The Role of Ocean and Atmospheric Heat Transport in the Arctic Amplification

NASA Astrophysics Data System (ADS)

Vargas Martes, R. M.; Kwon, Y. O.; Furey, H. H.

2017-12-01

Observational data and climate model projections have suggested that the Arctic region is warming around twice faster than the rest of the globe, which has been referred as the Arctic Amplification (AA). While the local feedbacks, e.g. sea ice-albedo feedback, are often suggested as the primary driver of AA by previous studies, the role of meridional heat transport by ocean and atmosphere is less clear. This study uses the Community Earth System Model version 1 Large Ensemble simulation (CESM1-LE) to seek deeper understanding of the role meridional oceanic and atmospheric heat transports play in AA. The simulation consists of 40 ensemble members with the same physics and external forcing using a single fully coupled climate model. Each ensemble member spans two time periods; the historical period from 1920 to 2005 using the Coupled Model Intercomparison Project Phase 5 (CMIP5) historical forcing and the future period from 2006 to 2100 using the CMIP5 Representative Concentration Pathways 8.5 (RCP8.5) scenario. Each of the ensemble members are initialized with slightly different air temperatures. As the CESM1-LE uses a single model unlike the CMIP5 multi-model ensemble, the internal variability and the externally forced components can be separated more clearly. The projections are calculated by comparing the period 2081-2100 relative to the time period 2001-2020. The CESM1-LE projects an AA of 2.5-2.8 times faster than the global average, which is within the range of those from the CMIP5 multi-model ensemble. However, the spread of AA from the CESM1-LE, which is attributed to the internal variability, is 2-3 times smaller than that of the CMIP5 ensemble, which may also include the inter-model differences. CESM1LE projects a decrease in the atmospheric heat transport into the Arctic and an increase in the oceanic heat transport. The atmospheric heat transport is further decomposed into moisture transport and dry static energy transport. Also, the oceanic heat transport is decomposed into the Pacific and Atlantic contributions.

An ensemble and single-molecule fluorescence microscopy investigation of phase-separated monolayer films stained with Nile Red.

PubMed

Lu, Yin; Porterfield, Robyn; Thunder, Terri; Paige, Matthew F

2011-01-01

Phase-separated Langmuir-Blodgett monolayer films prepared from mixtures of arachidic acid (C19H39COOH) and perfluorotetradecanoic acid (C13F27COOH) were stained via spin-casting with the polarity sensitive phenoxazine dye Nile Red, and characterized using a combination of ensemble and single-molecule fluorescence microscopy measurements. Ensemble fluorescence microscopy and spectromicroscopy showed that Nile Red preferentially associated with the hydrogenated domains of the phase-separated films, and was strongly fluorescent in these areas of the film. These measurements, in conjunction with single-molecule fluorescence imaging experiments, also indicated that a small sub-population of dye molecules localizes on the perfluorinated regions of the sample, but that this sub-population is spectroscopically indistinguishable from that associated with the hydrogenated domains. The relative importance of selective dye adsorption and local polarity sensitivity of Nile Red for staining applications in phase-separated LB films as well as in cellular environments is discussed in context of the experimental results. Copyright © 2010 Elsevier B.V. All rights reserved.

A Nonlinear Model for Hippocampal Cognitive Prosthesis: Memory Facilitation by Hippocampal Ensemble Stimulation

PubMed Central

Hampson, Robert E.; Song, Dong; Chan, Rosa H.M.; Sweatt, Andrew J.; Riley, Mitchell R.; Gerhardt, Gregory A.; Shin, Dae C.; Marmarelis, Vasilis Z.; Berger, Theodore W.; Deadwyler, Samuel A.

2012-01-01

Collaborative investigations have characterized how multineuron hippocampal ensembles encode memory necessary for subsequent successful performance by rodents in a delayed nonmatch to sample (DNMS) task and utilized that information to provide the basis for a memory prosthesis to enhance performance. By employing a unique nonlinear dynamic multi-input/multi-output (MIMO) model, developed and adapted to hippocampal neural ensemble firing patterns derived from simultaneous recorded CA1 and CA3 activity, it was possible to extract information encoded in the sample phase necessary for successful performance in the nonmatch phase of the task. The extension of this MIMO model to online delivery of electrical stimulation delivered to the same recording loci that mimicked successful CA1 firing patterns, provided the means to increase levels of performance on a trial-by-trial basis. Inclusion of several control procedures provides evidence for the specificity of effective MIMO model generated patterns of electrical stimulation. Increased utility of the MIMO model as a prosthesis device was exhibited by the demonstration of cumulative increases in DNMS task performance with repeated MIMO stimulation over many sessions on both stimulation and nonstimulation trials, suggesting overall system modification with continued exposure. Results reported here are compatible with and extend prior demonstrations and further support the candidacy of the MIMO model as an effective cortical prosthesis. PMID:22438334

Stability and Noise-induced Transitions in an Ensemble of Nonlocally Coupled Chaotic Maps

NASA Astrophysics Data System (ADS)

Bukh, Andrei V.; Slepnev, Andrei V.; Anishchenko, Vadim S.; Vadivasova, Tatiana E.

2018-05-01

The influence of noise on chimera states arising in ensembles of nonlocally coupled chaotic maps is studied. There are two types of chimera structures that can be obtained in such ensembles: phase and amplitude chimera states. In this work, a series of numerical experiments is carried out to uncover the impact of noise on both types of chimeras. The noise influence on a chimera state in the regime of periodic dynamics results in the transition to chaotic dynamics. At the same time, the transformation of incoherence clusters of the phase chimera to incoherence clusters of the amplitude chimera occurs. Moreover, it is established that the noise impact may result in the appearance of a cluster with incoherent behavior in the middle of a coherence cluster.

Prediction of North Pacific Height Anomalies During Strong Madden-Julian Oscillation Events

NASA Astrophysics Data System (ADS)

Kai-Chih, T.; Barnes, E. A.; Maloney, E. D.

2017-12-01

The Madden Julian Oscillation (MJO) creates strong variations in extratropical atmospheric circulations that have important implications for subseasonal-to-seasonal prediction. In particular, certain MJO phases are characterized by a consistent modulation of geopotential height in the North Pacific and adjacent regions across different MJO events. Until recently, only limited research has examined the relationship between these robust MJO tropical-extratropical teleconnections and model prediction skill. In this study, reanalysis data (MERRA and ERA-Interim) and ECMWF ensemble hindcasts are used to demonstrate that robust teleconnections in specific MJO phases and time lags are also characterized by excellent agreement in the prediction of geopotential height anoma- lies across model ensemble members at forecast leads of up to 3 weeks. These periods of enhanced prediction capabilities extend the possibility for skillful extratropical weather prediction beyond traditional 10-13 day limits. Furthermore, we also examine the phase dependency of teleconnection robustness by using Linear Baroclinic Model (LBM) and the result is consistent with the ensemble hindcasts : the anomalous heating of MJO phase 2 (phase 6) can consistently generate positive (negative) geopotential height anomalies around the extratropical Pacific with a lead of 15-20 days, while other phases are more sensitive to the variaion of the mean state.

Evaluation of Multi-Model Ensemble System for Seasonal and Monthly Prediction

NASA Astrophysics Data System (ADS)

Zhang, Q.; Van den Dool, H. M.

2013-12-01

Since August 2011, the realtime seasonal forecasts of U.S. National Multi-Model Ensemble (NMME) have been made on 8th of each month by NCEP Climate Prediction Center (CPC). During the first year, the participating models were NCEP/CFSv1&2, GFDL/CM2.2, NCAR/U.Miami/COLA/CCSM3, NASA/GEOS5, IRI/ ECHAM-a & ECHAM-f for the realtime NMME forecast. The Canadian Meteorological Center CanCM3 and CM4 replaced the CFSv1 and IRI's models in the second year. The NMME team at CPC collects three variables, including precipitation, 2-meter temperature and sea surface temperature from each modeling center on a 1x1 global grid, removes systematic errors, makes the grand ensemble mean with equal weight for each model and constructs a probability forecast with equal weight for each member. The team then provides the NMME forecast to the operational CPC forecaster responsible for the seasonal and monthly outlook each month. Verification of the seasonal and monthly prediction from NMME is conducted by calculating the anomaly correlation (AC) from the 30-year hindcasts (1982-2011) of individual model and NMME ensemble. The motivation of this study is to provide skill benchmarks for future improvements of the NMME seasonal and monthly prediction system. The experimental (Phase I) stage of the project already supplies routine guidance to users of the NMME forecasts.

Microcanonical thermodynamics and statistical fragmentation of dissipative systems. The topological structure of the N-body phase space

NASA Astrophysics Data System (ADS)

Gross, D. H. E.

1997-01-01

This review is addressed to colleagues working in different fields of physics who are interested in the concepts of microcanonical thermodynamics, its relation and contrast to ordinary, canonical or grandcanonical thermodynamics, and to get a first taste of the wide area of new applications of thermodynamical concepts like hot nuclei, hot atomic clusters and gravitating systems. Microcanonical thermodynamics describes how the volume of the N-body phase space depends on the globally conserved quantities like energy, angular momentum, mass, charge, etc. Due to these constraints the microcanonical ensemble can behave quite differently from the conventional, canonical or grandcanonical ensemble in many important physical systems. Microcanonical systems become inhomogeneous at first-order phase transitions, or with rising energy, or with external or internal long-range forces like Coulomb, centrifugal or gravitational forces. Thus, fragmentation of the system into a spatially inhomogeneous distribution of various regions of different densities and/or of different phases is a genuine characteristic of the microcanonical ensemble. In these cases which are realized by the majority of realistic systems in nature, the microcanonical approach is the natural statistical description. We investigate this most fundamental form of thermodynamics in four different nontrivial physical cases: (I) Microcanonical phase transitions of first and second order are studied within the Potts model. The total energy per particle is a nonfluctuating order parameter which controls the phase which the system is in. In contrast to the canonical form the microcanonical ensemble allows to tune the system continuously from one phase to the other through the region of coexisting phases by changing the energy smoothly. The configurations of coexisting phases carry important informations about the nature of the phase transition. This is more remarkable as the canonical ensemble is blind against these configurations. It is shown that the three basic quantities which specify a phase transition of first order - Transition temperature, latent heat, and interphase surface entropy - can be well determined for finite systems from the caloric equation of state T( E) in the coexistence region. Their values are already for a lattice of only ~ 30 ∗ 30 spins close to the ones of the corresponding infinite system. The significance of the backbending of the caloric equation of state T( E) is clarified. It is the signal for a phase transition of first order in a finite isolated system. (II) Fragmentation is shown to be a specific and generic phase transition of finite systems. The caloric equation of state T( E) for hot nuclei is calculated. The phase transition towards fragmentation can unambiguously be identified by the anomalies in T( E). As microcanonical thermodynamics is a full N-body theory it determines all many-body correlations as well. Consequently, various statistical multi-fragment correlations are investigated which give insight into the details of the equilibration mechanism. (III) Fragmentation of neutral and multiply charged atomic clusters is the next example of a realistic application of microcanonical thermodynamics. Our simulation method, microcanonical Metropolis Monte Carlo, combines the explicit microscopic treatment of the fragmentational degrees of freedom with the implicit treatment of the internal degrees of freedom of the fragments described by the experimental bulk specific heat. This micro-macro approach allows us to study the fragmentation of also larger fragments. Characteristic details of the fission of multiply charged metal clusters find their explanation by the different bulk properties. (IV) Finally, the fragmentation of strongly rotating nuclei is discussed as an example for a microcanonical ensemble under the action of a two-dimensional repulsive force.

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

PubMed

Li, Wenjin

2018-02-28

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

Continuous Easy-Plane Deconfined Phase Transition on the Kagome Lattice

NASA Astrophysics Data System (ADS)

Zhang, Xue-Feng; He, Yin-Chen; Eggert, Sebastian; Moessner, Roderich; Pollmann, Frank

2018-03-01

We use large scale quantum Monte Carlo simulations to study an extended Hubbard model of hard core bosons on the kagome lattice. In the limit of strong nearest-neighbor interactions at 1 /3 filling, the interplay between frustration and quantum fluctuations leads to a valence bond solid ground state. The system undergoes a quantum phase transition to a superfluid phase as the interaction strength is decreased. It is still under debate whether the transition is weakly first order or represents an unconventional continuous phase transition. We present a theory in terms of an easy plane noncompact C P1 gauge theory describing the phase transition at 1 /3 filling. Utilizing large scale quantum Monte Carlo simulations with parallel tempering in the canonical ensemble up to 15552 spins, we provide evidence that the phase transition is continuous at exactly 1 /3 filling. A careful finite size scaling analysis reveals an unconventional scaling behavior hinting at deconfined quantum criticality.

Correlated Hopping in the 1D Falicov--Kimball Model

NASA Astrophysics Data System (ADS)

Gajek, Z.; Lemanski, R.

2001-10-01

Ground state phase diagrams in the canonical ensemble of the one-dimensional Falicov-Kimball Model (FKM) with the correlated hopping are presented for several values of the model parameters. As compare to the conventional FKM, the diagrams exhibit a loss of the particle--hole symmetry.

Similarity Assessment of Land Surface Model Outputs in the North American Land Data Assimilation System

NASA Astrophysics Data System (ADS)

Kumar, Sujay V.; Wang, Shugong; Mocko, David M.; Peters-Lidard, Christa D.; Xia, Youlong

2017-11-01

Multimodel ensembles are often used to produce ensemble mean estimates that tend to have increased simulation skill over any individual model output. If multimodel outputs are too similar, an individual LSM would add little additional information to the multimodel ensemble, whereas if the models are too dissimilar, it may be indicative of systematic errors in their formulations or configurations. The article presents a formal similarity assessment of the North American Land Data Assimilation System (NLDAS) multimodel ensemble outputs to assess their utility to the ensemble, using a confirmatory factor analysis. Outputs from four NLDAS Phase 2 models currently running in operations at NOAA/NCEP and four new/upgraded models that are under consideration for the next phase of NLDAS are employed in this study. The results show that the runoff estimates from the LSMs were most dissimilar whereas the models showed greater similarity for root zone soil moisture, snow water equivalent, and terrestrial water storage. Generally, the NLDAS operational models showed weaker association with the common factor of the ensemble and the newer versions of the LSMs showed stronger association with the common factor, with the model similarity increasing at longer time scales. Trade-offs between the similarity metrics and accuracy measures indicated that the NLDAS operational models demonstrate a larger span in the similarity-accuracy space compared to the new LSMs. The results of the article indicate that simultaneous consideration of model similarity and accuracy at the relevant time scales is necessary in the development of multimodel ensemble.

A method to encapsulate model structural uncertainty in ensemble projections of future climate: EPIC v1.0

NASA Astrophysics Data System (ADS)

Lewis, Jared; Bodeker, Greg E.; Kremser, Stefanie; Tait, Andrew

2017-12-01

A method, based on climate pattern scaling, has been developed to expand a small number of projections of fields of a selected climate variable (X) into an ensemble that encapsulates a wide range of indicative model structural uncertainties. The method described in this paper is referred to as the Ensemble Projections Incorporating Climate model uncertainty (EPIC) method. Each ensemble member is constructed by adding contributions from (1) a climatology derived from observations that represents the time-invariant part of the signal; (2) a contribution from forced changes in X, where those changes can be statistically related to changes in global mean surface temperature (Tglobal); and (3) a contribution from unforced variability that is generated by a stochastic weather generator. The patterns of unforced variability are also allowed to respond to changes in Tglobal. The statistical relationships between changes in X (and its patterns of variability) and Tglobal are obtained in a training phase. Then, in an implementation phase, 190 simulations of Tglobal are generated using a simple climate model tuned to emulate 19 different global climate models (GCMs) and 10 different carbon cycle models. Using the generated Tglobal time series and the correlation between the forced changes in X and Tglobal, obtained in the training phase, the forced change in the X field can be generated many times using Monte Carlo analysis. A stochastic weather generator is used to generate realistic representations of weather which include spatial coherence. Because GCMs and regional climate models (RCMs) are less likely to correctly represent unforced variability compared to observations, the stochastic weather generator takes as input measures of variability derived from observations, but also responds to forced changes in climate in a way that is consistent with the RCM projections. This approach to generating a large ensemble of projections is many orders of magnitude more computationally efficient than running multiple GCM or RCM simulations. Such a large ensemble of projections permits a description of a probability density function (PDF) of future climate states rather than a small number of individual story lines within that PDF, which may not be representative of the PDF as a whole; the EPIC method largely corrects for such potential sampling biases. The method is useful for providing projections of changes in climate to users wishing to investigate the impacts and implications of climate change in a probabilistic way. A web-based tool, using the EPIC method to provide probabilistic projections of changes in daily maximum and minimum temperatures for New Zealand, has been developed and is described in this paper.

Learning disordered topological phases by statistical recovery of symmetry

NASA Astrophysics Data System (ADS)

Yoshioka, Nobuyuki; Akagi, Yutaka; Katsura, Hosho

2018-05-01

We apply the artificial neural network in a supervised manner to map out the quantum phase diagram of disordered topological superconductors in class DIII. Given the disorder that keeps the discrete symmetries of the ensemble as a whole, translational symmetry which is broken in the quasiparticle distribution individually is recovered statistically by taking an ensemble average. By using this, we classify the phases by the artificial neural network that learned the quasiparticle distribution in the clean limit and show that the result is totally consistent with the calculation by the transfer matrix method or noncommutative geometry approach. If all three phases, namely the Z2, trivial, and thermal metal phases, appear in the clean limit, the machine can classify them with high confidence over the entire phase diagram. If only the former two phases are present, we find that the machine remains confused in a certain region, leading us to conclude the detection of the unknown phase which is eventually identified as the thermal metal phase.

Copenhagen's single system premise prevents a unified view of integer and fractional quantum hall effect

NASA Astrophysics Data System (ADS)

Post, Evert Jan

1999-05-01

This essay presents conclusive evidence of the impermissibility of Copenhagen's single system interpretation of the Schroedinger process. The latter needs to be viewed as a tool exclusively describing phase and orientation randomized ensembles and is not be used for isolated single systems. Asymptotic closeness of single system and ensemble behavior and the rare nature of true single system manifestations have prevented a definitive identification of this Copenhagen deficiency over the past three quarter century. Quantum uncertainty so becomes a basic trade mark of phase and orientation disordered ensembles. The ensuing void of usable single system tools opens a new inquiry for tools without statistical connotations. Three, in part already known, period integrals here identified as flux, charge and action counters emerge as diffeo-4 invariant tools fully compatible with the demands of the general theory of relativity. The discovery of the quantum Hall effect has been instrumental in forcing a distinction between ensemble disorder as in the normal Hall effect versus ensemble order in the plateau states. Since the order of the latter permits a view of the plateau states as a macro- or meso-scopic single system, the period integral description applies, yielding a straightforward unified description of integer and fractional quantum Hall effects.

Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

DOE PAGES

Malolepsza, Edyta; Secor, Maxim; Keyes, Tom

2015-09-23

A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed for simulating first-order phase transitions. The properties of the isobaric gREM ensemble are discussed and a study is presented of the liquid-vapor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. As a result, phase diagrams, critical parameters, and a law of corresponding states are obtained.

Precise single-qubit control of the reflection phase of a photon mediated by a strongly-coupled ancilla–cavity system

NASA Astrophysics Data System (ADS)

Motzoi, F.; Mølmer, K.

2018-05-01

We propose to use the interaction between a single qubit atom and a surrounding ensemble of three level atoms to control the phase of light reflected by an optical cavity. Our scheme employs an ensemble dark resonance that is perturbed by the qubit atom to yield a single-atom single photon gate. We show here that off-resonant excitation towards Rydberg states with strong dipolar interactions offers experimentally-viable regimes of operations with low errors (in the 10‑3 range) as required for fault-tolerant optical-photon, gate-based quantum computation. We also propose and analyze an implementation within microwave circuit-QED, where a strongly-coupled ancilla superconducting qubit can be used in the place of the atomic ensemble to provide high-fidelity coupling to microwave photons.

Using ensemble models to identify and apportion heavy metal pollution sources in agricultural soils on a local scale.

PubMed

Wang, Qi; Xie, Zhiyi; Li, Fangbai

2015-11-01

This study aims to identify and apportion multi-source and multi-phase heavy metal pollution from natural and anthropogenic inputs using ensemble models that include stochastic gradient boosting (SGB) and random forest (RF) in agricultural soils on the local scale. The heavy metal pollution sources were quantitatively assessed, and the results illustrated the suitability of the ensemble models for the assessment of multi-source and multi-phase heavy metal pollution in agricultural soils on the local scale. The results of SGB and RF consistently demonstrated that anthropogenic sources contributed the most to the concentrations of Pb and Cd in agricultural soils in the study region and that SGB performed better than RF. Copyright © 2015 Elsevier Ltd. All rights reserved.

The interplay of biomolecules and water at the origin of the active behavior of living organisms

NASA Astrophysics Data System (ADS)

Del Giudice, E.; Stefanini, P.; Tedeschi, A.; Vitiello, G.

2011-12-01

It is shown that the main component of living matter, namely liquid water, is not an ensemble of independent molecules but an ensemble of phase correlated molecules kept in tune by an electromagnetic (e.m) field trapped in the ensemble. This field and the correlated potential govern the interaction among biomolecules suspended in water and are in turn affected by the chemical interactions of molecules. In particular, the phase of the coherent fields appears to play an important role in this dynamics. Recent experiments reported by the Montagnier group seem to corroborate this theory. Some features of the dynamics of human organisms, as reported by psychotherapy, holistic medicine and Eastern traditions, are analyzed in this frame and could find a rationale in this context.

Generalized ensemble method applied to study systems with strong first order transitions

DOE PAGES

Malolepsza, E.; Kim, J.; Keyes, T.

2015-09-28

At strong first-order phase transitions, the entropy versus energy or, at constant pressure, enthalpy, exhibits convex behavior, and the statistical temperature curve correspondingly exhibits an S-loop or back-bending. In the canonical and isothermal-isobaric ensembles, with temperature as the control variable, the probability density functions become bimodal with peaks localized outside of the S-loop region. Inside, states are unstable, and as a result simulation of equilibrium phase coexistence becomes impossible. To overcome this problem, a method was proposed by Kim, Keyes and Straub, where optimally designed generalized ensemble sampling was combined with replica exchange, and denoted generalized replica exchange method (gREM).more » This new technique uses parametrized effective sampling weights that lead to a unimodal energy distribution, transforming unstable states into stable ones. In the present study, the gREM, originally developed as a Monte Carlo algorithm, was implemented to work with molecular dynamics in an isobaric ensemble and coded into LAMMPS, a highly optimized open source molecular simulation package. Lastly, the method is illustrated in a study of the very strong solid/liquid transition in water.« less

Equilibrium energy spectrum of point vortex motion with remarks on ensemble choice and ergodicity

NASA Astrophysics Data System (ADS)

Esler, J. G.

2017-01-01

The dynamics and statistical mechanics of N chaotically evolving point vortices in the doubly periodic domain are revisited. The selection of the correct microcanonical ensemble for the system is first investigated. The numerical results of Weiss and McWilliams [Phys. Fluids A 3, 835 (1991), 10.1063/1.858014], who argued that the point vortex system with N =6 is nonergodic because of an apparent discrepancy between ensemble averages and dynamical time averages, are shown to be due to an incorrect ensemble definition. When the correct microcanonical ensemble is sampled, accounting for the vortex momentum constraint, time averages obtained from direct numerical simulation agree with ensemble averages within the sampling error of each calculation, i.e., there is no numerical evidence for nonergodicity. Further, in the N →∞ limit it is shown that the vortex momentum no longer constrains the long-time dynamics and therefore that the correct microcanonical ensemble for statistical mechanics is that associated with the entire constant energy hypersurface in phase space. Next, a recently developed technique is used to generate an explicit formula for the density of states function for the system, including for arbitrary distributions of vortex circulations. Exact formulas for the equilibrium energy spectrum, and for the probability density function of the energy in each Fourier mode, are then obtained. Results are compared with a series of direct numerical simulations with N =50 and excellent agreement is found, confirming the relevance of the results for interpretation of quantum and classical two-dimensional turbulence.

A brief history of the introduction of generalized ensembles to Markov chain Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Berg, Bernd A.

2017-03-01

The most efficient weights for Markov chain Monte Carlo calculations of physical observables are not necessarily those of the canonical ensemble. Generalized ensembles, which do not exist in nature but can be simulated on computers, lead often to a much faster convergence. In particular, they have been used for simulations of first order phase transitions and for simulations of complex systems in which conflicting constraints lead to a rugged free energy landscape. Starting off with the Metropolis algorithm and Hastings' extension, I present a minireview which focuses on the explosive use of generalized ensembles in the early 1990s. Illustrations are given, which range from spin models to peptides.

Single Aerosol Particle Studies Using Optical Trapping Raman And Cavity Ringdown Spectroscopy

NASA Astrophysics Data System (ADS)

Gong, Z.; Wang, C.; Pan, Y. L.; Videen, G.

2017-12-01

Due to the physical and chemical complexity of aerosol particles and the interdisciplinary nature of aerosol science that involves physics, chemistry, and biology, our knowledge of aerosol particles is rather incomplete; our current understanding of aerosol particles is limited by averaged (over size, composition, shape, and orientation) and/or ensemble (over time, size, and multi-particles) measurements. Physically, single aerosol particles are the fundamental units of any large aerosol ensembles. Chemically, single aerosol particles carry individual chemical components (properties and constituents) in particle ensemble processes. Therefore, the study of single aerosol particles can bridge the gap between aerosol ensembles and bulk/surface properties and provide a hierarchical progression from a simple benchmark single-component system to a mixed-phase multicomponent system. A single aerosol particle can be an effective reactor to study heterogeneous surface chemistry in multiple phases. Latest technological advances provide exciting new opportunities to study single aerosol particles and to further develop single aerosol particle instrumentation. We present updates on our recent studies of single aerosol particles optically trapped in air using the optical-trapping Raman and cavity ringdown spectroscopy.

A new transform for the analysis of complex fractionated atrial electrograms

PubMed Central

2011-01-01

Background Representation of independent biophysical sources using Fourier analysis can be inefficient because the basis is sinusoidal and general. When complex fractionated atrial electrograms (CFAE) are acquired during atrial fibrillation (AF), the electrogram morphology depends on the mix of distinct nonsinusoidal generators. Identification of these generators using efficient methods of representation and comparison would be useful for targeting catheter ablation sites to prevent arrhythmia reinduction. Method A data-driven basis and transform is described which utilizes the ensemble average of signal segments to identify and distinguish CFAE morphologic components and frequencies. Calculation of the dominant frequency (DF) of actual CFAE, and identification of simulated independent generator frequencies and morphologies embedded in CFAE, is done using a total of 216 recordings from 10 paroxysmal and 10 persistent AF patients. The transform is tested versus Fourier analysis to detect spectral components in the presence of phase noise and interference. Correspondence is shown between ensemble basis vectors of highest power and corresponding synthetic drivers embedded in CFAE. Results The ensemble basis is orthogonal, and efficient for representation of CFAE components as compared with Fourier analysis (p ≤ 0.002). When three synthetic drivers with additive phase noise and interference were decomposed, the top three peaks in the ensemble power spectrum corresponded to the driver frequencies more closely as compared with top Fourier power spectrum peaks (p ≤ 0.005). The synthesized drivers with phase noise and interference were extractable from their corresponding ensemble basis with a mean error of less than 10%. Conclusions The new transform is able to efficiently identify CFAE features using DF calculation and by discerning morphologic differences. Unlike the Fourier transform method, it does not distort CFAE signals prior to analysis, and is relatively robust to jitter in periodic events. Thus the ensemble method can provide a useful alternative for quantitative characterization of CFAE during clinical study. PMID:21569421

Maxwell's equal area law for black holes in power Maxwell invariant

NASA Astrophysics Data System (ADS)

Li, Huai-Fan; Guo, Xiong-ying; Zhao, Hui-Hua; Zhao, Ren

2017-08-01

In this paper, we consider the phase transition of black hole in power Maxwell invariant by means of Maxwell's equal area law. First, we review and study the analogy of nonlinear charged black hole solutions with the Van der Waals gas-liquid system in the extended phase space, and obtain isothermal P- v diagram. Then, using the Maxwell's equal area law we study the phase transition of AdS black hole with different temperatures. Finally, we extend the method to the black hole in the canonical (grand canonical) ensemble in which charge (potential) is fixed at infinity. Interestingly, we find the phase transition occurs in the both ensembles. We also study the effect of the parameters of the black hole on the two-phase coexistence. The results show that the black hole may go through a small-large phase transition similar to those of usual non-gravity thermodynamic systems.

Spherical cluster ensembles with fractal structure in LaSrMnO: New form of self-organization in solids

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

Okunev, V. D.; Samoilenko, Z. A.; Burkhovetski, V. V.

The growth of La{sub 0.7}Sr{sub 0.3}MnO{sub 3} films in magnetron plasma, in special conditions, leads to the appearance of ensembles of micron-sized spherical crystalline clusters with fractal structure, which we consider to be a new form of self-organization in solids. Each ensemble contains 10{sup 5}-10{sup 6} elementary clusters, 100-250 A in diameter. Interaction of the clusters in the ensemble is realized through the interatomic chemical bonds, intrinsic to the manganites. Integration of peripheral areas of interacting clusters results in the formation of common intercluster medium in the ensemble. We argue that the ensembles with fractal structure built into paramagnetic disorderedmore » matrix have ferromagnetic properties. Absence of sharp borders between elementary clusters and the presence of common intercluster medium inside each ensemble permits to rearrange magnetic order and to change the volume of the ferromagnetic phase, providing automatically a high sensitivity of the material to the external field.« less

Exactly solvable random graph ensemble with extensively many short cycles

NASA Astrophysics Data System (ADS)

Aguirre López, Fabián; Barucca, Paolo; Fekom, Mathilde; Coolen, Anthony C. C.

2018-02-01

We introduce and analyse ensembles of 2-regular random graphs with a tuneable distribution of short cycles. The phenomenology of these graphs depends critically on the scaling of the ensembles’ control parameters relative to the number of nodes. A phase diagram is presented, showing a second order phase transition from a connected to a disconnected phase. We study both the canonical formulation, where the size is large but fixed, and the grand canonical formulation, where the size is sampled from a discrete distribution, and show their equivalence in the thermodynamical limit. We also compute analytically the spectral density, which consists of a discrete set of isolated eigenvalues, representing short cycles, and a continuous part, representing cycles of diverging size.

Critical mingling and universal correlations in model binary active liquids

NASA Astrophysics Data System (ADS)

Bain, Nicolas; Bartolo, Denis

2017-06-01

Ensembles of driven or motile bodies moving along opposite directions are generically reported to self-organize into strongly anisotropic lanes. Here, building on a minimal model of self-propelled bodies targeting opposite directions, we first evidence a critical phase transition between a mingled state and a phase-separated lane state specific to active particles. We then demonstrate that the mingled state displays algebraic structural correlations also found in driven binary mixtures. Finally, constructing a hydrodynamic theory, we single out the physical mechanisms responsible for these universal long-range correlations typical of ensembles of oppositely moving bodies.

Ensemble Data Assimilation Without Ensembles: Methodology and Application to Ocean Data Assimilation

NASA Technical Reports Server (NTRS)

Keppenne, Christian L.; Rienecker, Michele M.; Kovach, Robin M.; Vernieres, Guillaume

2013-01-01

Two methods to estimate background error covariances for data assimilation are introduced. While both share properties with the ensemble Kalman filter (EnKF), they differ from it in that they do not require the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The first method is referred-to as SAFE (Space Adaptive Forecast error Estimation) because it estimates error covariances from the spatial distribution of model variables within a single state vector. It can thus be thought of as sampling an ensemble in space. The second method, named FAST (Flow Adaptive error Statistics from a Time series), constructs an ensemble sampled from a moving window along a model trajectory. The underlying assumption in these methods is that forecast errors in data assimilation are primarily phase errors in space and/or time.

Sensitivity of small myosin II ensembles from different isoforms to mechanical load and ATP concentration.

PubMed

Erdmann, Thorsten; Bartelheimer, Kathrin; Schwarz, Ulrich S

2016-11-01

Based on a detailed crossbridge model for individual myosin II motors, we systematically study the influence of mechanical load and adenosine triphosphate (ATP) concentration on small myosin II ensembles made from different isoforms. For skeletal and smooth muscle myosin II, which are often used in actomyosin gels that reconstitute cell contractility, fast forward movement is restricted to a small region of phase space with low mechanical load and high ATP concentration, which is also characterized by frequent ensemble detachment. At high load, these ensembles are stalled or move backwards, but forward motion can be restored by decreasing ATP concentration. In contrast, small ensembles of nonmuscle myosin II isoforms, which are found in the cytoskeleton of nonmuscle cells, are hardly affected by ATP concentration due to the slow kinetics of the bound states. For all isoforms, the thermodynamic efficiency of ensemble movement increases with decreasing ATP concentration, but this effect is weaker for the nonmuscle myosin II isoforms.

ADVANCED WORKER PROTECTION SYSTEM

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

Judson Hedgehock

2001-03-16

From 1993 to 2000, OSS worked under a cost share contract from the Department of Energy (DOE) to develop an Advanced Worker Protection System (AWPS). The AWPS is a protective ensemble that provides the user with both breathing air and cooling for a NIOSH-rated duration of two hours. The ensemble consists of a liquid air based backpack, a Liquid Cooling Garment (LCG), and an outer protective garment. The AWPS project was divided into two phases. During Phase 1, OSS developed and tested a full-scale prototype AWPS. The testing showed that workers using the AWPS could work twice as long asmore » workers using a standard SCBA. The testing also provided performance data on the AWPS in different environments that was used during Phase 2 to optimize the design. During Phase 1, OSS also performed a life-cycle cost analysis on a representative clean up effort. The analysis indicated that the AWPS could save the DOE millions of dollars on D and D activities and improve the health and safety of their workers. During Phase 2, OSS worked to optimize the AWPS design to increase system reliability, to improve system performance and comfort, and to reduce the backpack weight and manufacturing costs. To support this design effort, OSS developed and tested several different generations of prototype units. Two separate successful evaluations of the ensemble were performed by the International Union of Operation Engineers (IUOE). The results of these evaluations were used to drive the design. During Phase 2, OSS also pursued certifying the AWPS with the applicable government agencies. The initial intent during Phase 2 was to finalize the design and then to certify the system. OSS and Scott Health and Safety Products teamed to optimize the AWPS design and then certify the system with the National Institute of Occupational Health and Safety (NIOSH). Unfortunately, technical and programmatic difficulties prevented us from obtaining NIOSH certification. Despite the inability of NIOSH to certify the design, OSS was able to develop and successfully test, in both the lab and in the field, a prototype AWPS. They clearly demonstrated that a system which provides cooling can significantly increase worker productivity by extending the time they can function in a protective garment. They were also able to develop mature outer garment and LCG designs that provide considerable benefits over current protective equipment, such as self donning and doffing, better visibility, and machine washable. A thorough discussion of the activities performed during Phase 1 and Phase 2 is presented in the AWPS Final Report. The report also describes the current system design, outlines the steps needed to certify the AWPS, discusses the technical and programmatic issues that prevented the system from being certified, and presents conclusions and recommendations based upon the seven year effort.« less

Mode locking of electron spin coherences in singly charged quantum dots.

PubMed

Greilich, A; Yakovlev, D R; Shabaev, A; Efros, Al L; Yugova, I A; Oulton, R; Stavarache, V; Reuter, D; Wieck, A; Bayer, M

2006-07-21

The fast dephasing of electron spins in an ensemble of quantum dots is detrimental for applications in quantum information processing. We show here that dephasing can be overcome by using a periodic train of light pulses to synchronize the phases of the precessing spins, and we demonstrate this effect in an ensemble of singly charged (In,Ga)As/GaAs quantum dots. This mode locking leads to constructive interference of contributions to Faraday rotation and presents potential applications based on robust quantum coherence within an ensemble of dots.

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.

PubMed

Quevillon, Michael J; Whitmer, Jonathan K

2018-01-02

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure-constant temperature ensemble. These materials exhibit a distinct "smectic" liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications.

Assessing long-term hydrologic impact of climate change using ensemble approach and comparison with Global Gridded Model-A case study on Goodwater Creek Experimental Watershed

USDA-ARS?s Scientific Manuscript database

Potential impacts of climate change on hydrologic components of Goodwater Creek Experimental Watershed were assessed using climate datasets from the Coupled Model Intercomparison Project Phase 5 and Soil and Water Assessment Tool (SWAT). Historical and future ensembles of downscaled precipitation an...

Fluctuating observation time ensembles in the thermodynamics of trajectories

NASA Astrophysics Data System (ADS)

Budini, Adrián A.; Turner, Robert M.; Garrahan, Juan P.

2014-03-01

The dynamics of stochastic systems, both classical and quantum, can be studied by analysing the statistical properties of dynamical trajectories. The properties of ensembles of such trajectories for long, but fixed, times are described by large-deviation (LD) rate functions. These LD functions play the role of dynamical free energies: they are cumulant generating functions for time-integrated observables, and their analytic structure encodes dynamical phase behaviour. This ‘thermodynamics of trajectories’ approach is to trajectories and dynamics what the equilibrium ensemble method of statistical mechanics is to configurations and statics. Here we show that, just like in the static case, there are a variety of alternative ensembles of trajectories, each defined by their global constraints, with that of trajectories of fixed total time being just one of these. We show how the LD functions that describe an ensemble of trajectories where some time-extensive quantity is constant (and large) but where total observation time fluctuates can be mapped to those of the fixed-time ensemble. We discuss how the correspondence between generalized ensembles can be exploited in path sampling schemes for generating rare dynamical trajectories.

Estimation of water level and steam temperature using ensemble Kalman filter square root (EnKF-SR)

NASA Astrophysics Data System (ADS)

Herlambang, T.; Mufarrikoh, Z.; Karya, D. F.; Rahmalia, D.

2018-04-01

The equipment unit which has the most vital role in the steam-powered electric power plant is boiler. Steam drum boiler is a tank functioning to separate fluida into has phase and liquid phase. The existence in boiler system has a vital role. The controlled variables in the steam drum boiler are water level and the steam temperature. If the water level is higher than the determined level, then the gas phase resulted will contain steam endangering the following process and making the resulted steam going to turbine get less, and the by causing damages to pipes in the boiler. On the contrary, if less than the height of determined water level, the resulted height will result in dry steam likely to endanger steam drum. Thus an error was observed between the determined. This paper studied the implementation of the Ensemble Kalman Filter Square Root (EnKF-SR) method in nonlinear model of the steam drum boiler equation. The computation to estimate the height of water level and the temperature of steam was by simulation using Matlab software. Thus an error was observed between the determined water level and the steam temperature, and that of estimated water level and steam temperature. The result of simulation by Ensemble Kalman Filter Square Root (EnKF-SR) on the nonlinear model of steam drum boiler showed that the error was less than 2%. The implementation of EnKF-SR on the steam drum boiler r model comprises of three simulations, each of which generates 200, 300 and 400 ensembles. The best simulation exhibited the error between the real condition and the estimated result, by generating 400 ensemble. The simulation in water level in order of 0.00002145 m, whereas in the steam temperature was some 0.00002121 kelvin.

Non-covalent nanodiamond-polymer dispersions and electrostatic immobilization of bovine serum albumin protein

NASA Astrophysics Data System (ADS)

Skaltsas, T.; Pispas, S.; Tagmatarchis, N.

2015-11-01

Nanodiamonds (NDs) lack efficient dispersion, not only in solvents but also in aqueous media. The latter is of great importance, considering the inherent biocompatibility of NDs and the plethora of suitable strategies for immobilizing functional biomolecules. In this work, a series of polymers was non-covalently interacted with NDs, forming ND-polymer ensembles, and their dispersibility and stability was examined. Dynamic light scattering gave valuable information regarding the size of the ensembles in liquid phase, while their morphology was further examined by high-resolution transmission electron microscopy imaging. In addition, thermal analysis measurements were applied to collect information on the thermal behavior of NDs and their ensembles and to calculate the amount of polymer interacting with the NDs, as well as the dispersibility values of the ND-polymer ensembles. Finally, the bovine serum albumin protein was electrostatically bound to a ND-polymer ensemble in which the polymeric moiety was carrying quaternized pyridine units.

Conservative strategy-based ensemble surrogate model for optimal groundwater remediation design at DNAPLs-contaminated sites

NASA Astrophysics Data System (ADS)

Ouyang, Qi; Lu, Wenxi; Lin, Jin; Deng, Wenbing; Cheng, Weiguo

2017-08-01

The surrogate-based simulation-optimization techniques are frequently used for optimal groundwater remediation design. When this technique is used, surrogate errors caused by surrogate-modeling uncertainty may lead to generation of infeasible designs. In this paper, a conservative strategy that pushes the optimal design into the feasible region was used to address surrogate-modeling uncertainty. In addition, chance-constrained programming (CCP) was adopted to compare with the conservative strategy in addressing this uncertainty. Three methods, multi-gene genetic programming (MGGP), Kriging (KRG) and support vector regression (SVR), were used to construct surrogate models for a time-consuming multi-phase flow model. To improve the performance of the surrogate model, ensemble surrogates were constructed based on combinations of different stand-alone surrogate models. The results show that: (1) the surrogate-modeling uncertainty was successfully addressed by the conservative strategy, which means that this method is promising for addressing surrogate-modeling uncertainty. (2) The ensemble surrogate model that combines MGGP with KRG showed the most favorable performance, which indicates that this ensemble surrogate can utilize both stand-alone surrogate models to improve the performance of the surrogate model.

Quantitative precipitation forecasts in the Alps - an assessment from the Forecast Demonstration Project MAP D-PHASE

NASA Astrophysics Data System (ADS)

Ament, F.; Weusthoff, T.; Arpagaus, M.; Rotach, M.

2009-04-01

The main aim of the WWRP Forecast Demonstration Project MAP D-PHASE is to demonstrate the performance of today's models to forecast heavy precipitation and flood events in the Alpine region. Therefore an end-to-end, real-time forecasting system was installed and operated during the D PHASE Operations Period from June to November 2007. Part of this system are 30 numerical weather prediction models (deterministic as well as ensemble systems) operated by weather services and research institutes, which issue alerts if predicted precipitation accumulations exceed critical thresholds. Additionally to the real-time alerts, all relevant model fields of these simulations are stored in a central data archive. This comprehensive data set allows a detailed assessment of today's quantitative precipitation forecast (QPF) performance in the Alpine region. We will present results of QPF verifications against Swiss radar and rain gauge data both from a qualitative point of view, in terms of alerts, as well as from a quantitative perspective, in terms of precipitation rate. Various influencing factors like lead time, accumulation time, selection of warning thresholds, or bias corrections will be discussed. Additional to traditional verifications of area average precipitation amounts, the performance of the models to predict the correct precipitation statistics without requiring a point-to-point match will be described by using modern Fuzzy verification techniques. Both analyses reveal significant advantages of deep convection resolving models compared to coarser models with parameterized convection. An intercomparison of the model forecasts themselves reveals a remarkably high variability between different models, and makes it worthwhile to evaluate the potential of a multi-model ensemble. Various multi-model ensemble strategies will be tested by combining D-PHASE models to virtual ensemble systems.

Molecular Dynamics Simulation of Membranes and a Transmembrane Helix

NASA Astrophysics Data System (ADS)

Duong, Tap Ha; Mehler, Ernest L.; Weinstein, Harel

1999-05-01

Three molecular dynamics (MD) simulations of 1.5-ns length were carried out on fully hydrated patches of dimyristoyl phosphatidylcholine (DMPC) bilayers in the liquid-crystalline phase. The simulations were performed using different ensembles and electrostatic conditions: a microcanonical ensemble or constant pressure-temperature ensemble, with or without truncated electrostatic interactions. Calculated properties of the membrane patches from the three different protocols were compared to available data from experiments. These data include the resulting overall geometrical dimensions, the order characteristics of the lipid hydrocarbon chains, as well as various measures of the conformations of the polar head groups. The comparisons indicate that the simulation carried out within the microcanonical ensemble with truncated electrostatic interactions yielded results closest to the experimental data, provided that the initial equilibration phase preceding the production run was sufficiently long. The effects of embedding a non-ideal helical protein domain in the membrane patch were studied with the same MD protocols. This simulation was carried out for 2.5 ns. The protein domain corresponds to the seventh transmembrane segment (TMS7) of the human serotonin 5HT 2Areceptor. The peptide is composed of two α-helical segments linked by a hinge domain around a perturbing Asn-Pro motif that produces at the end of the simulation a kink angle of nearly 80° between the two helices. Several aspects of the TMS7 structure, such as the bending angle, backbone Φ and Ψ torsion angles, the intramolecular hydrogen bonds, and the overall conformation, were found to be very similar to those determined by NMR for the corresponding transmembrane segment of the tachykinin NK-1 receptor. In general, the simulations were found to yield structural and dynamic characteristics that are in good agreement with experiment. These findings support the application of simulation methods to the study of the complex biomolecular systems at the membrane interface of cells.

Heightened Background Cortical Synchrony in Patients With Epilepsy: EEG Phase Synchrony Analysis During Awake and Sleep Stages Using Novel Ensemble Measure.

PubMed

Nayak, Chetan S; Mariyappa, N; Majumdar, Kaushik K; Prasad, Pradeep D; Ravi, G S; Nagappa, M; Kandavel, Thennarasu; Taly, Arun B; Sinha, Sanjib

2018-05-01

Excessive cortical synchrony within neural ensembles has been implicated as an important mechanism driving epileptiform activity. The current study measures and compares background electroencephalographic (EEG) phase synchronization in patients having various types of epilepsies and healthy controls during awake and sleep stages. A total of 120 patients with epilepsy (PWE) subdivided into 3 groups (juvenile myoclonic epilepsy [JME], temporal lobe epilepsy [TLE], and extra-temporal lobe epilepsy [Ex-TLE]; n = 40 in each group) and 40 healthy controls were subjected to overnight polysomnography. EEG phase synchronization (SI) between the 8 EEG channels was assessed for delta, theta, alpha, sigma, and high beta frequency bands using ensemble measure on 10-second representative time windows and compared between patients and controls and also between awake and sleep stages. Mean ± SD of SI was compared using 2-way analysis of variance followed by pairwise comparison ( P ≤ .05). In both delta and theta bands, the SI was significantly higher in patients with JME, TLE, and Ex-TLE compared with controls, whereas in alpha, sigma, and high beta bands, SI was comparable between the groups. On comparison of SI between sleep stages, delta band: progressive increase in SI from wake ⇒ N1 ⇒ N2 ⇒ N3, whereas REM (rapid eye movement) was comparable to wake; theta band: decreased SI during N2 and increase during N3; alpha band: SI was highest in wake and lower in N1, N2, N3, and REM; and sigma and high beta bands: progressive increase in SI from wake ⇒ N1 ⇒ N2 ⇒ N3; however, sigma band showed lower SI during REM. This study found an increased background cortical synchronization in PWE compared with healthy controls in delta and theta bands during wake and sleep. This background hypersynchrony may be an important property of epileptogenic brain circuitry in PWE, which enables them to effortlessly generate a paroxysmal EEG depolarization shift.

Lidar inelastic multiple-scattering parameters of cirrus particle ensembles determined with geometrical-optics crystal phase functions.

PubMed

Reichardt, J; Hess, M; Macke, A

2000-04-20

Multiple-scattering correction factors for cirrus particle extinction coefficients measured with Raman and high spectral resolution lidars are calculated with a radiative-transfer model. Cirrus particle-ensemble phase functions are computed from single-crystal phase functions derived in a geometrical-optics approximation. Seven crystal types are considered. In cirrus clouds with height-independent particle extinction coefficients the general pattern of the multiple-scattering parameters has a steep onset at cloud base with values of 0.5-0.7 followed by a gradual and monotonic decrease to 0.1-0.2 at cloud top. The larger the scattering particles are, the more gradual is the rate of decrease. Multiple-scattering parameters of complex crystals and of imperfect hexagonal columns and plates can be well approximated by those of projected-area equivalent ice spheres, whereas perfect hexagonal crystals show values as much as 70% higher than those of spheres. The dependencies of the multiple-scattering parameters on cirrus particle spectrum, base height, and geometric depth and on the lidar parameters laser wavelength and receiver field of view, are discussed, and a set of multiple-scattering parameter profiles for the correction of extinction measurements in homogeneous cirrus is provided.

"Coherence-incoherence" transition in ensembles of nonlocally coupled chaotic oscillators with nonhyperbolic and hyperbolic attractors

NASA Astrophysics Data System (ADS)

Semenova, Nadezhda I.; Rybalova, Elena V.; Strelkova, Galina I.; Anishchenko, Vadim S.

2017-03-01

We consider in detail similarities and differences of the "coherence-incoherence" transition in ensembles of nonlocally coupled chaotic discrete-time systems with nonhyperbolic and hyperbolic attractors. As basic models we employ the Hénon map and the Lozi map. We show that phase and amplitude chimera states appear in a ring of coupled Hénon maps, while no chimeras are observed in an ensemble of coupled Lozi maps. In the latter, the transition to spatio-temporal chaos occurs via solitary states. We present numerical results for the coupling function which describes the impact of neighboring oscillators on each partial element of an ensemble with nonlocal coupling. Varying the coupling strength we analyze the evolution of the coupling function and discuss in detail its role in the "coherence-incoherence" transition in the ensembles of Hénon and Lozi maps.

Calculating phase equilibrium properties of plasma pseudopotential model using hybrid Gibbs statistical ensemble Monte-Carlo technique

NASA Astrophysics Data System (ADS)

Butlitsky, M. A.; Zelener, B. B.; Zelener, B. V.

2015-11-01

Earlier a two-component pseudopotential plasma model, which we called a “shelf Coulomb” model has been developed. A Monte-Carlo study of canonical NVT ensemble with periodic boundary conditions has been undertaken to calculate equations of state, pair distribution functions, internal energies and other thermodynamics properties of the model. In present work, an attempt is made to apply so-called hybrid Gibbs statistical ensemble Monte-Carlo technique to this model. First simulation results data show qualitatively similar results for critical point region for both methods. Gibbs ensemble technique let us to estimate the melting curve position and a triple point of the model (in reduced temperature and specific volume coordinates): T* ≈ 0.0476, v* ≈ 6 × 10-4.

Are Charge-State Distributions a Reliable Tool Describing Molecular Ensembles of Intrinsically Disordered Proteins by Native MS?

NASA Astrophysics Data System (ADS)

Natalello, Antonino; Santambrogio, Carlo; Grandori, Rita

2017-01-01

Native mass spectrometry (MS) has become a central tool of structural proteomics, but its applicability to the peculiar class of intrinsically disordered proteins (IDPs) is still object of debate. IDPs lack an ordered tridimensional structure and are characterized by high conformational plasticity. Since they represent valuable targets for cancer and neurodegeneration research, there is an urgent need of methodological advances for description of the conformational ensembles populated by these proteins in solution. However, structural rearrangements during electrospray-ionization (ESI) or after the transfer to the gas phase could affect data obtained by native ESI-MS. In particular, charge-state distributions (CSDs) are affected by protein conformation inside ESI droplets, while ion mobility (IM) reflects protein conformation in the gas phase. This review focuses on the available evidence relating IDP solution ensembles with CSDs, trying to summarize cases of apparent consistency or discrepancy. The protein-specificity of ionization patterns and their responses to ligands and buffer conditions suggests that CSDs are imprinted to protein structural features also in the case of IDPs. Nevertheless, it seems that these proteins are more easily affected by electrospray conditions, leading in some cases to rearrangements of the conformational ensembles.

Are Charge-State Distributions a Reliable Tool Describing Molecular Ensembles of Intrinsically Disordered Proteins by Native MS?

PubMed

Natalello, Antonino; Santambrogio, Carlo; Grandori, Rita

2017-01-01

Native mass spectrometry (MS) has become a central tool of structural proteomics, but its applicability to the peculiar class of intrinsically disordered proteins (IDPs) is still object of debate. IDPs lack an ordered tridimensional structure and are characterized by high conformational plasticity. Since they represent valuable targets for cancer and neurodegeneration research, there is an urgent need of methodological advances for description of the conformational ensembles populated by these proteins in solution. However, structural rearrangements during electrospray-ionization (ESI) or after the transfer to the gas phase could affect data obtained by native ESI-MS. In particular, charge-state distributions (CSDs) are affected by protein conformation inside ESI droplets, while ion mobility (IM) reflects protein conformation in the gas phase. This review focuses on the available evidence relating IDP solution ensembles with CSDs, trying to summarize cases of apparent consistency or discrepancy. The protein-specificity of ionization patterns and their responses to ligands and buffer conditions suggests that CSDs are imprinted to protein structural features also in the case of IDPs. Nevertheless, it seems that these proteins are more easily affected by electrospray conditions, leading in some cases to rearrangements of the conformational ensembles. Graphical Abstract ᅟ.

Oligothiophene/graphene supramolecular ensembles managing light induced processes: preparation, characterization, and femtosecond transient absorption studies leading to charge-separation

NASA Astrophysics Data System (ADS)

Stergiou, A.; Gobeze, H. B.; Petsalakis, I. D.; Zhao, S.; Shinohara, H.; D'Souza, F.; Tagmatarchis, N.

2015-09-01

Advances in organic synthetic chemistry combined with the exceptional electronic properties of carbon allotropes, particularly graphene, is the basis used to design and fabricate novel electron donor-acceptor ensembles with desired properties for technological applications. Thiophene-based materials, which are mainly thiophene-containing polymers, are known for their notable electronic properties. In this frame moving from polymer to oligomer forms, new fundamental information would help for a better understanding of their electrochemical and photophysical properties. Furthermore, a successful combination of their electronic properties with those of graphene is a challenging goal. In this study, two oligothiophene compounds, which consist of three and nine thiophene-rings and are abbreviated 3T and 9T, respectively, were synthesized and noncovalently associated with liquid phase exfoliated few-layered graphene sheets (abbreviated eG), thus forming donor-acceptor 3T/eG and 9T/eG nanoensembes. Markedly, intra-ensemble electronic interactions between the two components in the ground and excited states were evaluated with the aid of UV-Vis and photoluminescence spectroscopy. Furthermore, redox assays revealed the one-electron oxidation of 3T accompanied by one-electron reduction due to eG in 3T/eG, whereas there were two reversible one-electron oxidations of 9T accompanied by one-electron reduction of eG9T/eG. The electrochemical band gap for the 3T/eG and 9T/eG ensembles were calculated and verified, in which the negative free-energy change for the charge-separated state of 3T/eG and 9T/eGvia the singlet excited state of 3T and 9T, respectively, were thermodynamically favorable. Finally, the results of transient pump-probe spectroscopy studies at the femtosecond time scale were supportive of charge transfer type interactions in the 3T/eG and 9T/eG ensembles. The estimated rates for intra-ensemble charge separation were found to be 9.52 × 109 s-1 and 2.2 × 1011 s-1, respectively, for 3T/eG and 9T/eG in THF, which reveal moderate to ultrafast photoinduced events in the oligothiophene/graphene supramolecular ensembles.Advances in organic synthetic chemistry combined with the exceptional electronic properties of carbon allotropes, particularly graphene, is the basis used to design and fabricate novel electron donor-acceptor ensembles with desired properties for technological applications. Thiophene-based materials, which are mainly thiophene-containing polymers, are known for their notable electronic properties. In this frame moving from polymer to oligomer forms, new fundamental information would help for a better understanding of their electrochemical and photophysical properties. Furthermore, a successful combination of their electronic properties with those of graphene is a challenging goal. In this study, two oligothiophene compounds, which consist of three and nine thiophene-rings and are abbreviated 3T and 9T, respectively, were synthesized and noncovalently associated with liquid phase exfoliated few-layered graphene sheets (abbreviated eG), thus forming donor-acceptor 3T/eG and 9T/eG nanoensembes. Markedly, intra-ensemble electronic interactions between the two components in the ground and excited states were evaluated with the aid of UV-Vis and photoluminescence spectroscopy. Furthermore, redox assays revealed the one-electron oxidation of 3T accompanied by one-electron reduction due to eG in 3T/eG, whereas there were two reversible one-electron oxidations of 9T accompanied by one-electron reduction of eG9T/eG. The electrochemical band gap for the 3T/eG and 9T/eG ensembles were calculated and verified, in which the negative free-energy change for the charge-separated state of 3T/eG and 9T/eGvia the singlet excited state of 3T and 9T, respectively, were thermodynamically favorable. Finally, the results of transient pump-probe spectroscopy studies at the femtosecond time scale were supportive of charge transfer type interactions in the 3T/eG and 9T/eG ensembles. The estimated rates for intra-ensemble charge separation were found to be 9.52 × 109 s-1 and 2.2 × 1011 s-1, respectively, for 3T/eG and 9T/eG in THF, which reveal moderate to ultrafast photoinduced events in the oligothiophene/graphene supramolecular ensembles. Electronic supplementary information (ESI) available: NMR, MS, ATR-IR, UV-Vis spectra, CV graphs, femto- and nano-second transient absorption spectra of oligothiophenes and their ensembles with exfoliated graphene. See DOI: 10.1039/c5nr04875c

Optical equivalence of isotropic ensembles of ellipsoidal particles in the Rayleigh-Gans-Debye and anomalous diffraction approximations and its consequences

NASA Astrophysics Data System (ADS)

Paramonov, L. E.

2012-05-01

Light scattering by isotropic ensembles of ellipsoidal particles is considered in the Rayleigh-Gans-Debye approximation. It is proved that randomly oriented ellipsoidal particles are optically equivalent to polydisperse randomly oriented spheroidal particles and polydisperse spherical particles. Density functions of the shape and size distributions for equivalent ensembles of spheroidal and spherical particles are presented. In the anomalous diffraction approximation, equivalent ensembles of particles are shown to also have equal extinction, scattering, and absorption coefficients. Consequences of optical equivalence are considered. The results are illustrated by numerical calculations of the angular dependence of the scattering phase function using the T-matrix method and the Mie theory.

Enhanced Sampling in the Well-Tempered Ensemble

NASA Astrophysics Data System (ADS)

Bonomi, M.; Parrinello, M.

2010-05-01

We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy is used as collective variable. WTE can be designed so as to have approximately the same average energy as the canonical ensemble but much larger fluctuations. These two properties lead to an extremely fast exploration of phase space. An even greater efficiency is obtained when WTE is combined with parallel tempering. Unbiased Boltzmann averages are computed on the fly by a recently developed reweighting method [M. Bonomi , J. Comput. Chem. 30, 1615 (2009)JCCHDD0192-865110.1002/jcc.21305]. We apply WTE and its parallel tempering variant to the 2d Ising model and to a Gō model of HIV protease, demonstrating in these two representative cases that convergence is accelerated by orders of magnitude.

Enhanced sampling in the well-tempered ensemble.

PubMed

Bonomi, M; Parrinello, M

2010-05-14

We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy is used as collective variable. WTE can be designed so as to have approximately the same average energy as the canonical ensemble but much larger fluctuations. These two properties lead to an extremely fast exploration of phase space. An even greater efficiency is obtained when WTE is combined with parallel tempering. Unbiased Boltzmann averages are computed on the fly by a recently developed reweighting method [M. Bonomi, J. Comput. Chem. 30, 1615 (2009)]. We apply WTE and its parallel tempering variant to the 2d Ising model and to a Gō model of HIV protease, demonstrating in these two representative cases that convergence is accelerated by orders of magnitude.

Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

NASA Astrophysics Data System (ADS)

McCaffery, Anthony J.

2018-03-01

This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.

Collective phase response curves for heterogeneous coupled oscillators

NASA Astrophysics Data System (ADS)

Hannay, Kevin M.; Booth, Victoria; Forger, Daniel B.

2015-08-01

Phase response curves (PRCs) have become an indispensable tool in understanding the entrainment and synchronization of biological oscillators. However, biological oscillators are often found in large coupled heterogeneous systems and the variable of physiological importance is the collective rhythm resulting from an aggregation of the individual oscillations. To study this phenomena we consider phase resetting of the collective rhythm for large ensembles of globally coupled Sakaguchi-Kuramoto oscillators. Making use of Ott-Antonsen theory we derive an asymptotically valid analytic formula for the collective PRC. A result of this analysis is a characteristic scaling for the change in the amplitude and entrainment points for the collective PRC compared to the individual oscillator PRC. We support the analytical findings with numerical evidence and demonstrate the applicability of the theory to large ensembles of coupled neuronal oscillators.

Contribution of Egr1/zif268 to Activity-Dependent Arc/Arg3.1 Transcription in the Dentate Gyrus and Area CA1 of the Hippocampus

PubMed Central

Penke, Zsuzsa; Chagneau, Carine; Laroche, Serge

2011-01-01

Egr1, a member of the Egr family of transcription factors, and Arc are immediate early genes known to play major roles in synaptic plasticity and memory. Despite evidence that Egr family members can control Arc transcriptional regulation, demonstration of a selective role of Egr1 alone is lacking. We investigated the extent to which activity-dependent Arc expression is dependent on Egr1 by analyzing Arc mRNA expression using fluorescence in situ hybridization in the dorsal dentate gyrus and CA1 of wild-type (WT) and Egr1 knockout mice. Following electroconvulsive shock, we found biphasic expression of Arc in area CA1 in mice, consisting in a rapid (30 min) and transient wave followed by a second late-phase of expression (8 h), and a single but prolonged wave of expression in the dentate gyrus. Egr1 deficiency abolished the latest, but not the early wave of Arc expression in CA1, and curtailed that of the dentate gyrus. Since the early wave of Arc expression was not affected in Egr1 mutant mice, we next analyzed behaviorally induced Arc expression patterns as an index of neural ensemble activation in the dentate gyrus and area CA1 of WT and Egr1 mutant mice. Spatial exploration of novel or familiar environments induced in mice a single early and transient wave of Arc expression in the dentate gyrus and area CA1, which were not affected in Egr1 mutant mice. Analyses of Arc-expressing cells revealed that exploration recruits similar size dentate gyrus and CA1 neural ensembles in WT and Egr1 knockout mice. These findings suggest that hippocampal neural ensembles are normally activated immediately following spatial exploration in Egr1 knockout mice, indicating normal hippocampal encoding of information. They also provide evidence that in condition of strong activation Egr1 alone can control late-phases of activity-dependent Arc transcription in the dentate gyrus and area CA1 of the hippocampus. PMID:21887136

Climate model uncertainty in impact assessments for agriculture: A multi-ensemble case study on maize in sub-Saharan Africa

NASA Astrophysics Data System (ADS)

Dale, Amy; Fant, Charles; Strzepek, Kenneth; Lickley, Megan; Solomon, Susan

2017-03-01

We present maize production in sub-Saharan Africa as a case study in the exploration of how uncertainties in global climate change, as reflected in projections from a range of climate model ensembles, influence climate impact assessments for agriculture. The crop model AquaCrop-OS (Food and Agriculture Organization of the United Nations) was modified to run on a 2° × 2° grid and coupled to 122 climate model projections from multi-model ensembles for three emission scenarios (Coupled Model Intercomparison Project Phase 3 [CMIP3] SRES A1B and CMIP5 Representative Concentration Pathway [RCP] scenarios 4.5 and 8.5) as well as two "within-model" ensembles (NCAR CCSM3 and ECHAM5/MPI-OM) designed to capture internal variability (i.e., uncertainty due to chaos in the climate system). In spite of high uncertainty, most notably in the high-producing semi-arid zones, we observed robust regional and sub-regional trends across all ensembles. In agreement with previous work, we project widespread yield losses in the Sahel region and Southern Africa, resilience in Central Africa, and sub-regional increases in East Africa and at the southern tip of the continent. Spatial patterns of yield losses corresponded with spatial patterns of aridity increases, which were explicitly evaluated. Internal variability was a major source of uncertainty in both within-model and between-model ensembles and explained the majority of the spatial distribution of uncertainty in yield projections. Projected climate change impacts on maize production in different regions and nations ranged from near-zero or positive (upper quartile estimates) to substantially negative (lower quartile estimates), highlighting a need for risk management strategies that are adaptive and robust to uncertainty.

Truncated Linear Statistics Associated with the Eigenvalues of Random Matrices II. Partial Sums over Proper Time Delays for Chaotic Quantum Dots

NASA Astrophysics Data System (ADS)

Grabsch, Aurélien; Majumdar, Satya N.; Texier, Christophe

2017-06-01

Invariant ensembles of random matrices are characterized by the distribution of their eigenvalues \\{λ _1,\\ldots ,λ _N\\}. We study the distribution of truncated linear statistics of the form \\tilde{L}=\\sum _{i=1}^p f(λ _i) with p

Instanton-dyon ensembles reproduce deconfinement and chiral restoration phase transitions

NASA Astrophysics Data System (ADS)

Shuryak, Edward

2018-03-01

Paradigm shift in gauge topology at finite temperatures, from the instantons to their constituents - instanton-dyons - has recently lead to studies of their ensembles and very significant advances. Like instantons, they have fermionic zero modes, and their collectivization at suffciently high density explains the chiral symmetry breaking transition. Unlike instantons, these objects have electric and magnetic charges. Simulations of the instanton-dyon ensembles have demonstrated that their back reaction on the Polyakov line modifies its potential and generates the deconfinement phase transition. For the Nc = 2 gauge theory the transition is second order, for QCD-like theory with Nc = 2 and two light quark flavors Nf = 2 both transitions are weak crossovers at happening at about the same condition. Introduction of quark-flavor-dependent periodicity phases (imaginary chemical potentials) leads to drastic changes in both transitions. In particulaly, in the so called Z(Nc) - QCD model the deconfinement transforms to strong first order transition, while the chiral condensate does not disappear at all. The talk will also cover more detailed studies of correlations between the dyons, effective eta' mass and other screening masses.

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations

PubMed Central

2018-01-01

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure–constant temperature ensemble. These materials exhibit a distinct “smectic” liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications. PMID:29301305

Texture Descriptors Ensembles Enable Image-Based Classification of Maturation of Human Stem Cell-Derived Retinal Pigmented Epithelium

PubMed Central

Caetano dos Santos, Florentino Luciano; Skottman, Heli; Juuti-Uusitalo, Kati; Hyttinen, Jari

2016-01-01

Aims A fast, non-invasive and observer-independent method to analyze the homogeneity and maturity of human pluripotent stem cell (hPSC) derived retinal pigment epithelial (RPE) cells is warranted to assess the suitability of hPSC-RPE cells for implantation or in vitro use. The aim of this work was to develop and validate methods to create ensembles of state-of-the-art texture descriptors and to provide a robust classification tool to separate three different maturation stages of RPE cells by using phase contrast microscopy images. The same methods were also validated on a wide variety of biological image classification problems, such as histological or virus image classification. Methods For image classification we used different texture descriptors, descriptor ensembles and preprocessing techniques. Also, three new methods were tested. The first approach was an ensemble of preprocessing methods, to create an additional set of images. The second was the region-based approach, where saliency detection and wavelet decomposition divide each image in two different regions, from which features were extracted through different descriptors. The third method was an ensemble of Binarized Statistical Image Features, based on different sizes and thresholds. A Support Vector Machine (SVM) was trained for each descriptor histogram and the set of SVMs combined by sum rule. The accuracy of the computer vision tool was verified in classifying the hPSC-RPE cell maturation level. Dataset and Results The RPE dataset contains 1862 subwindows from 195 phase contrast images. The final descriptor ensemble outperformed the most recent stand-alone texture descriptors, obtaining, for the RPE dataset, an area under ROC curve (AUC) of 86.49% with the 10-fold cross validation and 91.98% with the leave-one-image-out protocol. The generality of the three proposed approaches was ascertained with 10 more biological image datasets, obtaining an average AUC greater than 97%. Conclusions Here we showed that the developed ensembles of texture descriptors are able to classify the RPE cell maturation stage. Moreover, we proved that preprocessing and region-based decomposition improves many descriptors’ accuracy in biological dataset classification. Finally, we built the first public dataset of stem cell-derived RPE cells, which is publicly available to the scientific community for classification studies. The proposed tool is available at https://www.dei.unipd.it/node/2357 and the RPE dataset at http://www.biomeditech.fi/data/RPE_dataset/. Both are available at https://figshare.com/s/d6fb591f1beb4f8efa6f. PMID:26895509

The Effect of Performing Ensemble Participation on the Ability to Perform and Perceive Expression in Music

ERIC Educational Resources Information Center

Kinney, Daryl W.

2004-01-01

This study compared collegiate subjects who had participated in high school performing ensembles (participants) with subjects who had not (non-participants) on their ability to perform expressively and to perceive expression in music. In Phase I, subjects (N = 56) were asked to perform three song selections, expressively and unexpressively, using…

Reparameterization of All-Atom Dipalmitoylphosphatidylcholine Lipid Parameters Enables Simulation of Fluid Bilayers at Zero Tension

PubMed Central

Sonne, Jacob; Jensen, Morten Ø.; Hansen, Flemming Y.; Hemmingsen, Lars; Peters, Günther H.

2007-01-01

Molecular dynamics simulations of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers using the CHARMM27 force field in the tensionless isothermal-isobaric (NPT) ensemble give highly ordered, gel-like bilayers with an area per lipid of ∼48 Å2. To obtain fluid (Lα) phase properties of DPPC bilayers represented by the CHARMM energy function in this ensemble, we reparameterized the atomic partial charges in the lipid headgroup and upper parts of the acyl chains. The new charges were determined from the electron structure using both the Mulliken method and the restricted electrostatic potential fitting method. We tested the derived charges in molecular dynamics simulations of a fully hydrated DPPC bilayer. Only the simulation with the new restricted electrostatic potential charges shows significant improvements compared with simulations using the original CHARMM27 force field resulting in an area per lipid of 60.4 ± 0.1 Å2. Compared to the 48 Å2, the new value of 60.4 Å2 is in fair agreement with the experimental value of 64 Å2. In addition, the simulated order parameter profile and electron density profile are in satisfactory agreement with experimental data. Thus, the biologically more interesting fluid phase of DPPC bilayers can now be simulated in all-atom simulations in the NPT ensemble by employing our modified CHARMM27 force field. PMID:17400696

The chromium doping of Ni{sub 3}Fe alloy and restructuring of grain boundary ensemble at the phase transition A1→L1{sub 2}

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

Perevalova, Olga; Konovalova, Elena, E-mail: knv123@yandex.ru; Koneva, Nina

2016-01-15

The grain boundary structure of the Ni{sub 3}(Fe,Cr) alloy is studied in states with a short and long-range order formed at the phase transition A1→L1{sub 2}. It is found that the new boundaries of general and special types are formed during an ordering annealing, wherein the special boundaries share increases. The spectrum of special boundaries is changed due to decreasing of ∑3 boundary share. It leads to weakening of the texture in the alloy with atomic long-range order. The features of change of the special boundaries spectrum at the phase transition A1→L1{sub 2} in the Ni{sub 3}(Fe,Cr) alloy are determinedmore » by decreasing of the stacking fault energy and the atomic mean square displacement at the chromium doping.« less

Assessment and economic valuation of air pollution impacts on human health over Europe and the United States as calculated by a multi-model ensemble in the framework of AQMEII3

EPA Science Inventory

The impact of air pollution on human health and the associated external costs in Europe and the United States (US) for the year 2010 are modeled by a multi-model ensemble of regional models in the frame of the third phase of the Air Quality Modelling Evaluation International Init...

Modeling the intense 2012-2013 dense water formation event in the northwestern Mediterranean Sea: Evaluation with an ensemble simulation approach

NASA Astrophysics Data System (ADS)

Waldman, Robin; Somot, Samuel; Herrmann, Marine; Bosse, Anthony; Caniaux, Guy; Estournel, Claude; Houpert, Loic; Prieur, Louis; Sevault, Florence; Testor, Pierre

2017-02-01

The northwestern Mediterranean Sea is a well-observed ocean deep convection site. Winter 2012-2013 was an intense and intensely documented dense water formation (DWF) event. We evaluate this DWF event in an ensemble configuration of the regional ocean model NEMOMED12. We then assess for the first time the impact of ocean intrinsic variability on DWF with a novel perturbed initial state ensemble method. Finally, we identify the main physical mechanisms driving water mass transformations. NEMOMED12 reproduces accurately the deep convection chronology between late January and March, its location off the Gulf of Lions although with a southward shift and its magnitude. It fails to reproduce the Western Mediterranean Deep Waters salinification and warming, consistently with too strong a surface heat loss. The Ocean Intrinsic Variability modulates half of the DWF area, especially in the open-sea where the bathymetry slope is low. It modulates marginally (3-5%) the integrated DWF rate, but its increase with time suggests its impact could be larger at interannual timescales. We conclude that ensemble frameworks are necessary to evaluate accurately numerical simulations of DWF. Each phase of DWF has distinct diapycnal and thermohaline regimes: during preconditioning, the Mediterranean thermohaline circulation is driven by exchanges with the Algerian basin. During the intense mixing phase, surface heat fluxes trigger deep convection and internal mixing largely determines the resulting deep water properties. During restratification, lateral exchanges and internal mixing are enhanced. Finally, isopycnal mixing was shown to play a large role in water mass transformations during the preconditioning and restratification phases.

Scalable hydrothermal synthesis of free-standing VO₂ nanowires in the M1 phase.

PubMed

Horrocks, Gregory A; Singh, Sujay; Likely, Maliek F; Sambandamurthy, G; Banerjee, Sarbajit

2014-09-24

VO2 nanostructures derived from solution-phase methods are often plagued by broadened and relatively diminished metal-insulator transitions and adventitious doping due to imperfect control of stoichiometry. Here, we demonstrate a stepwise scalable hydrothermal and annealing route for obtaining VO2 nanowires exhibiting almost 4 orders of magnitude abrupt (within 1 °C) metal-insulator transitions. The prepared nanowires have been characterized across their structural and electronic phase transitions using single-nanowire Raman microprobe analysis, ensemble differential scanning calorimetry, and single-nanowire electrical transport measurements. The electrical band gap is determined to be 600 meV and is consistent with the optical band gap of VO2, and the narrowness of differential scanning calorimetry profiles indicates homogeneity of stoichiometry. The preparation of high-quality free-standing nanowires exhibiting pronounced metal-insulator transitions by a solution-phase process allows for scalability, further solution-phase processing, incorporation within nanocomposites, and integration onto arbitrary substrates.

Boreal Summer ISO hindcast experiment: preliminary results from SNU

NASA Astrophysics Data System (ADS)

Heo, S.; Kang, I.; Kim, D.; Ham, Y.

2010-12-01

As a part of internationally coordinated research program, hindcast experiments with focus on boreal summer intraseasonal oscillation (ISO) have been done in Seoul National University (SNU). This study aims to show preliminary results from SNU’s efforts. The ISO prediction system used in the hindcast experiment consists of SNU coupled model and SNU initialization method. The SNU coupled model is an ocean-atmosphere coupled model which couples the SNU Atmospheric GCM (SNU AGCM) to the Modular Ocean Model ver.2.2 (MOM2.2) Ocean GCM developed at Geophysical Fluid Dynamics Laboratory (GFDL). In the SNU initialization method, both atmospheric and oceanic states are nudged toward reanalysis data (ERAinterim and GODAS) before prediction starting date. For the results here, 2 ensemble members are generated by using different nudging period, 8 and 9 days, respectively. The initial dates of 45-day predictions are the 1st, 11th, 21st of months during boreal summer season (May to October). Prediction skills and its dependency on the initial amplitude, the initial phase, and the number of ensemble members are investigated using the Real-time Multivariate MJO (RMM) index suggested by Wheeler and Hendon (2004). It is shown in our hindcast experiment that, after 13 forecast lead days (the forecast skill is about 0.7), the prediction skill does not depend on the strength of the initial state. Also, we found that the prediction skill has a phase dependency. The prediction skill is particularly low when the convective center related to the MJO is over the Indian Ocean (phase 2). The ensemble prediction has more improved correlation skill than each member. To better understand the phase dependency, we compared the observed and predicted behavior of the MJO that propagates from different starting phases. The phase speed of the prediction is slower than the observation. The MJO in the hindcast experiment propagates with weaker amplitudes than observed except for initial phase 3. Also investigated is the climatology and anomalies of precipitable water to understand the difference of the propagation. The difference between observed and predicted climatology shows strong dry bias over the eastern Indian Ocean, in where convective anomalies are not properly developed in hindcast data, especially those from initial phase 2. Our results suggest possible impacts of mean bias on prediction skills of the MJO.

Effect of wetting-layer density of states on the gain and phase recovery dynamics of quantum-dot semiconductor optical amplifiers

NASA Astrophysics Data System (ADS)

Kim, Jungho; Yu, Bong-Ahn

2015-03-01

We numerically investigate the effect of the wetting-layer (WL) density of states on the gain and phase recovery dynamics of quantum-dot semiconductor optical amplifiers in both electrical and optical pumping schemes by solving 1088 coupled rate equations. The temporal variations of the ultrafast gain and phase recovery responses at the ground state (GS) are calculated as a function of the WL density of states. The ultrafast gain recovery responses do not significantly depend on the WL density of states in the electrical pumping scheme and the three optical pumping schemes such as the optical pumping to the WL, the optical pumping to the excited state ensemble, and the optical pumping to the GS ensemble. The ultrafast phase recovery responses are also not significantly affected by the WL density of states except the optical pumping to the WL, where the phase recovery component caused by the WL becomes slowed down as the WL density of states increases.

Thermodynamics of phase-separating nanoalloys: Single particles and particle assemblies

NASA Astrophysics Data System (ADS)

Fèvre, Mathieu; Le Bouar, Yann; Finel, Alphonse

2018-05-01

The aim of this paper is to investigate the consequences of finite-size effects on the thermodynamics of nanoparticle assemblies and isolated particles. We consider a binary phase-separating alloy with a negligible atomic size mismatch, and equilibrium states are computed using off-lattice Monte Carlo simulations in several thermodynamic ensembles. First, a semi-grand-canonical ensemble is used to describe infinite assemblies of particles with the same size. When decreasing the particle size, we obtain a significant decrease of the solid/liquid transition temperatures as well as a growing asymmetry of the solid-state miscibility gap related to surface segregation effects. Second, a canonical ensemble is used to analyze the thermodynamic equilibrium of finite monodisperse particle assemblies. Using a general thermodynamic formulation, we show that a particle assembly may split into two subassemblies of identical particles. Moreover, if the overall average canonical concentration belongs to a discrete spectrum, the subassembly concentrations are equal to the semi-grand-canonical equilibrium ones. We also show that the equilibrium of a particle assembly with a prescribed size distribution combines a size effect and the fact that a given particle size assembly can adopt two configurations. Finally, we have considered the thermodynamics of an isolated particle to analyze whether a phase separation can be defined within a particle. When studying rather large nanoparticles, we found that the region in which a two-phase domain can be identified inside a particle is well below the bulk phase diagram, but the concentration of the homogeneous core remains very close to the bulk solubility limit.

Shaken Snow Globes: Kinematic Tracers of the Multiphase Condensation Cascade in Massive Galaxies, Groups, and Clusters

NASA Astrophysics Data System (ADS)

Gaspari, M.; McDonald, M.; Hamer, S. L.; Brighenti, F.; Temi, P.; Gendron-Marsolais, M.; Hlavacek-Larrondo, J.; Edge, A. C.; Werner, N.; Tozzi, P.; Sun, M.; Stone, J. M.; Tremblay, G. R.; Hogan, M. T.; Eckert, D.; Ettori, S.; Yu, H.; Biffi, V.; Planelles, S.

2018-02-01

We propose a novel method to constrain turbulence and bulk motions in massive galaxies, galaxy groups, and clusters, exploring both simulations and observations. As emerged in the recent picture of top-down multiphase condensation, hot gaseous halos are tightly linked to all other phases in terms of cospatiality and thermodynamics. While hot halos (∼107 K) are perturbed by subsonic turbulence, warm (∼104 K) ionized and neutral filaments condense out of the turbulent eddies. The peaks condense into cold molecular clouds (<100 K) raining in the core via chaotic cold accretion (CCA). We show that all phases are tightly linked in terms of the ensemble (wide-aperture) velocity dispersion along the line of sight. The correlation arises in complementary long-term AGN feedback simulations and high-resolution CCA runs, and is corroborated by the combined Hitomi and new Integral Field Unit measurements in the Perseus cluster. The ensemble multiphase gas distributions (from the UV to the radio band) are characterized by substantial spectral line broadening (σ v,los ≈ 100–200 {km} {{{s}}}-1) with a mild line shift. On the other hand, pencil-beam detections (as H I absorption against the AGN backlight) sample the small-scale clouds displaying smaller broadening and significant line shifts of up to several 100 {km} {{{s}}}-1 (for those falling toward the AGN), with increased scatter due to the turbulence intermittency. We present new ensemble σ v,los of the warm Hα+[N II] gas in 72 observed cluster/group cores: the constraints are consistent with the simulations and can be used as robust proxies for the turbulent velocities, in particular for the challenging hot plasma (otherwise requiring extremely long X-ray exposures). Finally, we show that the physically motivated criterion C ≡ t cool/t eddy ≈ 1 best traces the condensation extent region and the presence of multiphase gas in observed clusters and groups. The ensemble method can be applied to many available spectroscopic data sets and can substantially advance our understanding of multiphase halos in light of the next-generation multiwavelength missions.

Control Mechanisms of Photoisomerization in Protonated Schiff Bases.

PubMed

Vuković, Lela; Burmeister, Carl F; Král, Petr; Groenhof, Gerrit

2013-03-21

We performed ab initio excited-state molecular dynamics simulations of a gas-phase photoexcited protonated Schiff base (C1-N2═C3-C4═C5-C6) to search for control mechanisms of its photoisomerization. The excited molecule twists by ∼90° around either the N2C3 bond or the C4C5 bond and relaxes to the ground electronic state through a conical intersection with either a trans or cis outcome. We show that a large initial distortion of several dihedral angles and a specific normal vibrational mode combining pyramidalization and double-bond twisting can lead to a preferential rotation of atoms around the C4C5 bond. We also show that selective pretwisting of several dihedral angles in the initial ground state thermal ensemble (by analogy to a protein pocket) can significantly increase the fraction of photoreactive (cis → trans) trajectories. We demonstrate that new ensembles with higher degrees of control over the photoisomerization reaction can be obtained by a computational directed evolution approach on the ensembles of molecules with the pretwisted geometries.

Random center vortex lines in continuous 3D space-time

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

Höllwieser, Roman; Institute of Atomic and Subatomic Physics, Vienna University of Technology, Operngasse 9, 1040 Vienna; Altarawneh, Derar

2016-01-22

We present a model of center vortices, represented by closed random lines in continuous 2+1-dimensional space-time. These random lines are modeled as being piece-wise linear and an ensemble is generated by Monte Carlo methods. The physical space in which the vortex lines are defined is a cuboid with periodic boundary conditions. Besides moving, growing and shrinking of the vortex configuration, also reconnections are allowed. Our ensemble therefore contains not a fixed, but a variable number of closed vortex lines. This is expected to be important for realizing the deconfining phase transition. Using the model, we study both vortex percolation andmore » the potential V(R) between quark and anti-quark as a function of distance R at different vortex densities, vortex segment lengths, reconnection conditions and at different temperatures. We have found three deconfinement phase transitions, as a function of density, as a function of vortex segment length, and as a function of temperature. The model reproduces the qualitative features of confinement physics seen in SU(2) Yang-Mills theory.« less

Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture

NASA Astrophysics Data System (ADS)

Potoff, Jeffrey J.; Panagiotopoulos, Athanassios Z.

1998-12-01

Monte Carlo simulations in the grand canonical ensemble were used to obtain liquid-vapor coexistence curves and critical points of the pure fluid and a binary mixture of Lennard-Jones particles. Critical parameters were obtained from mixed-field finite-size scaling analysis and subcritical coexistence data from histogram reweighting methods. The critical parameters of the untruncated Lennard-Jones potential were obtained as Tc*=1.3120±0.0007, ρc*=0.316±0.001 and pc*=0.1279±0.0006. Our results for the critical temperature and pressure are not in agreement with the recent study of Caillol [J. Chem. Phys. 109, 4885 (1998)] on a four-dimensional hypersphere. Mixture parameters were ɛ1=2ɛ2 and σ1=σ2, with Lorentz-Berthelot combining rules for the unlike-pair interactions. We determined the critical point at T*=1.0 and pressure-composition diagrams at three temperatures. Our results have much smaller statistical uncertainties relative to comparable Gibbs ensemble simulations.

Action-FRET of a Gaseous Protein

NASA Astrophysics Data System (ADS)

Daly, Steven; Knight, Geoffrey; Halim, Mohamed Abdul; Kulesza, Alexander; Choi, Chang Min; Chirot, Fabien; MacAleese, Luke; Antoine, Rodolphe; Dugourd, Philippe

2017-01-01

Mass spectrometry is an extremely powerful technique for analysis of biological molecules, in particular proteins. One aspect that has been contentious is how much native solution-phase structure is preserved upon transposition to the gas phase by soft ionization methods such as electrospray ionization. To address this question—and thus further develop mass spectrometry as a tool for structural biology—structure-sensitive techniques must be developed to probe the gas-phase conformations of proteins. Here, we report Förster resonance energy transfer (FRET) measurements on a ubiquitin mutant using specific photofragmentation as a reporter of the FRET efficiency. The FRET data is interpreted in the context of circular dichroism, molecular dynamics simulation, and ion mobility data. Both the dependence of the FRET efficiency on the charge state—where a systematic decrease is observed—and on methanol concentration are considered. In the latter case, a decrease in FRET efficiency with methanol concentration is taken as evidence that the conformational ensemble of gaseous protein cations retains a memory of the solution phase conformational ensemble upon electrospray ionization.

Task-phase-specific dynamics of basal forebrain neuronal ensembles

PubMed Central

Tingley, David; Alexander, Andrew S.; Kolbu, Sean; de Sa, Virginia R.; Chiba, Andrea A.; Nitz, Douglas A.

2014-01-01

Cortically projecting basal forebrain neurons play a critical role in learning and attention, and their degeneration accompanies age-related impairments in cognition. Despite the impressive anatomical and cell-type complexity of this system, currently available data suggest that basal forebrain neurons lack complexity in their response fields, with activity primarily reflecting only macro-level brain states such as sleep and wake, onset of relevant stimuli and/or reward obtainment. The current study examined the spiking activity of basal forebrain neuron populations across multiple phases of a selective attention task, addressing, in particular, the issue of complexity in ensemble firing patterns across time. Clustering techniques applied to the full population revealed a large number of distinct categories of task-phase-specific activity patterns. Unique population firing-rate vectors defined each task phase and most categories of task-phase-specific firing had counterparts with opposing firing patterns. An analogous set of task-phase-specific firing patterns was also observed in a population of posterior parietal cortex neurons. Thus, consistent with the known anatomical complexity, basal forebrain population dynamics are capable of differentially modulating their cortical targets according to the unique sets of environmental stimuli, motor requirements, and cognitive processes associated with different task phases. PMID:25309352

Reconstruction of the 1997/1998 El Nino from TOPEX/POSEIDON and TOGA/TAO Data Using a Massively Parallel Pacific-Ocean Model and Ensemble Kalman Filter

NASA Technical Reports Server (NTRS)

Keppenne, C. L.; Rienecker, M.; Borovikov, A. Y.

1999-01-01

Two massively parallel data assimilation systems in which the model forecast-error covariances are estimated from the distribution of an ensemble of model integrations are applied to the assimilation of 97-98 TOPEX/POSEIDON altimetry and TOGA/TAO temperature data into a Pacific basin version the NASA Seasonal to Interannual Prediction Project (NSIPP)ls quasi-isopycnal ocean general circulation model. in the first system, ensemble of model runs forced by an ensemble of atmospheric model simulations is used to calculate asymptotic error statistics. The data assimilation then occurs in the reduced phase space spanned by the corresponding leading empirical orthogonal functions. The second system is an ensemble Kalman filter in which new error statistics are computed during each assimilation cycle from the time-dependent ensemble distribution. The data assimilation experiments are conducted on NSIPP's 512-processor CRAY T3E. The two data assimilation systems are validated by withholding part of the data and quantifying the extent to which the withheld information can be inferred from the assimilation of the remaining data. The pros and cons of each system are discussed.

A Novel Multi-Class Ensemble Model for Classifying Imbalanced Biomedical Datasets

NASA Astrophysics Data System (ADS)

Bikku, Thulasi; Sambasiva Rao, N., Dr; Rao, Akepogu Ananda, Dr

2017-08-01

This paper mainly focuseson developing aHadoop based framework for feature selection and classification models to classify high dimensionality data in heterogeneous biomedical databases. Wide research has been performing in the fields of Machine learning, Big data and Data mining for identifying patterns. The main challenge is extracting useful features generated from diverse biological systems. The proposed model can be used for predicting diseases in various applications and identifying the features relevant to particular diseases. There is an exponential growth of biomedical repositories such as PubMed and Medline, an accurate predictive model is essential for knowledge discovery in Hadoop environment. Extracting key features from unstructured documents often lead to uncertain results due to outliers and missing values. In this paper, we proposed a two phase map-reduce framework with text preprocessor and classification model. In the first phase, mapper based preprocessing method was designed to eliminate irrelevant features, missing values and outliers from the biomedical data. In the second phase, a Map-Reduce based multi-class ensemble decision tree model was designed and implemented in the preprocessed mapper data to improve the true positive rate and computational time. The experimental results on the complex biomedical datasets show that the performance of our proposed Hadoop based multi-class ensemble model significantly outperforms state-of-the-art baselines.

Evaluation of the North American Multi-Model Ensemble System for Monthly and Seasonal Prediction

NASA Astrophysics Data System (ADS)

Zhang, Q.

2014-12-01

Since August 2011, the real time seasonal forecasts of the U.S. National Multi-Model Ensemble (NMME) have been made on 8th of each month by NCEP Climate Prediction Center (CPC). The participating models were NCEP/CFSv1&2, GFDL/CM2.2, NCAR/U.Miami/COLA/CCSM3, NASA/GEOS5, IRI/ ECHAM-a & ECHAM-f in the first year of the real time NMME forecast. Two Canadian coupled models CMC/CanCM3 and CM4 joined in and CFSv1 and IRI's models dropped out in the second year. The NMME team at CPC collects monthly means of three variables, precipitation, temperature at 2m and sea surface temperature from each modeling center on a 1x1 global grid, removes systematic errors, makes the grand ensemble mean in equal weight for each model mean and probability forecast with equal weight for each member of each model. This provides the NMME forecast locked in schedule for the CPC operational seasonal and monthly outlook. The basic verification metrics of seasonal and monthly prediction of NMME are calculated as an evaluation of skill, including both deterministic and probabilistic forecasts for the 3-year real time (August, 2011- July 2014) period and the 30-year retrospective forecast (1982-2011) of the individual models as well as the NMME ensemble. The motivation of this study is to provide skill benchmarks for future improvements of the NMME seasonal and monthly prediction system. We also want to establish whether the real time and hindcast periods (used for bias correction in real time) are consistent. The experimental phase I of the project already supplies routine guidance to users of the NMME forecasts.

Quantum Synchronization of Two Ensembles of Atoms

NASA Astrophysics Data System (ADS)

Xu, Minghui; Tieri, David; Fine, Effie; Thompson, James; Holland, Murray

2014-05-01

We present a system that exhibits quantum synchronization as a modern analogue of the Huygens experiment which is implemented using state-of-the-art neutral atom lattice clocks of the highest precision. In particular, we study the correlated phase dynamics of two mesoscopic ensembles of atoms through their collective coupling to an optical cavity. We find a dynamical quantum phase transition induced by pump noise and cavity output-coupling. The spectral properties of the superradiant light emitted from the cavity show that at a critical pump rate the system undergoes a transition from the independent behavior of two disparate oscillators to the phase-locking that is the signature of quantum synchronization. Besides being of fundamental importance in nonequilibrium quantum many-body physics, this work could have broad implications for many practical applications of ultrastable lasers and precision measurements. This work was supported by the DARPA QuASAR program, the NSF, and NIST.

Assessing probabilistic predictions of ENSO phase and intensity from the North American Multimodel Ensemble

NASA Astrophysics Data System (ADS)

Tippett, Michael K.; Ranganathan, Meghana; L'Heureux, Michelle; Barnston, Anthony G.; DelSole, Timothy

2017-05-01

Here we examine the skill of three, five, and seven-category monthly ENSO probability forecasts (1982-2015) from single and multi-model ensemble integrations of the North American Multimodel Ensemble (NMME) project. Three-category forecasts are typical and provide probabilities for the ENSO phase (El Niño, La Niña or neutral). Additional forecast categories indicate the likelihood of ENSO conditions being weak, moderate or strong. The level of skill observed for differing numbers of forecast categories can help to determine the appropriate degree of forecast precision. However, the dependence of the skill score itself on the number of forecast categories must be taken into account. For reliable forecasts with same quality, the ranked probability skill score (RPSS) is fairly insensitive to the number of categories, while the logarithmic skill score (LSS) is an information measure and increases as categories are added. The ignorance skill score decreases to zero as forecast categories are added, regardless of skill level. For all models, forecast formats and skill scores, the northern spring predictability barrier explains much of the dependence of skill on target month and forecast lead. RPSS values for monthly ENSO forecasts show little dependence on the number of categories. However, the LSS of multimodel ensemble forecasts with five and seven categories show statistically significant advantages over the three-category forecasts for the targets and leads that are least affected by the spring predictability barrier. These findings indicate that current prediction systems are capable of providing more detailed probabilistic forecasts of ENSO phase and amplitude than are typically provided.

Assimilating every-30-second 100-m-mesh radar observations for convective weather: implications to non-Gaussian PDF

NASA Astrophysics Data System (ADS)

Miyoshi, T.; Teramura, T.; Ruiz, J.; Kondo, K.; Lien, G. Y.

2016-12-01

Convective weather is known to be highly nonlinear and chaotic, and it is hard to predict their location and timing precisely. Our Big Data Assimilation (BDA) effort has been exploring to use dense and frequent observations to avoid non-Gaussian probability density function (PDF) and to apply an ensemble Kalman filter under the Gaussian error assumption. The phased array weather radar (PAWR) can observe a dense three-dimensional volume scan with 100-m range resolution and 100 elevation angles in only 30 seconds. The BDA system assimilates the PAWR reflectivity and Doppler velocity observations every 30 seconds into 100 ensemble members of storm-scale numerical weather prediction (NWP) model at 100-m grid spacing. The 30-second-update, 100-m-mesh BDA system has been quite successful in multiple case studies of local severe rainfall events. However, with 1000 ensemble members, the reduced-resolution BDA system at 1-km grid spacing showed significant non-Gaussian PDF with every-30-second updates. With a 10240-member ensemble Kalman filter with a global NWP model at 112-km grid spacing, we found roughly 1000 members satisfactory to capture the non-Gaussian error structures. With these in mind, we explore how the density of observations in space and time affects the non-Gaussianity in an ensemble Kalman filter with a simple toy model. In this presentation, we will present the most up-to-date results of the BDA research, as well as the investigation with the toy model on the non-Gaussianity with dense and frequent observations.

Generating spin squeezing states and Greenberger-Horne-Zeilinger entanglement using a hybrid phonon-spin ensemble in diamond

NASA Astrophysics Data System (ADS)

Xia, Keyu; Twamley, Jason

2016-11-01

Quantum squeezing and entanglement of spins can be used to improve the sensitivity in quantum metrology. Here we propose a scheme to create collective coupling of an ensemble of spins to a mechanical vibrational mode actuated by an external magnetic field. We find an evolution time where the mechanical motion decouples from the spins, and the accumulated geometric phase yields a squeezing of 5.9 dB for 20 spins. We also show the creation of a Greenberger-Horne-Zeilinger spin state for 20 spins with a fidelity of ˜0.62 at cryogenic temperature. The numerical simulations show that the geometric-phase-based scheme is mostly immune to thermal mechanical noise.

Uncertainty in modeled upper ocean heat content change

NASA Astrophysics Data System (ADS)

Tokmakian, Robin; Challenor, Peter

2014-02-01

This paper examines the uncertainty in the change in the heat content in the ocean component of a general circulation model. We describe the design and implementation of our statistical methodology. Using an ensemble of model runs and an emulator, we produce an estimate of the full probability distribution function (PDF) for the change in upper ocean heat in an Atmosphere/Ocean General Circulation Model, the Community Climate System Model v. 3, across a multi-dimensional input space. We show how the emulator of the GCM's heat content change and hence, the PDF, can be validated and how implausible outcomes from the emulator can be identified when compared to observational estimates of the metric. In addition, the paper describes how the emulator outcomes and related uncertainty information might inform estimates of the same metric from a multi-model Coupled Model Intercomparison Project phase 3 ensemble. We illustrate how to (1) construct an ensemble based on experiment design methods, (2) construct and evaluate an emulator for a particular metric of a complex model, (3) validate the emulator using observational estimates and explore the input space with respect to implausible outcomes and (4) contribute to the understanding of uncertainties within a multi-model ensemble. Finally, we estimate the most likely value for heat content change and its uncertainty for the model, with respect to both observations and the uncertainty in the value for the input parameters.

Quantifying polypeptide conformational space: sensitivity to conformation and ensemble definition.

PubMed

Sullivan, David C; Lim, Carmay

2006-08-24

Quantifying the density of conformations over phase space (the conformational distribution) is needed to model important macromolecular processes such as protein folding. In this work, we quantify the conformational distribution for a simple polypeptide (N-mer polyalanine) using the cumulative distribution function (CDF), which gives the probability that two randomly selected conformations are separated by less than a "conformational" distance and whose inverse gives conformation counts as a function of conformational radius. An important finding is that the conformation counts obtained by the CDF inverse depend critically on the assignment of a conformation's distance span and the ensemble (e.g., unfolded state model): varying ensemble and conformation definition (1 --> 2 A) varies the CDF-based conformation counts for Ala(50) from 10(11) to 10(69). In particular, relatively short molecular dynamics (MD) relaxation of Ala(50)'s random-walk ensemble reduces the number of conformers from 10(55) to 10(14) (using a 1 A root-mean-square-deviation radius conformation definition) pointing to potential disconnections in comparing the results from simplified models of unfolded proteins with those from all-atom MD simulations. Explicit waters are found to roughen the landscape considerably. Under some common conformation definitions, the results herein provide (i) an upper limit to the number of accessible conformations that compose unfolded states of proteins, (ii) the optimal clustering radius/conformation radius for counting conformations for a given energy and solvent model, (iii) a means of comparing various studies, and (iv) an assessment of the applicability of random search in protein folding.

Adhesive loose packings of small dry particles.

PubMed

Liu, Wenwei; Li, Shuiqing; Baule, Adrian; Makse, Hernán A

2015-08-28

We explore adhesive loose packings of small dry spherical particles of micrometer size using 3D discrete-element simulations with adhesive contact mechanics and statistical ensemble theory. A dimensionless adhesion parameter (Ad) successfully combines the effects of particle velocities, sizes and the work of adhesion, identifying a universal regime of adhesive packings for Ad > 1. The structural properties of the packings in this regime are well described by an ensemble approach based on a coarse-grained volume function that includes the correlation between bulk and contact spheres. Our theoretical and numerical results predict: (i) an equation of state for adhesive loose packings that appear as a continuation from the frictionless random close packing (RCP) point in the jamming phase diagram and (ii) the existence of an asymptotic adhesive loose packing point at a coordination number Z = 2 and a packing fraction ϕ = 1/2(3). Our results highlight that adhesion leads to a universal packing regime at packing fractions much smaller than the random loose packing (RLP), which can be described within a statistical mechanical framework. We present a general phase diagram of jammed matter comprising frictionless, frictional, adhesive as well as non-spherical particles, providing a classification of packings in terms of their continuation from the spherical frictionless RCP.

Generalized thermalization for integrable system under quantum quench.

PubMed

Muralidharan, Sushruth; Lochan, Kinjalk; Shankaranarayanan, S

2018-01-01

We investigate equilibration and generalized thermalization of the quantum Harmonic chain under local quantum quench. The quench action we consider is connecting two disjoint harmonic chains of different sizes and the system jumps between two integrable settings. We verify the validity of the generalized Gibbs ensemble description for this infinite-dimensional Hilbert space system and also identify equilibration between the subsystems as in classical systems. Using Bogoliubov transformations, we show that the eigenstates of the system prior to the quench evolve toward the Gibbs Generalized Ensemble description. Eigenstates that are more delocalized (in the sense of inverse participation ratio) prior to the quench, tend to equilibrate more rapidly. Further, through the phase space properties of a generalized Gibbs ensemble and the strength of stimulated emission, we identify the necessary criterion on the initial states for such relaxation at late times and also find out the states that would potentially not be described by the generalized Gibbs ensemble description.

Visualizing projected Climate Changes - the CMIP5 Multi-Model Ensemble

NASA Astrophysics Data System (ADS)

Böttinger, Michael; Eyring, Veronika; Lauer, Axel; Meier-Fleischer, Karin

2017-04-01

Large ensembles add an additional dimension to climate model simulations. Internal variability of the climate system can be assessed for example by multiple climate model simulations with small variations in the initial conditions or by analyzing the spread in large ensembles made by multiple climate models under common protocols. This spread is often used as a measure of uncertainty in climate projections. In the context of the fifth phase of the WCRP's Coupled Model Intercomparison Project (CMIP5), more than 40 different coupled climate models were employed to carry out a coordinated set of experiments. Time series of the development of integral quantities such as the global mean temperature change for all models visualize the spread in the multi-model ensemble. A similar approach can be applied to 2D-visualizations of projected climate changes such as latitude-longitude maps showing the multi-model mean of the ensemble by adding a graphical representation of the uncertainty information. This has been demonstrated for example with static figures in chapter 12 of the last IPCC report (AR5) using different so-called stippling and hatching techniques. In this work, we focus on animated visualizations of multi-model ensemble climate projections carried out within CMIP5 as a way of communicating climate change results to the scientific community as well as to the public. We take a closer look at measures of robustness or uncertainty used in recent publications suitable for animated visualizations. Specifically, we use the ESMValTool [1] to process and prepare the CMIP5 multi-model data in combination with standard visualization tools such as NCL and the commercial 3D visualization software Avizo to create the animations. We compare different visualization techniques such as height fields or shading with transparency for creating animated visualization of ensemble mean changes in temperature and precipitation including corresponding robustness measures. [1] Eyring, V., Righi, M., Lauer, A., Evaldsson, M., Wenzel, S., Jones, C., Anav, A., Andrews, O., Cionni, I., Davin, E. L., Deser, C., Ehbrecht, C., Friedlingstein, P., Gleckler, P., Gottschaldt, K.-D., Hagemann, S., Juckes, M., Kindermann, S., Krasting, J., Kunert, D., Levine, R., Loew, A., Mäkelä, J., Martin, G., Mason, E., Phillips, A. S., Read, S., Rio, C., Roehrig, R., Senftleben, D., Sterl, A., van Ulft, L. H., Walton, J., Wang, S., and Williams, K. D.: ESMValTool (v1.0) - a community diagnostic and performance metrics tool for routine evaluation of Earth system models in CMIP, Geosci. Model Dev., 9, 1747-1802, doi:10.5194/gmd-9-1747-2016, 2016.

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach.

PubMed

Chertkov, Michael; Chernyak, Vladimir

2017-08-17

Thermostatically controlled loads, e.g., air conditioners and heaters, are by far the most widespread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control - changing from on to off, and vice versa, depending on temperature. We considered aggregation of a large group of similar devices into a statistical ensemble, where the devices operate following the same dynamics, subject to stochastic perturbations and randomized, Poisson on/off switching policy. Using theoretical and computational tools of statistical physics, we analyzed how the ensemble relaxes to a stationary distribution and established a relationship between the relaxation and the statistics of the probability flux associated with devices' cycling in the mixed (discrete, switch on/off, and continuous temperature) phase space. This allowed us to derive the spectrum of the non-equilibrium (detailed balance broken) statistical system and uncover how switching policy affects oscillatory trends and the speed of the relaxation. Relaxation of the ensemble is of practical interest because it describes how the ensemble recovers from significant perturbations, e.g., forced temporary switching off aimed at utilizing the flexibility of the ensemble to provide "demand response" services to change consumption temporarily to balance a larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.

Cortical Specializations Underlying Fast Computations

PubMed Central

Volgushev, Maxim

2016-01-01

The time course of behaviorally relevant environmental events sets temporal constraints on neuronal processing. How does the mammalian brain make use of the increasingly complex networks of the neocortex, while making decisions and executing behavioral reactions within a reasonable time? The key parameter determining the speed of computations in neuronal networks is a time interval that neuronal ensembles need to process changes at their input and communicate results of this processing to downstream neurons. Theoretical analysis identified basic requirements for fast processing: use of neuronal populations for encoding, background activity, and fast onset dynamics of action potentials in neurons. Experimental evidence shows that populations of neocortical neurons fulfil these requirements. Indeed, they can change firing rate in response to input perturbations very quickly, within 1 to 3 ms, and encode high-frequency components of the input by phase-locking their spiking to frequencies up to 300 to 1000 Hz. This implies that time unit of computations by cortical ensembles is only few, 1 to 3 ms, which is considerably faster than the membrane time constant of individual neurons. The ability of cortical neuronal ensembles to communicate on a millisecond time scale allows for complex, multiple-step processing and precise coordination of neuronal activity in parallel processing streams, while keeping the speed of behavioral reactions within environmentally set temporal constraints. PMID:25689988

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach

DOE PAGES

Chertkov, Michael; Chernyak, Vladimir

2017-01-17

Thermostatically Controlled Loads (TCL), e.g. air-conditioners and heaters, are by far the most wide-spread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control of temperature - changing from on to off , and vice versa, depending on temperature. Aggregation of a large group of similar devices into a statistical ensemble is considered, where the devices operate following the same dynamics subject to stochastic perturbations and randomized, Poisson on/off switching policy. We analyze, using theoretical and computational tools of statistical physics, how the ensemble relaxes to a stationary distribution and establish relation between the re- laxationmore » and statistics of the probability flux, associated with devices' cycling in the mixed (discrete, switch on/off , and continuous, temperature) phase space. This allowed us to derive and analyze spec- trum of the non-equilibrium (detailed balance broken) statistical system. and uncover how switching policy affects oscillatory trend and speed of the relaxation. Relaxation of the ensemble is of a practical interest because it describes how the ensemble recovers from significant perturbations, e.g. forceful temporary switching o aimed at utilizing flexibility of the ensemble in providing "demand response" services relieving consumption temporarily to balance larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.« less

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach

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

Chertkov, Michael; Chernyak, Vladimir

Thermostatically Controlled Loads (TCL), e.g. air-conditioners and heaters, are by far the most wide-spread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control of temperature - changing from on to off , and vice versa, depending on temperature. Aggregation of a large group of similar devices into a statistical ensemble is considered, where the devices operate following the same dynamics subject to stochastic perturbations and randomized, Poisson on/off switching policy. We analyze, using theoretical and computational tools of statistical physics, how the ensemble relaxes to a stationary distribution and establish relation between the re- laxationmore » and statistics of the probability flux, associated with devices' cycling in the mixed (discrete, switch on/off , and continuous, temperature) phase space. This allowed us to derive and analyze spec- trum of the non-equilibrium (detailed balance broken) statistical system. and uncover how switching policy affects oscillatory trend and speed of the relaxation. Relaxation of the ensemble is of a practical interest because it describes how the ensemble recovers from significant perturbations, e.g. forceful temporary switching o aimed at utilizing flexibility of the ensemble in providing "demand response" services relieving consumption temporarily to balance larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.« less

Insights into the deterministic skill of air quality ensembles ...

EPA Pesticide Factsheets

Simulations from chemical weather models are subject to uncertainties in the input data (e.g. emission inventory, initial and boundary conditions) as well as those intrinsic to the model (e.g. physical parameterization, chemical mechanism). Multi-model ensembles can improve the forecast skill, provided that certain mathematical conditions are fulfilled. In this work, four ensemble methods were applied to two different datasets, and their performance was compared for ozone (O3), nitrogen dioxide (NO2) and particulate matter (PM10). Apart from the unconditional ensemble average, the approach behind the other three methods relies on adding optimum weights to members or constraining the ensemble to those members that meet certain conditions in time or frequency domain. The two different datasets were created for the first and second phase of the Air Quality Model Evaluation International Initiative (AQMEII). The methods are evaluated against ground level observations collected from the EMEP (European Monitoring and Evaluation Programme) and AirBase databases. The goal of the study is to quantify to what extent we can extract predictable signals from an ensemble with superior skill over the single models and the ensemble mean. Verification statistics show that the deterministic models simulate better O3 than NO2 and PM10, linked to different levels of complexity in the represented processes. The unconditional ensemble mean achieves higher skill compared to each stati

Seasonal ENSO phase locking in the Kiel Climate Model: The importance of the equatorial cold sea surface temperature bias

NASA Astrophysics Data System (ADS)

Wengel, C.; Latif, M.; Park, W.; Harlaß, J.; Bayr, T.

2018-02-01

The El Niño/Southern Oscillation (ENSO) is characterized by a seasonal phase locking, with strongest eastern and central equatorial Pacific sea surface temperature (SST) anomalies during boreal winter and weakest SST anomalies during boreal spring. In this study, key feedbacks controlling seasonal ENSO phase locking in the Kiel Climate Model (KCM) are identified by employing Bjerknes index stability analysis. A large ensemble of simulations with the KCM is analyzed, where the individual runs differ in either the number of vertical atmospheric levels or coefficients used in selected atmospheric parameterizations. All integrations use the identical ocean model. The ensemble-mean features realistic seasonal ENSO phase locking. ENSO phase locking is very sensitive to changes in the mean-state realized by the modifications described above. An excessive equatorial cold tongue leads to weak phase locking by reducing the Ekman feedback and thermocline feedback in late boreal fall and early boreal winter. Seasonal ENSO phase locking also is sensitive to the shortwave feedback as part of the thermal damping in early boreal spring, which strongly depends on eastern and central equatorial Pacific SST. The results obtained from the KCM are consistent with those from models participating in the Coupled Model Intercomparison Project phase 5 (CMIP5).

Entanglement-Enhanced Phase Estimation without Prior Phase Information

NASA Astrophysics Data System (ADS)

Colangelo, G.; Martin Ciurana, F.; Puentes, G.; Mitchell, M. W.; Sewell, R. J.

2017-06-01

We study the generation of planar quantum squeezed (PQS) states by quantum nondemolition (QND) measurement of an ensemble of Rb 87 atoms with a Poisson distributed atom number. Precise calibration of the QND measurement allows us to infer the conditional covariance matrix describing the Fy and Fz components of the PQS states, revealing the dual squeezing characteristic of PQS states. PQS states have been proposed for single-shot phase estimation without prior knowledge of the likely values of the phase. We show that for an arbitrary phase, the generated PQS states can give a metrological advantage of at least 3.1 dB relative to classical states. The PQS state also beats, for most phase angles, single-component-squeezed states generated by QND measurement with the same resources and atom number statistics. Using spin squeezing inequalities, we show that spin-spin entanglement is responsible for the metrological advantage.

LGM permafrost distribution: how well can the latest PMIP multi-model ensembles perform reconstruction?

NASA Astrophysics Data System (ADS)

Saito, K.; Sueyoshi, T.; Marchenko, S.; Romanovsky, V.; Otto-Bliesner, B.; Walsh, J.; Bigelow, N.; Hendricks, A.; Yoshikawa, K.

2013-08-01

Here, global-scale frozen ground distribution from the Last Glacial Maximum (LGM) has been reconstructed using multi-model ensembles of global climate models, and then compared with evidence-based knowledge and earlier numerical results. Modeled soil temperatures, taken from Paleoclimate Modelling Intercomparison Project phase III (PMIP3) simulations, were used to diagnose the subsurface thermal regime and determine underlying frozen ground types for the present day (pre-industrial; 0 kya) and the LGM (21 kya). This direct method was then compared to an earlier indirect method, which categorizes underlying frozen ground type from surface air temperature, applying to both the PMIP2 (phase II) and PMIP3 products. Both direct and indirect diagnoses for 0 kya showed strong agreement with the present-day observation-based map. The soil temperature ensemble showed a higher diversity around the border between permafrost and seasonally frozen ground among the models, partly due to varying subsurface processes, implementation, and settings. The area of continuous permafrost estimated by the PMIP3 multi-model analysis through the direct (indirect) method was 26.0 (17.7) million km2 for LGM, in contrast to 15.1 (11.2) million km2 for the pre-industrial control, whereas seasonally frozen ground decreased from 34.5 (26.6) million km2 to 18.1 (16.0) million km2. These changes in area resulted mainly from a cooler climate at LGM, but from other factors as well, such as the presence of huge land ice sheets and the consequent expansion of total land area due to sea-level change. LGM permafrost boundaries modeled by the PMIP3 ensemble - improved over those of the PMIP2 due to higher spatial resolutions and improved climatology - also compared better to previous knowledge derived from geomorphological and geocryological evidence. Combinatorial applications of coupled climate models and detailed stand-alone physical-ecological models for the cold-region terrestrial, paleo-, and modern climates will advance our understanding of the functionality and variability of the frozen ground subsystem in the global eco-climate system.

Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method.

PubMed

Lu, Qing; Kim, Jaegil; Straub, John E

2013-03-14

The generalized Replica Exchange Method (gREM) is extended into the isobaric-isothermal ensemble, and applied to simulate a vapor-liquid phase transition in Lennard-Jones fluids. Merging an optimally designed generalized ensemble sampling with replica exchange, gREM is particularly well suited for the effective simulation of first-order phase transitions characterized by "backbending" in the statistical temperature. While the metastable and unstable states in the vicinity of the first-order phase transition are masked by the enthalpy gap in temperature replica exchange method simulations, they are transformed into stable states through the parameterized effective sampling weights in gREM simulations, and join vapor and liquid phases with a succession of unimodal enthalpy distributions. The enhanced sampling across metastable and unstable states is achieved without the need to identify a "good" order parameter for biased sampling. We performed gREM simulations at various pressures below and near the critical pressure to examine the change in behavior of the vapor-liquid phase transition at different pressures. We observed a crossover from the first-order phase transition at low pressure, characterized by the backbending in the statistical temperature and the "kink" in the Gibbs free energy, to a continuous second-order phase transition near the critical pressure. The controlling mechanisms of nucleation and continuous phase transition are evident and the coexistence properties and phase diagram are found in agreement with literature results.

Simulating adsorptive expansion of zeolites: application to biomass-derived solutions in contact with silicalite.

PubMed

Santander, Julian E; Tsapatsis, Michael; Auerbach, Scott M

2013-04-16

We have constructed and applied an algorithm to simulate the behavior of zeolite frameworks during liquid adsorption. We applied this approach to compute the adsorption isotherms of furfural-water and hydroxymethyl furfural (HMF)-water mixtures adsorbing in silicalite zeolite at 300 K for comparison with experimental data. We modeled these adsorption processes under two different statistical mechanical ensembles: the grand canonical (V-Nz-μg-T or GC) ensemble keeping volume fixed, and the P-Nz-μg-T (osmotic) ensemble allowing volume to fluctuate. To optimize accuracy and efficiency, we compared pure Monte Carlo (MC) sampling to hybrid MC-molecular dynamics (MD) simulations. For the external furfural-water and HMF-water phases, we assumed the ideal solution approximation and employed a combination of tabulated data and extended ensemble simulations for computing solvation free energies. We found that MC sampling in the V-Nz-μg-T ensemble (i.e., standard GCMC) does a poor job of reproducing both the Henry's law regime and the saturation loadings of these systems. Hybrid MC-MD sampling of the V-Nz-μg-T ensemble, which includes framework vibrations at fixed total volume, provides better results in the Henry's law region, but this approach still does not reproduce experimental saturation loadings. Pure MC sampling of the osmotic ensemble was found to approach experimental saturation loadings more closely, whereas hybrid MC-MD sampling of the osmotic ensemble quantitatively reproduces such loadings because the MC-MD approach naturally allows for locally anisotropic volume changes wherein some pores expand whereas others contract.

Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions.

PubMed

Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

2017-02-14

We present a novel method for the study of weak polyelectrolytes and general acid-base reactions in molecular dynamics and Monte Carlo simulations. The approach combines the advantages of the reaction ensemble and the Wang-Landau sampling method. Deprotonation and protonation reactions are simulated explicitly with the help of the reaction ensemble method, while the accurate sampling of the corresponding phase space is achieved by the Wang-Landau approach. The combination of both techniques provides a sufficient statistical accuracy such that meaningful estimates for the density of states and the partition sum can be obtained. With regard to these estimates, several thermodynamic observables like the heat capacity or reaction free energies can be calculated. We demonstrate that the computation times for the calculation of titration curves with a high statistical accuracy can be significantly decreased when compared to the original reaction ensemble method. The applicability of our approach is validated by the study of weak polyelectrolytes and their thermodynamic properties.

Predicting the need for CT imaging in children with minor head injury using an ensemble of Naive Bayes classifiers.

PubMed

Klement, William; Wilk, Szymon; Michalowski, Wojtek; Farion, Ken J; Osmond, Martin H; Verter, Vedat

2012-03-01

Using an automatic data-driven approach, this paper develops a prediction model that achieves more balanced performance (in terms of sensitivity and specificity) than the Canadian Assessment of Tomography for Childhood Head Injury (CATCH) rule, when predicting the need for computed tomography (CT) imaging of children after a minor head injury. CT is widely considered an effective tool for evaluating patients with minor head trauma who have potentially suffered serious intracranial injury. However, its use poses possible harmful effects, particularly for children, due to exposure to radiation. Safety concerns, along with issues of cost and practice variability, have led to calls for the development of effective methods to decide when CT imaging is needed. Clinical decision rules represent such methods and are normally derived from the analysis of large prospectively collected patient data sets. The CATCH rule was created by a group of Canadian pediatric emergency physicians to support the decision of referring children with minor head injury to CT imaging. The goal of the CATCH rule was to maximize the sensitivity of predictions of potential intracranial lesion while keeping specificity at a reasonable level. After extensive analysis of the CATCH data set, characterized by severe class imbalance, and after a thorough evaluation of several data mining methods, we derived an ensemble of multiple Naive Bayes classifiers as the prediction model for CT imaging decisions. In the first phase of the experiment we compared the proposed ensemble model to other ensemble models employing rule-, tree- and instance-based member classifiers. Our prediction model demonstrated the best performance in terms of AUC, G-mean and sensitivity measures. In the second phase, using a bootstrapping experiment similar to that reported by the CATCH investigators, we showed that the proposed ensemble model achieved a more balanced predictive performance than the CATCH rule with an average sensitivity of 82.8% and an average specificity of 74.4% (vs. 98.1% and 50.0% for the CATCH rule respectively). Automatically derived prediction models cannot replace a physician's acumen. However, they help establish reference performance indicators for the purpose of developing clinical decision rules so the trade-off between prediction sensitivity and specificity is better understood. Copyright © 2011 Elsevier B.V. All rights reserved.

Ideas for a pattern-oriented approach towards a VERA analysis ensemble

NASA Astrophysics Data System (ADS)

Gorgas, T.; Dorninger, M.

2010-09-01

Ideas for a pattern-oriented approach towards a VERA analysis ensemble For many applications in meteorology and especially for verification purposes it is important to have some information about the uncertainties of observation and analysis data. A high quality of these "reference data" is an absolute necessity as the uncertainties are reflected in verification measures. The VERA (Vienna Enhanced Resolution Analysis) scheme includes a sophisticated quality control tool which accounts for the correction of observational data and provides an estimation of the observation uncertainty. It is crucial for meteorologically and physically reliable analysis fields. VERA is based on a variational principle and does not need any first guess fields. It is therefore NWP model independent and can also be used as an unbiased reference for real time model verification. For downscaling purposes VERA uses an a priori knowledge on small-scale physical processes over complex terrain, the so called "fingerprint technique", which transfers information from rich to data sparse regions. The enhanced Joint D-PHASE and COPS data set forms the data base for the analysis ensemble study. For the WWRP projects D-PHASE and COPS a joint activity has been started to collect GTS and non-GTS data from the national and regional meteorological services in Central Europe for 2007. Data from more than 11.000 stations are available for high resolution analyses. The usage of random numbers as perturbations for ensemble experiments is a common approach in meteorology. In most implementations, like for NWP-model ensemble systems, the focus lies on error growth and propagation on the spatial and temporal scale. When defining errors in analysis fields we have to consider the fact that analyses are not time dependent and that no perturbation method aimed at temporal evolution is possible. Further, the method applied should respect two major sources of analysis errors: Observation errors AND analysis or interpolation errors. With the concept of an analysis ensemble we hope to get a more detailed sight on both sources of analysis errors. For the computation of the VERA ensemble members a sample of Gaussian random perturbations is produced for each station and parameter. The deviation of perturbations is based on the correction proposals by the VERA QC scheme to provide some "natural" limits for the ensemble. In order to put more emphasis on the weather situation we aim to integrate the main synoptic field structures as weighting factors for the perturbations. Two widely approved approaches are used for the definition of these main field structures: The Principal Component Analysis and a 2D-Discrete Wavelet Transform. The results of tests concerning the implementation of this pattern-supported analysis ensemble system and a comparison of the different approaches are given in the presentation.

Raman scattering in HfxZr1-xO2 nanoparticles

NASA Astrophysics Data System (ADS)

Robinson, Richard D.; Tang, Jing; Steigerwald, Michael L.; Brus, Louis E.; Herman, Irving P.

2005-03-01

Raman spectroscopy demonstrates that ˜5nm dimension HfxZr1-xO2 nanocrystals prepared by a nonhydrolytic sol-gel synthesis method are solid solutions of hafnia and zirconia, with no discernable segregation within the individual nanoparticles. Zirconia-rich particles are tetragonal and ensembles of hafnia-rich particles show mixed tetragonal/monoclinic phases. Sintering at 1200 °C produces larger particles (20-30 nm) that are monoclinic. A simple lattice dynamics model with composition-averaged cation mass and scaled force constants is used to understand how the Raman mode frequencies vary with composition in the tetragonal HfxZr1-xO2 nanoparticles. Background luminescence from these particles is minimized after oxygen treatment, suggesting possible oxygen defects in the as-prepared particles. Raman scattering is also used to estimate composition and the relative fractions of tetragonal and monoclinic phases. In some regimes there are mixed phases, and Raman analysis suggests that in these regimes the tetragonal phase particles are relatively rich in zirconium and the monoclinic phase particles are relatively rich in hafnium.

Kerr-AdS analogue of triple point and solid/liquid/gas phase transition

NASA Astrophysics Data System (ADS)

Altamirano, Natacha; Kubizňák, David; Mann, Robert B.; Sherkatghanad, Zeinab

2014-02-01

We study the thermodynamic behavior of multi-spinning d = 6 Kerr-anti de Sitter black holes in the canonical ensemble of fixed angular momenta J1 and J2. We find, dependent on the ratio q = J2/J1, qualitatively different interesting phenomena known from the ‘every day thermodynamics’ of simple substances. For q = 0 the system exhibits recently observed reentrant large/small/large black hole phase transitions, but for 0 < q ≪ 1 we find an analogue of a ‘solid/liquid’ phase transition. Furthermore, for q ∈ (0.00905, 0.0985) the system displays the presence of a large/intermediate/small black hole phase transition with two critical and one triple (or tricritical) points. This behavior is reminiscent of the solid/liquid/gas phase transition except that the coexistence line of small and intermediate black holes does not continue for an arbitrary value of pressure (similar to the solid/liquid coexistence line) but rather terminates at one of the critical points. Finally, for q > 0.0985 we observe the ‘standard liquid/gas behavior’ of the Van der Waals fluid.

Effects of Heat and Moisture Transfer Properties of Fabric on Heat Strain in Chemical Protective Ensembles

DTIC Science & Technology

2017-06-01

11 Table 1 Notation for fabric and ensemble resistances . .......................................... 13 Thermal manikin...Table 1 Notation for fabric and ensemble resistances .................................................. 13 Table 2 Weight reduction of CB garment...samples were tested on a Sweating Guarded Hot Plate (SGHP) to measure fabric thermal and evaporative resistance , respectively. The ensembles were tested

Response of ENSO amplitude to global warming in CESM large ensemble: uncertainty due to internal variability

NASA Astrophysics Data System (ADS)

Zheng, Xiao-Tong; Hui, Chang; Yeh, Sang-Wook

2018-06-01

El Niño-Southern Oscillation (ENSO) is the dominant mode of variability in the coupled ocean-atmospheric system. Future projections of ENSO change under global warming are highly uncertain among models. In this study, the effect of internal variability on ENSO amplitude change in future climate projections is investigated based on a 40-member ensemble from the Community Earth System Model Large Ensemble (CESM-LE) project. A large uncertainty is identified among ensemble members due to internal variability. The inter-member diversity is associated with a zonal dipole pattern of sea surface temperature (SST) change in the mean along the equator, which is similar to the second empirical orthogonal function (EOF) mode of tropical Pacific decadal variability (TPDV) in the unforced control simulation. The uncertainty in CESM-LE is comparable in magnitude to that among models of the Coupled Model Intercomparison Project phase 5 (CMIP5), suggesting the contribution of internal variability to the intermodel uncertainty in ENSO amplitude change. However, the causations between changes in ENSO amplitude and the mean state are distinct between CESM-LE and CMIP5 ensemble. The CESM-LE results indicate that a large ensemble of 15 members is needed to separate the relative contributions to ENSO amplitude change over the twenty-first century between forced response and internal variability.

Neuronal Ensemble Synchrony during Human Focal Seizures

PubMed Central

Ahmed, Omar J.; Harrison, Matthew T.; Eskandar, Emad N.; Cosgrove, G. Rees; Madsen, Joseph R.; Blum, Andrew S.; Potter, N. Stevenson; Hochberg, Leigh R.; Cash, Sydney S.

2014-01-01

Seizures are classically characterized as the expression of hypersynchronous neural activity, yet the true degree of synchrony in neuronal spiking (action potentials) during human seizures remains a fundamental question. We quantified the temporal precision of spike synchrony in ensembles of neocortical neurons during seizures in people with pharmacologically intractable epilepsy. Two seizure types were analyzed: those characterized by sustained gamma (∼40–60 Hz) local field potential (LFP) oscillations or by spike-wave complexes (SWCs; ∼3 Hz). Fine (<10 ms) temporal synchrony was rarely present during gamma-band seizures, where neuronal spiking remained highly irregular and asynchronous. In SWC seizures, phase locking of neuronal spiking to the SWC spike phase induced synchrony at a coarse 50–100 ms level. In addition, transient fine synchrony occurred primarily during the initial ∼20 ms period of the SWC spike phase and varied across subjects and seizures. Sporadic coherence events between neuronal population spike counts and LFPs were observed during SWC seizures in high (∼80 Hz) gamma-band and during high-frequency oscillations (∼130 Hz). Maximum entropy models of the joint neuronal spiking probability, constrained only on single neurons' nonstationary coarse spiking rates and local network activation, explained most of the fine synchrony in both seizure types. Our findings indicate that fine neuronal ensemble synchrony occurs mostly during SWC, not gamma-band, seizures, and primarily during the initial phase of SWC spikes. Furthermore, these fine synchrony events result mostly from transient increases in overall neuronal network spiking rates, rather than changes in precise spiking correlations between specific pairs of neurons. PMID:25057195

Network and intrinsic cellular mechanisms underlying theta phase precession of hippocampal neurons.

PubMed

Maurer, Andrew P; McNaughton, Bruce L

2007-07-01

Hippocampal 'place cells' systematically shift their phase of firing in relation to the theta rhythm as an animal traverses the 'place field'. These dynamics imply that the neural ensemble begins each theta cycle at a point in its state-space that might 'represent' the current location of the rat, but that the ensemble 'looks ahead' during the rest of the cycle. Phase precession could result from intrinsic cellular dynamics involving interference of two oscillators of different frequencies, or from network interactions, similar to Hebb's 'phase sequence' concept, involving asymmetric synaptic connections. Both models have difficulties accounting for all of the available experimental data, however. A hybrid model, in which the look-ahead phenomenon implied by phase precession originates in superficial entorhinal cortex by some form of interference mechanism and is enhanced in the hippocampus proper by asymmetric synaptic plasticity during sequence encoding, seems to be consistent with available data, but as yet there is no fully satisfactory theoretical account of this phenomenon. This review is part of the INMED/TINS special issue Physiogenic and pathogenic oscillations: the beauty and the beast, based on presentations at the annual INMED/TINS symposium (http://inmednet.com).

An iterative ensemble quasi-linear data assimilation approach for integrated reservoir monitoring

NASA Astrophysics Data System (ADS)

Li, J. Y.; Kitanidis, P. K.

2013-12-01

Reservoir forecasting and management are increasingly relying on an integrated reservoir monitoring approach, which involves data assimilation to calibrate the complex process of multi-phase flow and transport in the porous medium. The numbers of unknowns and measurements arising in such joint inversion problems are usually very large. The ensemble Kalman filter and other ensemble-based techniques are popular because they circumvent the computational barriers of computing Jacobian matrices and covariance matrices explicitly and allow nonlinear error propagation. These algorithms are very useful but their performance is not well understood and it is not clear how many realizations are needed for satisfactory results. In this presentation we introduce an iterative ensemble quasi-linear data assimilation approach for integrated reservoir monitoring. It is intended for problems for which the posterior or conditional probability density function is not too different from a Gaussian, despite nonlinearity in the state transition and observation equations. The algorithm generates realizations that have the potential to adequately represent the conditional probability density function (pdf). Theoretical analysis sheds light on the conditions under which this algorithm should work well and explains why some applications require very few realizations while others require many. This algorithm is compared with the classical ensemble Kalman filter (Evensen, 2003) and with Gu and Oliver's (2007) iterative ensemble Kalman filter on a synthetic problem of monitoring a reservoir using wellbore pressure and flux data.

Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Orkoulas, Gerassimos; Panagiotopoulos, Athanassios Z.

1994-07-01

In this work, we investigate the liquid-vapor phase transition of the restricted primitive model of ionic fluids. We show that at the low temperatures where the phase transition occurs, the system cannot be studied by conventional molecular simulation methods because convergence to equilibrium is slow. To accelerate convergence, we propose cluster Monte Carlo moves capable of moving more than one particle at a time. We then address the issue of charged particle transfers in grand canonical and Gibbs ensemble Monte Carlo simulations, for which we propose a biased particle insertion/destruction scheme capable of sampling short interparticle distances. We compute the chemical potential for the restricted primitive model as a function of temperature and density from grand canonical Monte Carlo simulations and the phase envelope from Gibbs Monte Carlo simulations. Our calculated phase coexistence curve is in agreement with recent results of Caillol obtained on the four-dimensional hypersphere and our own earlier Gibbs ensemble simulations with single-ion transfers, with the exception of the critical temperature, which is lower in the current calculations. Our best estimates for the critical parameters are T*c=0.053, ρ*c=0.025. We conclude with possible future applications of the biased techniques developed here for phase equilibrium calculations for ionic fluids.

Revealing the distinct folding phases of an RNA three-helix junction.

PubMed

Plumridge, Alex; Katz, Andrea M; Calvey, George D; Elber, Ron; Kirmizialtin, Serdal; Pollack, Lois

2018-05-14

Remarkable new insight has emerged into the biological role of RNA in cells. RNA folding and dynamics enable many of these newly discovered functions, calling for an understanding of RNA self-assembly and conformational dynamics. Because RNAs pass through multiple structures as they fold, an ensemble perspective is required to visualize the flow through fleetingly populated sets of states. Here, we combine microfluidic mixing technology and small angle X-ray scattering (SAXS) to measure the Mg-induced folding of a small RNA domain, the tP5abc three helix junction. Our measurements are interpreted using ensemble optimization to select atomically detailed structures that recapitulate each experimental curve. Structural ensembles, derived at key stages in both time-resolved studies and equilibrium titrations, reproduce the features of known intermediates, and more importantly, offer a powerful new structural perspective on the time-progression of folding. Distinct collapse phases along the pathway appear to be orchestrated by specific interactions with Mg ions. These key interactions subsequently direct motions of the backbone that position the partners of tertiary contacts for later bonding, and demonstrate a remarkable synergy between Mg and RNA across numerous time-scales.

Hyper-Parallel Tempering Monte Carlo Method and It's Applications

NASA Astrophysics Data System (ADS)

Yan, Qiliang; de Pablo, Juan

2000-03-01

A new generalized hyper-parallel tempering Monte Carlo molecular simulation method is presented for study of complex fluids. The method is particularly useful for simulation of many-molecule complex systems, where rough energy landscapes and inherently long characteristic relaxation times can pose formidable obstacles to effective sampling of relevant regions of configuration space. The method combines several key elements from expanded ensemble formalisms, parallel-tempering, open ensemble simulations, configurational bias techniques, and histogram reweighting analysis of results. It is found to accelerate significantly the diffusion of a complex system through phase-space. In this presentation, we demonstrate the effectiveness of the new method by implementing it in grand canonical ensembles for a Lennard-Jones fluid, for the restricted primitive model of electrolyte solutions (RPM), and for polymer solutions and blends. Our results indicate that the new algorithm is capable of overcoming the large free energy barriers associated with phase transitions, thereby greatly facilitating the simulation of coexistence properties. It is also shown that the method can be orders of magnitude more efficient than previously available techniques. More importantly, the method is relatively simple and can be incorporated into existing simulation codes with minor efforts.

Model of random center vortex lines in continuous 2 +1 -dimensional spacetime

NASA Astrophysics Data System (ADS)

Altarawneh, Derar; Engelhardt, Michael; Höllwieser, Roman

2016-12-01

A picture of confinement in QCD based on a condensate of thick vortices with fluxes in the center of the gauge group (center vortices) is studied. Previous concrete model realizations of this picture utilized a hypercubic space-time scaffolding, which, together with many advantages, also has some disadvantages, e.g., in the treatment of vortex topological charge. In the present work, we explore a center vortex model which does not rely on such a scaffolding. Vortices are represented by closed random lines in continuous 2 +1 -dimensional space-time. These random lines are modeled as being piecewise linear, and an ensemble is generated by Monte Carlo methods. The physical space in which the vortex lines are defined is a torus with periodic boundary conditions. Besides moving, growing, and shrinking of the vortex configurations, also reconnections are allowed. Our ensemble therefore contains not a fixed but a variable number of closed vortex lines. This is expected to be important for realizing the deconfining phase transition. We study both vortex percolation and the potential V (R ) between the quark and antiquark as a function of distance R at different vortex densities, vortex segment lengths, reconnection conditions, and at different temperatures. We find three deconfinement phase transitions, as a function of density, as a function of vortex segment length, and as a function of temperature.

Attractors, universality, and inflation

NASA Astrophysics Data System (ADS)

Downes, Sean; Dutta, Bhaskar; Sinha, Kuver

2012-11-01

Studies of the initial conditions for inflation have conflicting predictions from exponential suppression to inevitability. At the level of phase space, this conflict arises from the competing intuitions of CPT invariance and thermodynamics. After reviewing this conflict, we enlarge the ensemble beyond phase space to include scalar potential data. We show how this leads to an important contribution from inflection point inflation, enhancing the likelihood of inflation to a power law, 1/Ne3. In the process, we emphasize the attractor dynamics of the gravity-scalar system and the existence of universality classes from inflection point inflation. Finally, we comment on the predictivity of inflation in light of these results.

Holographic Van der Waals phase transition of the higher-dimensional electrically charged hairy black hole

NASA Astrophysics Data System (ADS)

Li, Hui-Ling; Feng, Zhong-Wen; Zu, Xiao-Tao

2018-01-01

With motivation by holography, employing black hole entropy, two-point connection function and entanglement entropy, we show that, for the higher-dimensional Anti-de Sitter charged hairy black hole in the fixed charged ensemble, a Van der Waals-like phase transition can be observed. Furthermore, based on the Maxwell equal-area construction, we check numerically the equal-area law for a first order phase transition in order to further characterize the Van der Waals-like phase transition.

The forces on a single interacting Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Thu, Nguyen Van

2018-04-01

Using double parabola approximation for a single Bose-Einstein condensate confined between double slabs we proved that in grand canonical ensemble (GCE) the ground state with Robin boundary condition (BC) is favored, whereas in canonical ensemble (CE) our system undergoes from ground state with Robin BC to the one with Dirichlet BC in small-L region and vice versa for large-L region and phase transition in space of the ground state is the first order. The surface tension force and Casimir force are also considered in both CE and GCE in detail.

Decadal climate predictions improved by ocean ensemble dispersion filtering

NASA Astrophysics Data System (ADS)

Kadow, C.; Illing, S.; Kröner, I.; Ulbrich, U.; Cubasch, U.

2017-06-01

Decadal predictions by Earth system models aim to capture the state and phase of the climate several years in advance. Atmosphere-ocean interaction plays an important role for such climate forecasts. While short-term weather forecasts represent an initial value problem and long-term climate projections represent a boundary condition problem, the decadal climate prediction falls in-between these two time scales. In recent years, more precise initialization techniques of coupled Earth system models and increased ensemble sizes have improved decadal predictions. However, climate models in general start losing the initialized signal and its predictive skill from one forecast year to the next. Here we show that the climate prediction skill of an Earth system model can be improved by a shift of the ocean state toward the ensemble mean of its individual members at seasonal intervals. We found that this procedure, called ensemble dispersion filter, results in more accurate results than the standard decadal prediction. Global mean and regional temperature, precipitation, and winter cyclone predictions show an increased skill up to 5 years ahead. Furthermore, the novel technique outperforms predictions with larger ensembles and higher resolution. Our results demonstrate how decadal climate predictions benefit from ocean ensemble dispersion filtering toward the ensemble mean.