stress in the jaw associated with food processing. The sample consisted of Taï Forest, Cote d'Ivoire, monkeys: Cercocebus atys, Piliocolobus badius, Colobus polykomos, and Cercopithecus diana. Vickers indentation hardness samples estimated elastic moduli throughout the cortical bone area of each coronal section of postcanine corpus. For each section, we calculated maximum area moment of inertia, I max (structural mechanical property), under three models of material heterogeneity, as well as spatial autocorrelation statistics (Moran's I, I MORAN ). When the model considered material stiffness variation and spatial patterning, I max decreased and individual ranks based on structural stiffness changed. Rank changes were not significant across models. All specimens showed positive (nonrandom) spatial autocorrelation. Differences in I MORAN were not significant among species, and there were no discernable patterns of autocorrelation within species. Across species, significant local I MORAN was often attributed to proximity of low moduli in the alveolar process and high moduli in the basal process. While our sample did not demonstrate species differences in the degree of spatial autocorrelation of elastic moduli, there may be mechanical effects of heterogeneity (relative strength and rigidity) that do distinguish at the species or subfamilial level (i.e., colobines vs. cercopithecines). The potential connections of heterogeneity to diet and/or taxonomy remain to be discovered. © 2016 Wiley Periodicals, Inc.

Spatial Autocorrelation Can Generate Stronger Correlations between Range Size and Climatic Niches Than the Biological Signal - A Demonstration Using Bird and Mammal Range Maps.

PubMed

Boucher-Lalonde, Véronique; Currie, David J

2016-01-01

Species' geographic ranges could primarily be physiological tolerances drawn in space. Alternatively, geographic ranges could be only broadly constrained by physiological climatic tolerances: there could generally be much more proximate constraints on species' ranges (dispersal limitation, biotic interactions, etc.) such that species often occupy a small and unpredictable subset of tolerable climates. In the literature, species' climatic tolerances are typically estimated from the set of conditions observed within their geographic range. Using this method, studies have concluded that broader climatic niches permit larger ranges. Similarly, other studies have investigated the biological causes of incomplete range filling. But, when climatic constraints are measured directly from species' ranges, are correlations between species' range size and climate necessarily consistent with a causal link? We evaluated the extent to which variation in range size among 3277 bird and 1659 mammal species occurring in the Americas is statistically related to characteristics of species' realized climatic niches. We then compared how these relationships differed from the ones expected in the absence of a causal link. We used a null model that randomizes the predictor variables (climate), while retaining their broad spatial autocorrelation structure, thereby removing any causal relationship between range size and climate. We found that, although range size is strongly positively related to climatic niche breadth, range filling and, to a lesser extent, niche position in nature, the observed relationships are not always stronger than expected from spatial autocorrelation alone. Thus, we conclude that equally strong relationships between range size and climate would result from any processes causing ranges to be highly spatially autocorrelated.

Spatial Autocorrelation Can Generate Stronger Correlations between Range Size and Climatic Niches Than the Biological Signal — A Demonstration Using Bird and Mammal Range Maps

PubMed Central

Boucher-Lalonde, Véronique; Currie, David J.

2016-01-01

Species’ geographic ranges could primarily be physiological tolerances drawn in space. Alternatively, geographic ranges could be only broadly constrained by physiological climatic tolerances: there could generally be much more proximate constraints on species’ ranges (dispersal limitation, biotic interactions, etc.) such that species often occupy a small and unpredictable subset of tolerable climates. In the literature, species’ climatic tolerances are typically estimated from the set of conditions observed within their geographic range. Using this method, studies have concluded that broader climatic niches permit larger ranges. Similarly, other studies have investigated the biological causes of incomplete range filling. But, when climatic constraints are measured directly from species’ ranges, are correlations between species’ range size and climate necessarily consistent with a causal link? We evaluated the extent to which variation in range size among 3277 bird and 1659 mammal species occurring in the Americas is statistically related to characteristics of species’ realized climatic niches. We then compared how these relationships differed from the ones expected in the absence of a causal link. We used a null model that randomizes the predictor variables (climate), while retaining their broad spatial autocorrelation structure, thereby removing any causal relationship between range size and climate. We found that, although range size is strongly positively related to climatic niche breadth, range filling and, to a lesser extent, niche position in nature, the observed relationships are not always stronger than expected from spatial autocorrelation alone. Thus, we conclude that equally strong relationships between range size and climate would result from any processes causing ranges to be highly spatially autocorrelated. PMID:27855201

Possible Noise Nature of Elsässer Variable z- in Highly Alfvénic Solar Wind Fluctuations

NASA Astrophysics Data System (ADS)

Wang, X.; Tu, C.-Y.; He, J.-S.; Wang, L.-H.; Yao, S.; Zhang, L.

2018-01-01

It has been a long-standing debate on the nature of Elsässer variable z- observed in the solar wind fluctuations. It is widely believed that z- represents inward propagating Alfvén waves and interacts nonlinearly with z+ (outward propagating Alfvén waves) to generate energy cascade. However, z- variations sometimes show a feature of convective structures. Here we present a new data analysis on autocorrelation functions of z- in order to get some definite information on its nature. We find that there is usually a large drop on the z- autocorrelation function when the solar wind fluctuations are highly Alfvénic. The large drop observed by Helios 2 spacecraft near 0.3 AU appears at the first nonzero time lag τ = 81 s, where the value of the autocorrelation coefficient drops to 25%-65% of that at τ = 0 s. Beyond the first nonzero time lag, the autocorrelation coefficient decreases gradually to zero. The drop of z- correlation function also appears in the Wind observations near 1 AU. These features of the z- correlation function may suggest that z- fluctuations consist of two components: high-frequency white noise and low-frequency pseudo structures, which correspond to flat and steep parts of z- power spectrum, respectively. This explanation is confirmed by doing a simple test on an artificial time series, which is obtained from the superposition of a random data series on its smoothed sequence. Our results suggest that in highly Alfvénic fluctuations, z- may not contribute importantly to the interactions with z+ to produce energy cascade.

Preliminary Field Demonstration of Passive Radio Sounding Using the Sun as a Signal for Echo Detection

NASA Astrophysics Data System (ADS)

Peters, S. T.; Schroeder, D. M.; Romero-Wolf, A.; Haynes, M.

2017-12-01

The Radar for Icy Moon Exploration (RIME) and the Radar for Europa Assessment and Sounding: Ocean to Near-surface (REASON) have been identified as potential candidates for the implementation of passive sounding as additional observing modes for the ESA and NASA missions to Ganymede and Europa. Recent work has shown the theoretical potential for Jupiter's decametric radiation to be used as a source for passive radio sounding of its icy moons. We are further developing and adapting this geophysical approach for use in terrestrial glaciology. Here, we present results from preliminary field testing of a prototype passive radio sounder from cliffs along the California coast. This includes both using a Lloyd's mirror to measure the Sun's direct path and its reflection off the ocean's surface and exploiting autocorrelation to detect the delay time of the echo. This is the first in-situ demonstration of the autocorrelation-based passive-sounding approach using an astronomical white noise signal. We also discuss preliminary field tests on rougher terrestrial and subglacial surfaces, including at Store Glacier in Greenland. Additionally, we present modeling and experimental results that demonstrate the feasibility of applying presumming approaches to the autocorrelations to achieve coherent gain from an inherently random signal. We note that while recording with wider bandwidths and greater delays places fundamental limits on the Lloyd's mirror approach, our new autocorrelation method has no such limitation. Furthermore, we show how achieving wide bandwidths via spectral-stitching methods allows us to obtain a finer range resolution than given by the receiver's instantaneous bandwidth. Finally, we discuss the potential for this technique to eliminate the need for active transmitters in certain types of ice sounding experiments, thereby reducing the complexity, power consumption, and cost of systems and observations.

Analysis of Serine Codon Conservation Reveals Diverse Phenotypic Constraints on Hepatitis C Virus Glycoprotein Evolution

PubMed Central

Koutsoudakis, George; Urbanowicz, Richard A.; Mirza, Deeman; Ginkel, Corinne; Riebesehl, Nina; Calland, Noémie; Albecka, Anna; Price, Louisa; Hudson, Natalia; Descamps, Véronique; Backx, Matthijs; McClure, C. Patrick; Duverlie, Gilles; Pecheur, Eve-Isabelle; Dubuisson, Jean; Perez-del-Pulgar, Sofia; Forns, Xavier; Steinmann, Eike; Tarr, Alexander W.; Pietschmann, Thomas

2014-01-01

Serine is encoded by two divergent codon types, UCN and AGY, which are not interchangeable by a single nucleotide substitution. Switching between codon types therefore occurs via intermediates (threonine or cysteine) or via simultaneous tandem substitutions. Hepatitis C virus (HCV) chronically infects 2 to 3% of the global population. The highly variable glycoproteins E1 and E2 decorate the surface of the viral envelope, facilitate cellular entry, and are targets for host immunity. Comparative sequence analysis of globally sampled E1E2 genes, coupled with phylogenetic analysis, reveals the signatures of multiple archaic codon-switching events at seven highly conserved serine residues. Limited detection of intermediate phenotypes indicates that associated fitness costs restrict their fixation in divergent HCV lineages. Mutational pathways underlying codon switching were probed via reverse genetics, assessing glycoprotein functionality using multiple in vitro systems. These data demonstrate selection against intermediate phenotypes can act at the structural/functional level, with some intermediates displaying impaired virion assembly and/or decreased capacity for target cell entry. These effects act in residue/isolate-specific manner. Selection against intermediates is also provided by humoral targeting, with some intermediates exhibiting increased epitope exposure and enhanced neutralization sensitivity, despite maintaining a capacity for target cell entry. Thus, purifying selection against intermediates limits their frequencies in globally sampled strains, with divergent functional constraints at the protein level restricting the fixation of deleterious mutations. Overall our study provides an experimental framework for identification of barriers limiting viral substitutional evolution and indicates that serine codon-switching represents a genomic “fossil record” of historical purifying selection against E1E2 intermediate phenotypes. PMID:24173227

FORUM: Bioinspired Heme, Heme/non-heme Diiron, Heme/copper and Inorganic NOx Chemistry: ·NO(g) Oxidation, Peroxynitrite-Metal Chemistry and ·NO(g) Reductive Coupling

PubMed Central

Schopfer, Mark P.; Wang, Jun; Karlin, Kenneth D.

2010-01-01

The focus of this Forum review highlights work from our own laboratories and those of others in the area of biochemical and biologically inspired inorganic chemistry dealing with nitric oxide (nitrogen monoxide, ·NO(g)) and its biological roles and reactions. The latter focus is on (i) oxidation of ·NO(g) to nitrate by nitric oxide dioxygenases (NOD’s), and (ii) reductive coupling of two molecules of ·NO(g) to give N2O(g). In the former case, NOD’s are described and the highlighting of possible peroxynitrite-heme intermediates and consequences of this are given by discussion of recent works with myoglobin and a synthetic heme model system for NOD action. Summaries of recent copper complex chemistries with ·NO(g) and O2(g) leading to peroxynitrite species are given. The coverage of biological reductive coupling of ·NO(g) deals with bacterial nitric oxide reductases (NOR’s) with heme/non-heme diiron active sites, and on heme/Cu oxidases such as cytochrome c oxidase which can mediate the same chemistry. Recent designed protein and synthetic model compound (heme/non-heme diiron or heme/copper) as functional mimics are discussed in some detail. We also highlight examples from the chemical literature, not necessarily involving biologically relevant metal ions, which describe the oxidation of ·NO(g) to nitrate (or nitrite) and possible peroxynitrite intermediates, or reductive coupling of ·NO(g) to give nitrous oxide. PMID:20666386

The impact of household cooking and heating with solid fuels on ambient PM2.5 in peri-urban Beijing

NASA Astrophysics Data System (ADS)

Liao, Jiawen; Zimmermann Jin, Anna; Chafe, Zoë A.; Pillarisetti, Ajay; Yu, Tao; Shan, Ming; Yang, Xudong; Li, Haixi; Liu, Guangqing; Smith, Kirk R.

2017-09-01

Household cooking and space heating with biomass and coal have adverse impacts on both indoor and outdoor air quality and are associated with a significant health burden. Though household heating with biomass and coal is common in northern China, the contribution of space heating to ambient air pollution is not well studied. We investigated the impact of space heating on ambient air pollution in a village 40 km southwest of central Beijing during the winter heating season, from January to March 2013. Ambient PM2.5 concentrations and meteorological conditions were measured continuously at rooftop sites in the village during two winter months in 2013. The use of coal- and biomass-burning cookstoves and space heating devices was measured over time with Stove Use Monitors (SUMs) in 33 households and was coupled with fuel consumption data from household surveys to estimate hourly household PM2.5 emissions from cooking and space heating over the same period. We developed a multivariate linear regression model to assess the relationship between household PM2.5 emissions and the hourly average ambient PM2.5 concentration, and a time series autoregressive integrated moving average (ARIMA) regression model to account for autocorrelation. During the heating season, the average hourly ambient PM2.5 concentration was 139 ± 107 μg/m3 (mean ± SD) with strong autocorrelation in hourly concentration. The average primary PM2.5 emission per hour from village household space heating was 0.736 ± 0.138 kg/hour. The linear multivariate regression model indicated that during the heating season - after adjusting for meteorological effects - 39% (95% CI: 26%, 54%) of hourly averaged ambient PM2.5 was associated with household space heating emissions from the previous hour. Our study suggests that a comprehensive pollution control strategy for northern China, including Beijing, should address uncontrolled emissions from household solid fuel combustion in surrounding areas, particularly during the winter heating season.

Stochastic porous media modeling and high-resolution schemes for numerical simulation of subsurface immiscible fluid flow transport

NASA Astrophysics Data System (ADS)

Brantson, Eric Thompson; Ju, Binshan; Wu, Dan; Gyan, Patricia Semwaah

2018-04-01

This paper proposes stochastic petroleum porous media modeling for immiscible fluid flow simulation using Dykstra-Parson coefficient (V DP) and autocorrelation lengths to generate 2D stochastic permeability values which were also used to generate porosity fields through a linear interpolation technique based on Carman-Kozeny equation. The proposed method of permeability field generation in this study was compared to turning bands method (TBM) and uniform sampling randomization method (USRM). On the other hand, many studies have also reported that, upstream mobility weighting schemes, commonly used in conventional numerical reservoir simulators do not accurately capture immiscible displacement shocks and discontinuities through stochastically generated porous media. This can be attributed to high level of numerical smearing in first-order schemes, oftentimes misinterpreted as subsurface geological features. Therefore, this work employs high-resolution schemes of SUPERBEE flux limiter, weighted essentially non-oscillatory scheme (WENO), and monotone upstream-centered schemes for conservation laws (MUSCL) to accurately capture immiscible fluid flow transport in stochastic porous media. The high-order schemes results match well with Buckley Leverett (BL) analytical solution without any non-oscillatory solutions. The governing fluid flow equations were solved numerically using simultaneous solution (SS) technique, sequential solution (SEQ) technique and iterative implicit pressure and explicit saturation (IMPES) technique which produce acceptable numerical stability and convergence rate. A comparative and numerical examples study of flow transport through the proposed method, TBM and USRM permeability fields revealed detailed subsurface instabilities with their corresponding ultimate recovery factors. Also, the impact of autocorrelation lengths on immiscible fluid flow transport were analyzed and quantified. A finite number of lines used in the TBM resulted into visual artifact banding phenomenon unlike the proposed method and USRM. In all, the proposed permeability and porosity fields generation coupled with the numerical simulator developed will aid in developing efficient mobility control schemes to improve on poor volumetric sweep efficiency in porous media.

Hybridization and electron-phonon coupling in ferroelectric BaTiO3 probed by resonant inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Fatale, S.; Moser, S.; Miyawaki, J.; Harada, Y.; Grioni, M.

2016-11-01

We investigated the ferroelectric perovskite material BaTiO3 by resonant inelastic x-ray scattering (RIXS) at the Ti L3 edge. We observe with decreasing temperature a transfer of spectral weight from the elastic to the charge-transfer spectral features, indicative of increasing Ti 3 d -O 2 p hybridization. When the incident photon energy selects transitions to the Ti 3 d eg manifold, the quasielastic RIXS response exhibits a tail indicative of phonon excitations. A fit of the spectral line shape by a theoretical model allows us to estimate the electron-phonon coupling strength M ˜0.25 eV, which places BaTiO3 in the intermediate coupling regime.

Redox and Lewis acid relay catalysis: a titanocene/zinc catalytic platform in the development of multicomponent coupling reactions.

PubMed

Gianino, Joseph B; Campos, Catherine A; Lepore, Antonio J; Pinkerton, David M; Ashfeld, Brandon L

2014-12-19

A titanocene-catalyzed multicomponent coupling is described herein. Using catalytic titanocene, phosphine, and zinc dust, zinc acetylides can be generated from the corresponding iodoalkynes to affect sequential nucleophilic additions to aromatic aldehydes. The intermediate propargylic alkoxides are trapped in situ with acetic anhydride, which are susceptible to a second nucleophilic displacement upon treatment with a variety of electron-rich species, including acetylides, allyl silanes, electron-rich aromatics, silyl enol ethers, and silyl ketene acetals. Additionally, employing cyclopropane carboxaldehydes led to ring-opened products resulting from iodine incorporation. Taken together, these results form the basis for a new mode of three-component coupling reactions, which allows for rapid access to value added products in a single synthetic operation.

Cross-coupling effects in circuit-QED stimulated Raman adiabatic passage

NASA Astrophysics Data System (ADS)

Vepsäläinen, A.; Paraoanu, G. S.

2018-03-01

Stimulated Raman adiabatic passage is a quantum protocol that can be used for robust state preparation in a three-level system. It has been commonly employed in quantum optics, but recently this technique has drawn attention also in circuit quantum electrodynamics. The protocol relies on two slowly varying drive pulses that couple the initial and the target state via an intermediate state, which remains unpopulated. Here we study the detrimental effect of the parasitic couplings of the drives into transitions other than those required by the protocol. The effect is most prominent in systems with almost harmonic energy level structure, such as the transmon. We show that under these conditions in the presence of decoherence there exists an optimal STIRAP amplitude for population transfer.

A novel image encryption algorithm based on chaos maps with Markov properties

NASA Astrophysics Data System (ADS)

Liu, Quan; Li, Pei-yue; Zhang, Ming-chao; Sui, Yong-xin; Yang, Huai-jiang

2015-02-01

In order to construct high complexity, secure and low cost image encryption algorithm, a class of chaos with Markov properties was researched and such algorithm was also proposed. The kind of chaos has higher complexity than the Logistic map and Tent map, which keeps the uniformity and low autocorrelation. An improved couple map lattice based on the chaos with Markov properties is also employed to cover the phase space of the chaos and enlarge the key space, which has better performance than the original one. A novel image encryption algorithm is constructed on the new couple map lattice, which is used as a key stream generator. A true random number is used to disturb the key which can dynamically change the permutation matrix and the key stream. From the experiments, it is known that the key stream can pass SP800-22 test. The novel image encryption can resist CPA and CCA attack and differential attack. The algorithm is sensitive to the initial key and can change the distribution the pixel values of the image. The correlation of the adjacent pixels can also be eliminated. When compared with the algorithm based on Logistic map, it has higher complexity and better uniformity, which is nearer to the true random number. It is also efficient to realize which showed its value in common use.

Application of the Spatial Auto-Correlation Method for Shear-Wave Velocity Studies Using Ambient Noise

NASA Astrophysics Data System (ADS)

Asten, M. W.; Hayashi, K.

2018-07-01

Ambient seismic noise or microtremor observations used in spatial auto-correlation (SPAC) array methods consist of a wide frequency range of surface waves from the frequency of about 0.1 Hz to several tens of Hz. The wavelengths (and hence depth sensitivity of such surface waves) allow determination of the site S-wave velocity model from a depth of 1 or 2 m down to a maximum of several kilometres; it is a passive seismic method using only ambient noise as the energy source. Application usually uses a 2D seismic array with a small number of seismometers (generally between 2 and 15) to estimate the phase velocity dispersion curve and hence the S-wave velocity depth profile for the site. A large number of methods have been proposed and used to estimate the dispersion curve; SPAC is the one of the oldest and the most commonly used methods due to its versatility and minimal instrumentation requirements. We show that direct fitting of observed and model SPAC spectra generally gives a superior bandwidth of useable data than does the more common approach of inversion after the intermediate step of constructing an observed dispersion curve. Current case histories demonstrate the method with a range of array types including two-station arrays, L-shaped multi-station arrays, triangular and circular arrays. Array sizes from a few metres to several-km in diameter have been successfully deployed in sites ranging from downtown urban settings to rural and remote desert sites. A fundamental requirement of the method is the ability to average wave propagation over a range of azimuths; this can be achieved with either or both of the wave sources being widely distributed in azimuth, and the use of a 2D array sampling the wave field over a range of azimuths. Several variants of the method extend its applicability to under-sampled data from sparse arrays, the complexity of multiple-mode propagation of energy, and the problem of precise estimation where array geometry departs from an ideal regular array. We find that sparse nested triangular arrays are generally sufficient, and the use of high-density circular arrays is unlikely to be cost-effective in routine applications. We recommend that passive seismic arrays should be the method of first choice when characterizing average S-wave velocity to a depth of 30 m ( V s30) and deeper, with active seismic methods such as multichannel analysis of surface waves (MASW) being a complementary method for use if and when conditions so require. The use of computer inversion methodology allows estimation of not only the S-wave velocity profile but also parameter uncertainties in terms of layer thickness and velocity. The coupling of SPAC methods with horizontal/vertical particle motion spectral ratio analysis generally allows use of lower frequency data, with consequent resolution of deeper layers than is possible with SPAC alone. Considering its non-invasive methodology, logistical flexibility, simplicity, applicability, and stability, the SPAC method and its various modified extensions will play an increasingly important role in site effect evaluation. The paper summarizes the fundamental theory of the SPAC method, reviews recent developments, and offers recommendations for future blind studies.

Application of the Spatial Auto-Correlation Method for Shear-Wave Velocity Studies Using Ambient Noise

NASA Astrophysics Data System (ADS)

Asten, M. W.; Hayashi, K.

2018-05-01

Ambient seismic noise or microtremor observations used in spatial auto-correlation (SPAC) array methods consist of a wide frequency range of surface waves from the frequency of about 0.1 Hz to several tens of Hz. The wavelengths (and hence depth sensitivity of such surface waves) allow determination of the site S-wave velocity model from a depth of 1 or 2 m down to a maximum of several kilometres; it is a passive seismic method using only ambient noise as the energy source. Application usually uses a 2D seismic array with a small number of seismometers (generally between 2 and 15) to estimate the phase velocity dispersion curve and hence the S-wave velocity depth profile for the site. A large number of methods have been proposed and used to estimate the dispersion curve; SPAC is the one of the oldest and the most commonly used methods due to its versatility and minimal instrumentation requirements. We show that direct fitting of observed and model SPAC spectra generally gives a superior bandwidth of useable data than does the more common approach of inversion after the intermediate step of constructing an observed dispersion curve. Current case histories demonstrate the method with a range of array types including two-station arrays, L-shaped multi-station arrays, triangular and circular arrays. Array sizes from a few metres to several-km in diameter have been successfully deployed in sites ranging from downtown urban settings to rural and remote desert sites. A fundamental requirement of the method is the ability to average wave propagation over a range of azimuths; this can be achieved with either or both of the wave sources being widely distributed in azimuth, and the use of a 2D array sampling the wave field over a range of azimuths. Several variants of the method extend its applicability to under-sampled data from sparse arrays, the complexity of multiple-mode propagation of energy, and the problem of precise estimation where array geometry departs from an ideal regular array. We find that sparse nested triangular arrays are generally sufficient, and the use of high-density circular arrays is unlikely to be cost-effective in routine applications. We recommend that passive seismic arrays should be the method of first choice when characterizing average S-wave velocity to a depth of 30 m (V s30) and deeper, with active seismic methods such as multichannel analysis of surface waves (MASW) being a complementary method for use if and when conditions so require. The use of computer inversion methodology allows estimation of not only the S-wave velocity profile but also parameter uncertainties in terms of layer thickness and velocity. The coupling of SPAC methods with horizontal/vertical particle motion spectral ratio analysis generally allows use of lower frequency data, with consequent resolution of deeper layers than is possible with SPAC alone. Considering its non-invasive methodology, logistical flexibility, simplicity, applicability, and stability, the SPAC method and its various modified extensions will play an increasingly important role in site effect evaluation. The paper summarizes the fundamental theory of the SPAC method, reviews recent developments, and offers recommendations for future blind studies.

Improved RF Isolation Amplifier

NASA Technical Reports Server (NTRS)

Stevens, G. L.; Macconnell, J.

1985-01-01

Circuit has high reverse isolation and wide bandwidth. Wideband isolation amplifier has low intermodulation distortion and high reverse isolation. Circuit does not require selected or matched components or directional coupling device. Circuit used in applications requiring high reverse isolation such as receiver intermediate-frequency (IF) strips and frequency distribution systems. Also applicable in RF and video signaling.

Novel Devices Using Multifunctional ZnO and Its Nanostructures

DTIC Science & Technology

2008-12-01

bias, the electron density increases to a very high level, and the SAW will propagate with the slower short- circuit velocity, vsc . For intermediate...will propagate at a velocity v, which is between voc and vsc . The value of v will be determined by the charge density, the effective coupling of the

School Improvement through Government Agencies: Loose or Tight Coupling?

ERIC Educational Resources Information Center

Bush, Tony

2017-01-01

In seeking to improve student outcomes, governments may choose to exercise direct control over schools, as in many centralised systems, or to provide frameworks for intermediate bodies to engage in improvement activities. One such body is the National College for School Leadership (NCSL), now the National College for Teaching and Leadership (NCTL)…

Heat capacity of high-purity lanthanum

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

Pan, P.H.; Finnemore, D.K.; Bevolo, A.J.

1980-04-01

A study of the specific heat of high-purity single-phase dhcp La shows that this material is an intrinsic type-II superconductor with a kappa of about 2.4. The temperature dependence of the free energy is characteristic of an intermediate coupling superconductor with 2..delta../k/sub B/T/sub c/ approx. = 3.7.

Reactivity of [K₃(phen)₈][Cu(NPh₂)₂]₃--a possible intermediate in the copper(I)-catalyzed N-arylation of N-phenylaniline.

PubMed

Tseng, Chia-Kai; Lee, Chi-Rung; Tseng, Mei-Chun; Han, Chien-Chung; Shyu, Shin-Guang

2014-05-21

Complex [K3(phen)8][Cu(NPh2)2]3 (1, phen = phenanthroline) was isolated from the catalytic C-N cross coupling reaction based on the CuI-phen-tBuOK catalytic system. Complex 1 can react with 4-iodotoluene to give 4-methyl-N,N-diphenylaniline (3a) in 50% yield (based on all available NPh2(-) ligands of complex 1). In addition, 1 can also work as an effective catalyst for the C-N coupling reactions under the same reaction conditions, indicating that 1 may be an effective intermediate of the catalytic system. In the presence of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO), a radical scavenger, the stoichiometric reaction between complex 1 and 4-iodotoluene was significantly quenched to give a low yield of 12%. The results suggest that the radical path dominates in the reaction, with (phen)KNPh2 as the possible radical source. The structures of 1 and (phen)KNPh2 were both determined by single crystal X-ray diffraction studies.

Crossover behavior of the thermal conductance and Kramers’ transition rate theory

DOE PAGES

Velizhanin, Kirill A.; Sahu, Subin; Chien, Chih -Chun; ...

2015-12-04

Kramers’ theory frames chemical reaction rates in solution as reactants overcoming a barrier in the presence of friction and noise. For weak coupling to the solution, the reaction rate is limited by the rate at which the solution can restore equilibrium after a subset of reactants have surmounted the barrier to become products. For strong coupling, there are always sufficiently energetic reactants. However, the solution returns many of the intermediate states back to the reactants before the product fully forms. Here, we demonstrate that the thermal conductance displays an analogous physical response to the friction and noise that drive themore » heat current through a material or structure. A crossover behavior emerges where the thermal reservoirs dominate the conductance at the extremes and only in the intermediate region are the intrinsic properties of the lattice manifest. Finally, not only does this shed new light on Kramers’ classic turnover problem, this result is significant for the design of devices for thermal management and other applications, as well as the proper simulation of transport at the nanoscale.« less

Measurement of nonlinear optical refraction of composite material based on sapphire with silver by Kerr-lens autocorrelation method.

PubMed

Yu, Xiang-xiang; Wang, Yu-hua

2014-01-13

Silver nanoparticles synthesized in a synthetic sapphire matrix were fabricated by ion implantation using the metal vapor vacuum arc ion source. The optical absorption spectrum of the Ag: Al2O3 composite material has been measured. The analysis of the supercontinuum spectrum displayed the nonlinear refractive property of this kind of sample. Nonlinear optical refraction index was identified at 800 nm excitation using the Kerr-lens autocorrelation (KLAC) technique. The spectrum showed that the material possessed self-defocusing property (n(2) = -1.1 × 10(-15) cm(2)W). The mechanism of nonlinear refraction has been discussed.

Polarization-correlation study of biotissue multifractal structure

NASA Astrophysics Data System (ADS)

Olar, O. I.; Ushenko, A. G.

2003-09-01

This paper presents the results of polarization-correlation study of multifractal collagen structure of physiologically normal and pathologically changed tissues of women"s reproductive sphere and skin. The technique of polarization selection of coherent images of biotissues with further determination of their autocorrelation functions and spectral densities is suggested. The correlation-optical criteria of early diagnostics of appearance of pathological changes in the cases of myometry (forming the germ of fibromyoma) and skin (psoriasis) are determined. This study is directed to investigate the possibilities of recognition of pathological changes of biotissue morphological structure by determining the polarization-dependent autocorrelation functions (ACF) and corresponding spectral densities of tissue coherent images.

Polarization-correlation investigation of biotissue multifractal structure and diagnostics of its pathological change

NASA Astrophysics Data System (ADS)

Angelsky, Oleg V.; Pishak, Vasyl P.; Ushenko, Alexander G.; Burkovets, Dimitry N.; Pishak, Olga V.

2001-05-01

The paper presents the results of polarization-correlation investigation of multifractal collagen structure of physiologically normal and pathologically changed tissues of women's reproductive sphere and of skin. The technique of polarization selection of coherent biotissues' images followed by determination of their autocorrelation functions and spectral densities is suggested. The correlation- optical criteria of early diagnostics of pathological changes' appearance of myometry (forming of the germ of fibromyoma) and of skin (psoriasis) are determined. The present paper examines the possibilities of diagnostics of pathological changes of biotissues' morphological structure by means of determining the polarizationally filtered autocorrelation functions (ACF) and corresponding spectral densities of their coherent images.

Synchronous scattering and diffraction from gold nanotextured surfaces with structure factors

NASA Astrophysics Data System (ADS)

Gu, Min-Jhong; Lee, Ming-Tsang; Huang, Chien-Hsun; Wu, Chi-Chun; Chen, Yu-Bin

2018-05-01

Synchronous scattering and diffraction were demonstrated using reflectance from gold nanotextured surfaces at oblique (θi = 15° and 60°) incidence of wavelength λ = 405 nm. Two samples of unique auto-correlation functions were cost-effectively fabricated. Multiple structure factors of their profiles were confirmed with Fourier expansions. Bi-directional reflectance function (BRDF) from these samples provided experimental proofs. On the other hand, standard deviation of height and unique auto-correlation function of each sample were used to generate surfaces numerically. Comparing their BRDF with those of totally random rough surfaces further suggested that structure factors in profile could reduce specular reflection more than totally random roughness.

Correlation lifetimes of quiet and magnetic granulation from the SOUP instrument on Spacelab 2

NASA Astrophysics Data System (ADS)

Title, A.; Tarbell, T.; Topka, K.; Acton, L.; Duncan, D.; Ferguson, S.; Finch, M.; Frank, Z.; Kelly, G.; Lindgren, R.; Morrill, M.; Pope, T.; Reeves, R.; Rehse, R.; Shine, R.; Simon, G.; Harvey, J.; Leibacher, J.; Livingston, W.; November, L.; Zirker, J.

The time sequences of diffraction limited granulation images obtained by the Solar Optical Universal Polarimeter on Spacelab 2 are presented. The uncorrection autocorrelation limetime in magnetic regions is dominated by the 5-min oscillation. The removal of this oscillation causes the autocorrelation lifetime to increase by more than a factor of 2. The results suggest that a significant fraction of granule lifetimes are terminated by nearby explosions. Horizontal displacements and transverse velocities in the intensity field are measured. Lower limits to the lifetime in the quiet and magnetic sun are set at 440 s and 950 s, respectively.

Correlation lifetimes of quiet and magnetic granulation from the SOUP instrument on Spacelab 2. [Solar Optical Universal Polarimeter

NASA Technical Reports Server (NTRS)

Title, A.; Tarbell, T.; Topka, K.; Acton, L.; Duncan, D.

1988-01-01

The time sequences of diffraction limited granulation images obtained by the Solar Optical Universal Polarimeter on Spacelab 2 are presented. The uncorrection autocorrelation limetime in magnetic regions is dominated by the 5-min oscillation. The removal of this oscillation causes the autocorrelation lifetime to increase by more than a factor of 2. The results suggest that a significant fraction of granule lifetimes are terminated by nearby explosions. Horizontal displacements and transverse velocities in the intensity field are measured. Lower limits to the lifetime in the quiet and magnetic sun are set at 440 s and 950 s, respectively.

A generalization of random matrix theory and its application to statistical physics.

PubMed

Wang, Duan; Zhang, Xin; Horvatic, Davor; Podobnik, Boris; Eugene Stanley, H

2017-02-01

To study the statistical structure of crosscorrelations in empirical data, we generalize random matrix theory and propose a new method of cross-correlation analysis, known as autoregressive random matrix theory (ARRMT). ARRMT takes into account the influence of auto-correlations in the study of cross-correlations in multiple time series. We first analytically and numerically determine how auto-correlations affect the eigenvalue distribution of the correlation matrix. Then we introduce ARRMT with a detailed procedure of how to implement the method. Finally, we illustrate the method using two examples taken from inflation rates for air pressure data for 95 US cities.

An empirical analysis of the distribution of overshoots in a stationary Gaussian stochastic process

NASA Technical Reports Server (NTRS)

Carter, M. C.; Madison, M. W.

1973-01-01

The frequency distribution of overshoots in a stationary Gaussian stochastic process is analyzed. The primary processes involved in this analysis are computer simulation and statistical estimation. Computer simulation is used to simulate stationary Gaussian stochastic processes that have selected autocorrelation functions. An analysis of the simulation results reveals a frequency distribution for overshoots with a functional dependence on the mean and variance of the process. Statistical estimation is then used to estimate the mean and variance of a process. It is shown that for an autocorrelation function, the mean and the variance for the number of overshoots, a frequency distribution for overshoots can be estimated.

Dynamical analyses of the time series for three foreign exchange rates

NASA Astrophysics Data System (ADS)

Kim, Sehyun; Kim, Soo Yong; Jung, Jae-Won; Kim, Kyungsik

2012-05-01

In this study, we investigate the multifractal properties of three foreign exchange rates (USD-KRW, USD-JPY, and EUR-USD) that are quoted with different economic scales. We estimate and analyze both the generalized Hurst exponent and the autocorrelation function in three foreign exchange rates. The USD-KRW is shown to have the strongest of the Hurst exponents when compared with the other two foreign exchange rates. In particular, the autocorrelation function of the USD-KRW has the largest memory behavior among three foreign exchange rates. It also exhibits a long-memory property in the first quarter, more than those in the other quarters.

Predicting the potential distribution of the amphibian pathogen Batrachochytrium dendrobatidis in East and Southeast Asia.

PubMed

Moriguchi, Sachiko; Tominaga, Atsushi; Irwin, Kelly J; Freake, Michael J; Suzuki, Kazutaka; Goka, Koichi

2015-04-08

Batrachochytrium dendrobatidis (Bd) is the pathogen responsible for chytridiomycosis, a disease that is associated with a worldwide amphibian population decline. In this study, we predicted the potential distribution of Bd in East and Southeast Asia based on limited occurrence data. Our goal was to design an effective survey area where efforts to detect the pathogen can be focused. We generated ecological niche models using the maximum-entropy approach, with alleviation of multicollinearity and spatial autocorrelation. We applied eigenvector-based spatial filters as independent variables, in addition to environmental variables, to resolve spatial autocorrelation, and compared the model's accuracy and the degree of spatial autocorrelation with those of a model estimated using only environmental variables. We were able to identify areas of high suitability for Bd with accuracy. Among the environmental variables, factors related to temperature and precipitation were more effective in predicting the potential distribution of Bd than factors related to land use and cover type. Our study successfully predicted the potential distribution of Bd in East and Southeast Asia. This information should now be used to prioritize survey areas and generate a surveillance program to detect the pathogen.

Daily diaries of respiratory symptoms and air pollution: Methodological issues and results

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

Schwartz, J.; Wypij, D.; Dockery D.

1991-01-01

Daily diaries of respiratory symptoms are a powerful technique for detecting acute effects of air pollution exposure. While conceptually simple, these diary studies can be difficult to analyze. The daily symptom rates are highly correlated, even after adjustment for covariates, and this lack of independence must be considered in the analysis. Possible approaches include the use of incidence instead of prevalence rates and autoregressive models. Heterogeneity among subjects also induces dependencies in the data. These can be addressed by stratification and by two-stage models such as those developed by Korn and Whittemore. These approaches have been applied to two datamore » sets: a cohort of school children participating in the Harvard Six Cities Study and a cohort of student nurses in Los Angeles. Both data sets provide evidence of autocorrelation and heterogeneity. Controlling for autocorrelation corrects the precision estimates, and because diary data are usually positively autocorrelated, this leads to larger variance estimates. Controlling for heterogeneity among subjects appears to increase the effect sizes for air pollution exposure. Preliminary results indicate associations between sulfur dioxide and cough incidence in children and between nitrogen dioxide and phlegm incidence in student nurses.« less

A new estimator method for GARCH models

NASA Astrophysics Data System (ADS)

Onody, R. N.; Favaro, G. M.; Cazaroto, E. R.

2007-06-01

The GARCH (p, q) model is a very interesting stochastic process with widespread applications and a central role in empirical finance. The Markovian GARCH (1, 1) model has only 3 control parameters and a much discussed question is how to estimate them when a series of some financial asset is given. Besides the maximum likelihood estimator technique, there is another method which uses the variance, the kurtosis and the autocorrelation time to determine them. We propose here to use the standardized 6th moment. The set of parameters obtained in this way produces a very good probability density function and a much better time autocorrelation function. This is true for both studied indexes: NYSE Composite and FTSE 100. The probability of return to the origin is investigated at different time horizons for both Gaussian and Laplacian GARCH models. In spite of the fact that these models show almost identical performances with respect to the final probability density function and to the time autocorrelation function, their scaling properties are, however, very different. The Laplacian GARCH model gives a better scaling exponent for the NYSE time series, whereas the Gaussian dynamics fits better the FTSE scaling exponent.

A New Methodology of Spatial Cross-Correlation Analysis

PubMed Central

Chen, Yanguang

2015-01-01

Spatial correlation modeling comprises both spatial autocorrelation and spatial cross-correlation processes. The spatial autocorrelation theory has been well-developed. It is necessary to advance the method of spatial cross-correlation analysis to supplement the autocorrelation analysis. This paper presents a set of models and analytical procedures for spatial cross-correlation analysis. By analogy with Moran’s index newly expressed in a spatial quadratic form, a theoretical framework is derived for geographical cross-correlation modeling. First, two sets of spatial cross-correlation coefficients are defined, including a global spatial cross-correlation coefficient and local spatial cross-correlation coefficients. Second, a pair of scatterplots of spatial cross-correlation is proposed, and the plots can be used to visually reveal the causality behind spatial systems. Based on the global cross-correlation coefficient, Pearson’s correlation coefficient can be decomposed into two parts: direct correlation (partial correlation) and indirect correlation (spatial cross-correlation). As an example, the methodology is applied to the relationships between China’s urbanization and economic development to illustrate how to model spatial cross-correlation phenomena. This study is an introduction to developing the theory of spatial cross-correlation, and future geographical spatial analysis might benefit from these models and indexes. PMID:25993120

A new methodology of spatial cross-correlation analysis.

PubMed

Chen, Yanguang

2015-01-01

Spatial correlation modeling comprises both spatial autocorrelation and spatial cross-correlation processes. The spatial autocorrelation theory has been well-developed. It is necessary to advance the method of spatial cross-correlation analysis to supplement the autocorrelation analysis. This paper presents a set of models and analytical procedures for spatial cross-correlation analysis. By analogy with Moran's index newly expressed in a spatial quadratic form, a theoretical framework is derived for geographical cross-correlation modeling. First, two sets of spatial cross-correlation coefficients are defined, including a global spatial cross-correlation coefficient and local spatial cross-correlation coefficients. Second, a pair of scatterplots of spatial cross-correlation is proposed, and the plots can be used to visually reveal the causality behind spatial systems. Based on the global cross-correlation coefficient, Pearson's correlation coefficient can be decomposed into two parts: direct correlation (partial correlation) and indirect correlation (spatial cross-correlation). As an example, the methodology is applied to the relationships between China's urbanization and economic development to illustrate how to model spatial cross-correlation phenomena. This study is an introduction to developing the theory of spatial cross-correlation, and future geographical spatial analysis might benefit from these models and indexes.

Spatial Autocorrelation Approaches to Testing Residuals from Least Squares Regression

PubMed Central

Chen, Yanguang

2016-01-01

In geo-statistics, the Durbin-Watson test is frequently employed to detect the presence of residual serial correlation from least squares regression analyses. However, the Durbin-Watson statistic is only suitable for ordered time or spatial series. If the variables comprise cross-sectional data coming from spatial random sampling, the test will be ineffectual because the value of Durbin-Watson’s statistic depends on the sequence of data points. This paper develops two new statistics for testing serial correlation of residuals from least squares regression based on spatial samples. By analogy with the new form of Moran’s index, an autocorrelation coefficient is defined with a standardized residual vector and a normalized spatial weight matrix. Then by analogy with the Durbin-Watson statistic, two types of new serial correlation indices are constructed. As a case study, the two newly presented statistics are applied to a spatial sample of 29 China’s regions. These results show that the new spatial autocorrelation models can be used to test the serial correlation of residuals from regression analysis. In practice, the new statistics can make up for the deficiencies of the Durbin-Watson test. PMID:26800271