Real-time monitoring of clinical processes using complex event processing and transition systems.

PubMed

Meinecke, Sebastian

2014-01-01

Dependencies between tasks in clinical processes are often complex and error-prone. Our aim is to describe a new approach for the automatic derivation of clinical events identified via the behaviour of IT systems using Complex Event Processing. Furthermore we map these events on transition systems to monitor crucial clinical processes in real-time for preventing and detecting erroneous situations.

On system behaviour using complex networks of a compression algorithm

NASA Astrophysics Data System (ADS)

Walker, David M.; Correa, Debora C.; Small, Michael

2018-01-01

We construct complex networks of scalar time series using a data compression algorithm. The structure and statistics of the resulting networks can be used to help characterize complex systems, and one property, in particular, appears to be a useful discriminating statistic in surrogate data hypothesis tests. We demonstrate these ideas on systems with known dynamical behaviour and also show that our approach is capable of identifying behavioural transitions within electroencephalogram recordings as well as changes due to a bifurcation parameter of a chaotic system. The technique we propose is dependent on a coarse grained quantization of the original time series and therefore provides potential for a spatial scale-dependent characterization of the data. Finally the method is as computationally efficient as the underlying compression algorithm and provides a compression of the salient features of long time series.

Adaptive control for a class of nonlinear complex dynamical systems with uncertain complex parameters and perturbations

PubMed Central

Liu, Jian; Liu, Kexin; Liu, Shutang

2017-01-01

In this paper, adaptive control is extended from real space to complex space, resulting in a new control scheme for a class of n-dimensional time-dependent strict-feedback complex-variable chaotic (hyperchaotic) systems (CVCSs) in the presence of uncertain complex parameters and perturbations, which has not been previously reported in the literature. In detail, we have developed a unified framework for designing the adaptive complex scalar controller to ensure this type of CVCSs asymptotically stable and for selecting complex update laws to estimate unknown complex parameters. In particular, combining Lyapunov functions dependent on complex-valued vectors and back-stepping technique, sufficient criteria on stabilization of CVCSs are derived in the sense of Wirtinger calculus in complex space. Finally, numerical simulation is presented to validate our theoretical results. PMID:28467431

Adaptive control for a class of nonlinear complex dynamical systems with uncertain complex parameters and perturbations.

PubMed

Liu, Jian; Liu, Kexin; Liu, Shutang

2017-01-01

In this paper, adaptive control is extended from real space to complex space, resulting in a new control scheme for a class of n-dimensional time-dependent strict-feedback complex-variable chaotic (hyperchaotic) systems (CVCSs) in the presence of uncertain complex parameters and perturbations, which has not been previously reported in the literature. In detail, we have developed a unified framework for designing the adaptive complex scalar controller to ensure this type of CVCSs asymptotically stable and for selecting complex update laws to estimate unknown complex parameters. In particular, combining Lyapunov functions dependent on complex-valued vectors and back-stepping technique, sufficient criteria on stabilization of CVCSs are derived in the sense of Wirtinger calculus in complex space. Finally, numerical simulation is presented to validate our theoretical results.

Dose Response of Endotoxin on Hepatocyte and Muscle Mitochondrial Respiration In Vitro

PubMed Central

Brandt, Sebastian; Porta, Francesca; Jakob, Stephan M.; Takala, Jukka; Djafarzadeh, Siamak

2015-01-01

Introduction. Results on mitochondrial dysfunction in sepsis are controversial. We aimed to assess effects of LPS at wide dose and time ranges on hepatocytes and isolated skeletal muscle mitochondria. Methods. Human hepatocellular carcinoma cells (HepG2) were exposed to placebo or LPS (0.1, 1, and 10 μg/mL) for 4, 8, 16, and 24 hours and primary human hepatocytes to 1 μg/mL LPS or placebo (4, 8, and 16 hours). Mitochondria from porcine skeletal muscle samples were exposed to increasing doses of LPS (0.1–100 μg/mg) for 2 and 4 hours. Respiration rates of intact and permeabilized cells and isolated mitochondria were measured by high-resolution respirometry. Results. In HepG2 cells, LPS reduced mitochondrial membrane potential and cellular ATP content but did not modify basal respiration. Stimulated complex II respiration was reduced time-dependently using 1 μg/mL LPS. In primary human hepatocytes, stimulated mitochondrial complex II respiration was reduced time-dependently using 1 μg/mL LPS. In isolated porcine skeletal muscle mitochondria, stimulated respiration decreased at high doses (50 and 100 μg/mL LPS). Conclusion. LPS reduced cellular ATP content of HepG2 cells, most likely as a result of the induced decrease in membrane potential. LPS decreased cellular and isolated mitochondrial respiration in a time-dependent, dose-dependent and complex-dependent manner. PMID:25649304

Copulas and time series with long-ranged dependencies.

PubMed

Chicheportiche, Rémy; Chakraborti, Anirban

2014-04-01

We review ideas on temporal dependencies and recurrences in discrete time series from several areas of natural and social sciences. We revisit existing studies and redefine the relevant observables in the language of copulas (joint laws of the ranks). We propose that copulas provide an appropriate mathematical framework to study nonlinear time dependencies and related concepts-like aftershocks, Omori law, recurrences, and waiting times. We also critically argue, using this global approach, that previous phenomenological attempts involving only a long-ranged autocorrelation function lacked complexity in that they were essentially monoscale.

On time-dependent diffusion coefficients arising from stochastic processes with memory

NASA Astrophysics Data System (ADS)

Carpio-Bernido, M. Victoria; Barredo, Wilson I.; Bernido, Christopher C.

2017-08-01

Time-dependent diffusion coefficients arise from anomalous diffusion encountered in many physical systems such as protein transport in cells. We compare these coefficients with those arising from analysis of stochastic processes with memory that go beyond fractional Brownian motion. Facilitated by the Hida white noise functional integral approach, diffusion propagators or probability density functions (pdf) are obtained and shown to be solutions of modified diffusion equations with time-dependent diffusion coefficients. This should be useful in the study of complex transport processes.

Learning complex temporal patterns with resource-dependent spike timing-dependent plasticity.

PubMed

Hunzinger, Jason F; Chan, Victor H; Froemke, Robert C

2012-07-01

Studies of spike timing-dependent plasticity (STDP) have revealed that long-term changes in the strength of a synapse may be modulated substantially by temporal relationships between multiple presynaptic and postsynaptic spikes. Whereas long-term potentiation (LTP) and long-term depression (LTD) of synaptic strength have been modeled as distinct or separate functional mechanisms, here, we propose a new shared resource model. A functional consequence of our model is fast, stable, and diverse unsupervised learning of temporal multispike patterns with a biologically consistent spiking neural network. Due to interdependencies between LTP and LTD, dendritic delays, and proactive homeostatic aspects of the model, neurons are equipped to learn to decode temporally coded information within spike bursts. Moreover, neurons learn spike timing with few exposures in substantial noise and jitter. Surprisingly, despite having only one parameter, the model also accurately predicts in vitro observations of STDP in more complex multispike trains, as well as rate-dependent effects. We discuss candidate commonalities in natural long-term plasticity mechanisms.

Theoretical Framework and Empirical Evidence of Students' Cognitive Processes in Three Dimensions of Content, Complexity, and Time

ERIC Educational Resources Information Center

von Aufschnaiter, Claudia; von Aufschnaiter, Stefan

2003-01-01

In the literature, learners' cognitive development is mainly discussed with respect to changes in learners' content-dependent knowledge (conceptual change or growth). Additional dimensions of time and complexity may also be taken into account to describe cognitive processes in at least three dimensions. We discuss these three dimensions of…

On some universal features of the holographic quantum complexity of bulk singularities

NASA Astrophysics Data System (ADS)

Bolognesi, Stefano; Rabinovici, Eliezer; Roy, Shubho R.

2018-06-01

We perform a comparative study of the time dependence of the holographic quantum complexity of some space like singular bulk gravitational backgrounds. This is done by considering the two available notions of complexity, one that relates it to the maximal spatial volume and the other that relates it to the classical action of the Wheeler-de Witt patch. We calculate and compare the leading and the next to leading terms and find some universal features. The complexity decreases towards the singularity for both definitions, for all types of singularities studied. In addition the leading terms have the same quantitative behavior for both definitions in restricted number of cases and the behaviour itself is different for different singular backgrounds. The quantitative details of the next to leading terms, such as their specific form of time dependence, are found not to be universal. They vary between the different cases and between the different bulk definitions of complexity. We also address some technical points inherent to the calculation.

Time dependent neural network models for detecting changes of state in complex processes: applications in earth sciences and astronomy.

PubMed

Valdés, Julio J; Bonham-Carter, Graeme

2006-03-01

A computational intelligence approach is used to explore the problem of detecting internal state changes in time dependent processes; described by heterogeneous, multivariate time series with imprecise data and missing values. Such processes are approximated by collections of time dependent non-linear autoregressive models represented by a special kind of neuro-fuzzy neural network. Grid and high throughput computing model mining procedures based on neuro-fuzzy networks and genetic algorithms, generate: (i) collections of models composed of sets of time lag terms from the time series, and (ii) prediction functions represented by neuro-fuzzy networks. The composition of the models and their prediction capabilities, allows the identification of changes in the internal structure of the process. These changes are associated with the alternation of steady and transient states, zones with abnormal behavior, instability, and other situations. This approach is general, and its sensitivity for detecting subtle changes of state is revealed by simulation experiments. Its potential in the study of complex processes in earth sciences and astrophysics is illustrated with applications using paleoclimate and solar data.

Scale-dependent intrinsic entropies of complex time series.

PubMed

Yeh, Jia-Rong; Peng, Chung-Kang; Huang, Norden E

2016-04-13

Multi-scale entropy (MSE) was developed as a measure of complexity for complex time series, and it has been applied widely in recent years. The MSE algorithm is based on the assumption that biological systems possess the ability to adapt and function in an ever-changing environment, and these systems need to operate across multiple temporal and spatial scales, such that their complexity is also multi-scale and hierarchical. Here, we present a systematic approach to apply the empirical mode decomposition algorithm, which can detrend time series on various time scales, prior to analysing a signal's complexity by measuring the irregularity of its dynamics on multiple time scales. Simulated time series of fractal Gaussian noise and human heartbeat time series were used to study the performance of this new approach. We show that our method can successfully quantify the fractal properties of the simulated time series and can accurately distinguish modulations in human heartbeat time series in health and disease. © 2016 The Author(s).

The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion

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

Guo, Ran; Du, Jiulin, E-mail: jiulindu@aliyun.com

2015-08-15

We study the time behavior of the Fokker–Planck equation in Zwanzig’s rule (the backward-Ito’s rule) based on the Langevin equation of Brownian motion with an anomalous diffusion in a complex medium. The diffusion coefficient is a function in momentum space and follows a generalized fluctuation–dissipation relation. We obtain the precise time-dependent analytical solution of the Fokker–Planck equation and at long time the solution approaches to a stationary power-law distribution in nonextensive statistics. As a test, numerically we have demonstrated the accuracy and validity of the time-dependent solution. - Highlights: • The precise time-dependent solution of the Fokker–Planck equation with anomalousmore » diffusion is found. • The anomalous diffusion satisfies a generalized fluctuation–dissipation relation. • At long time the time-dependent solution approaches to a power-law distribution in nonextensive statistics. • Numerically we have demonstrated the accuracy and validity of the time-dependent solution.« less

Evolution of complexity following a quantum quench in free field theory

NASA Astrophysics Data System (ADS)

Alves, Daniel W. F.; Camilo, Giancarlo

2018-06-01

Using a recent proposal of circuit complexity in quantum field theories introduced by Jefferson and Myers, we compute the time evolution of the complexity following a smooth mass quench characterized by a time scale δ t in a free scalar field theory. We show that the dynamics has two distinct phases, namely an early regime of approximately linear evolution followed by a saturation phase characterized by oscillations around a mean value. The behavior is similar to previous conjectures for the complexity growth in chaotic and holographic systems, although here we have found that the complexity may grow or decrease depending on whether the quench increases or decreases the mass, and also that the time scale for saturation of the complexity is of order δ t (not parametrically larger).

Petri net-based dependability modeling methodology for reconfigurable field programmable gate arrays

NASA Astrophysics Data System (ADS)

Graczyk, Rafał; Orleański, Piotr; Poźniak, Krzysztof

2015-09-01

Dependability modeling is an important issue for aerospace and space equipment designers. From system level perspective, one has to choose from multitude of possible architectures, redundancy levels, component combinations in a way to meet desired properties and dependability and finally fit within required cost and time budgets. Modeling of such systems is getting harder as its levels of complexity grow together with demand for more functional and flexible, yet more available systems that govern more and more crucial parts of our civilization's infrastructure (aerospace transport systems, telecommunications, exploration probes). In this article promising method of modeling complex systems using Petri networks is introduced in context of qualitative and quantitative dependability analysis. This method, although with some limitation and drawback offer still convenient visual formal method of describing system behavior on different levels (functional, timing, random events) and offers straight correspondence to underlying mathematical engine, perfect for simulations and engineering support.

Modeling radionuclide migration from underground nuclear explosions

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

Harp, Dylan Robert; Stauffer, Philip H.; Viswanathan, Hari S.

2017-03-06

The travel time of radionuclide gases to the ground surface in fracture rock depends on many complex factors. Numerical simulators are the most complete repositories of knowledge of the complex processes governing radionuclide gas migration to the ground surface allowing us to verify conceptualizations of physical processes against observations and forecast radionuclide gas travel times to the ground surface and isotopic ratios

Time-dependent limited penetrable visibility graph analysis of nonstationary time series

NASA Astrophysics Data System (ADS)

Gao, Zhong-Ke; Cai, Qing; Yang, Yu-Xuan; Dang, Wei-Dong

2017-06-01

Recent years have witnessed the development of visibility graph theory, which allows us to analyze a time series from the perspective of complex network. We in this paper develop a novel time-dependent limited penetrable visibility graph (TDLPVG). Two examples using nonstationary time series from RR intervals and gas-liquid flows are provided to demonstrate the effectiveness of our approach. The results of the first example suggest that our TDLPVG method allows characterizing the time-varying behaviors and classifying heart states of healthy, congestive heart failure and atrial fibrillation from RR interval time series. For the second example, we infer TDLPVGs from gas-liquid flow signals and interestingly find that the deviation of node degree of TDLPVGs enables to effectively uncover the time-varying dynamical flow behaviors of gas-liquid slug and bubble flow patterns. All these results render our TDLPVG method particularly powerful for characterizing the time-varying features underlying realistic complex systems from time series.

Two different flavours of complexity in financial data

NASA Astrophysics Data System (ADS)

Buonocore, R. J.; Musmeci, N.; Aste, T.; Matteo, T. Di

2016-12-01

We discuss two elements that define the complexity of financial time series: one is the multiscaling property, which is linked to how the statistics of a single time-series changes with the time horizon; the second is the structure of dependency between time-series, which accounts for the collective behaviour, i.e. the market structure. Financial time-series have statistical properties which change with the time horizon and the quantification of such multiscaling property has been successful to distinguish among different degrees of development of markets, monitor the stability of firms and estimate risk. The study of the structure of dependency between time-series with the use of information filtering graphs can reveal important insight on the market structure highlighting risks, stress and portfolio management strategies. In this contribution we highlight achievements, major successes and discuss major challenges and open problems in the study of these two elements of complexity, hoping to attract the interest of more researchers in this research area. We indeed believe that with the advent of the Big Data era, the need and the further development of such approaches, designed to deal with systems with many degrees of freedom, have become more urgent.

Planning Complex Projects Automatically

NASA Technical Reports Server (NTRS)

Henke, Andrea L.; Stottler, Richard H.; Maher, Timothy P.

1995-01-01

Automated Manifest Planner (AMP) computer program applies combination of artificial-intelligence techniques to assist both expert and novice planners, reducing planning time by orders of magnitude. Gives planners flexibility to modify plans and constraints easily, without need for programming expertise. Developed specifically for planning space shuttle missions 5 to 10 years ahead, with modifications, applicable in general to planning other complex projects requiring scheduling of activities depending on other activities and/or timely allocation of resources. Adaptable to variety of complex scheduling problems in manufacturing, transportation, business, architecture, and construction.

Response of single bacterial cells to stress gives rise to complex history dependence at the population level

PubMed Central

Mathis, Roland; Ackermann, Martin

2016-01-01

Most bacteria live in ever-changing environments where periods of stress are common. One fundamental question is whether individual bacterial cells have an increased tolerance to stress if they recently have been exposed to lower levels of the same stressor. To address this question, we worked with the bacterium Caulobacter crescentus and asked whether exposure to a moderate concentration of sodium chloride would affect survival during later exposure to a higher concentration. We found that the effects measured at the population level depended in a surprising and complex way on the time interval between the two exposure events: The effect of the first exposure on survival of the second exposure was positive for some time intervals but negative for others. We hypothesized that the complex pattern of history dependence at the population level was a consequence of the responses of individual cells to sodium chloride that we observed: (i) exposure to moderate concentrations of sodium chloride caused delays in cell division and led to cell-cycle synchronization, and (ii) whether a bacterium would survive subsequent exposure to higher concentrations was dependent on the cell-cycle state. Using computational modeling, we demonstrated that indeed the combination of these two effects could explain the complex patterns of history dependence observed at the population level. Our insight into how the behavior of single cells scales up to processes at the population level provides a perspective on how organisms operate in dynamic environments with fluctuating stress exposure. PMID:26960998

Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

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

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

2014-03-14

The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneouslymore » integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics.« less

Multi-scale simulations of droplets in generic time-dependent flows

NASA Astrophysics Data System (ADS)

Milan, Felix; Biferale, Luca; Sbragaglia, Mauro; Toschi, Federico

2017-11-01

We study the deformation and dynamics of droplets in time-dependent flows using a diffuse interface model for two immiscible fluids. The numerical simulations are at first benchmarked against analytical results of steady droplet deformation, and further extended to the more interesting case of time-dependent flows. The results of these time-dependent numerical simulations are compared against analytical models available in the literature, which assume the droplet shape to be an ellipsoid at all times, with time-dependent major and minor axis. In particular we investigate the time-dependent deformation of a confined droplet in an oscillating Couette flow for the entire capillary range until droplet break-up. In this way these multi component simulations prove to be a useful tool to establish from ``first principles'' the dynamics of droplets in complex flows involving multiple scales. European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No 642069. & European Research Council under the European Community's Seventh Framework Program, ERC Grant Agreement No 339032.

Time-dependent LXR/RXR pathway modulation characterizes capillary remodeling in inflammatory corneal neovascularization.

PubMed

Mukwaya, Anthony; Lennikov, Anton; Xeroudaki, Maria; Mirabelli, Pierfrancesco; Lachota, Mieszko; Jensen, Lasse; Peebo, Beatrice; Lagali, Neil

2018-05-01

Inflammation in the normally immune-privileged cornea can initiate a pathologic angiogenic response causing vision-threatening corneal neovascularization. Inflammatory pathways, however, are numerous, complex and are activated in a time-dependent manner. Effective resolution of inflammation and associated angiogenesis in the cornea requires knowledge of these pathways and their time dependence, which has, to date, remained largely unexplored. Here, using a model of endogenous resolution of inflammation-induced corneal angiogenesis, we investigate the time dependence of inflammatory genes in effecting capillary regression and the return of corneal transparency. Endogenous capillary regression was characterized by a progressive thinning and remodeling of angiogenic capillaries and inflammatory cell retreat in vivo in the rat cornea. By whole-genome longitudinal microarray analysis, early suppression of VEGF ligand-receptor signaling and inflammatory pathways preceded an unexpected later-phase preferential activation of LXR/RXR, PPARα/RXRα and STAT3 canonical pathways, with a concurrent attenuation of LPS/IL-1 inhibition of RXR function and Wnt/β-catenin signaling pathways. Potent downstream inflammatory cytokines such as Cxcl5, IL-1β, IL-6 and Ccl2 were concomitantly downregulated during the remodeling phase. Upstream regulators of the inflammatory pathways included Socs3, Sparc and ApoE. A complex and coordinated time-dependent interplay between pro- and anti-inflammatory signaling pathways highlights a potential anti-inflammatory role of LXR/RXR, PPARα/RXRα and STAT3 signaling pathways in resolving inflammatory corneal angiogenesis.

Complex logic functions implemented with quantum dot bionanophotonic circuits.

PubMed

Claussen, Jonathan C; Hildebrandt, Niko; Susumu, Kimihiro; Ancona, Mario G; Medintz, Igor L

2014-03-26

We combine quantum dots (QDs) with long-lifetime terbium complexes (Tb), a near-IR Alexa Fluor dye (A647), and self-assembling peptides to demonstrate combinatorial and sequential bionanophotonic logic devices that function by time-gated Förster resonance energy transfer (FRET). Upon excitation, the Tb-QD-A647 FRET-complex produces time-dependent photoluminescent signatures from multi-FRET pathways enabled by the capacitor-like behavior of the Tb. The unique photoluminescent signatures are manipulated by ratiometrically varying dye/Tb inputs and collection time. Fluorescent output is converted into Boolean logic states to create complex arithmetic circuits including the half-adder/half-subtractor, 2:1 multiplexer/1:2 demultiplexer, and a 3-digit, 16-combination keypad lock.

Lower bound on the time complexity of local adiabatic evolution

NASA Astrophysics Data System (ADS)

Chen, Zhenghao; Koh, Pang Wei; Zhao, Yan

2006-11-01

The adiabatic theorem of quantum physics has been, in recent times, utilized in the design of local search quantum algorithms, and has been proven to be equivalent to standard quantum computation, that is, the use of unitary operators [D. Aharonov in Proceedings of the 45th Annual Symposium on the Foundations of Computer Science, 2004, Rome, Italy (IEEE Computer Society Press, New York, 2004), pp. 42-51]. Hence, the study of the time complexity of adiabatic evolution algorithms gives insight into the computational power of quantum algorithms. In this paper, we present two different approaches of evaluating the time complexity for local adiabatic evolution using time-independent parameters, thus providing effective tests (not requiring the evaluation of the entire time-dependent gap function) for the time complexity of newly developed algorithms. We further illustrate our tests by displaying results from the numerical simulation of some problems, viz. specially modified instances of the Hamming weight problem.

A simple and fast representation space for classifying complex time series

NASA Astrophysics Data System (ADS)

Zunino, Luciano; Olivares, Felipe; Bariviera, Aurelio F.; Rosso, Osvaldo A.

2017-03-01

In the context of time series analysis considerable effort has been directed towards the implementation of efficient discriminating statistical quantifiers. Very recently, a simple and fast representation space has been introduced, namely the number of turning points versus the Abbe value. It is able to separate time series from stationary and non-stationary processes with long-range dependences. In this work we show that this bidimensional approach is useful for distinguishing complex time series: different sets of financial and physiological data are efficiently discriminated. Additionally, a multiscale generalization that takes into account the multiple time scales often involved in complex systems has been also proposed. This multiscale analysis is essential to reach a higher discriminative power between physiological time series in health and disease.

Advances In High Temperature (Viscoelastoplastic) Material Modeling for Thermal Structural Analysis

NASA Technical Reports Server (NTRS)

Arnold, Steven M.; Saleeb, Atef F.

2005-01-01

Typical High Temperature Applications High Temperature Applications Demand High Performance Materials: 1) Complex Thermomechanical Loading; 2) Complex Material response requires Time-Dependent/Hereditary Models: Viscoelastic/Viscoplastic; and 3) Comprehensive Characterization (Tensile, Creep, Relaxation) for a variety of material systems.

Tour time in a two-route traffic system controlled by signals

NASA Astrophysics Data System (ADS)

Nagatani, Takashi; Naito, Yuichi

2011-11-01

We study the dynamic behavior of vehicular traffic in a two-route system with a series of signals (traffic lights) at low density where the number of signals on route A is different from that on route B. We investigate the dependence of the tour time on the route for some strategies of signal control. The nonlinear dynamic model of a two-route traffic system controlled by signals is presented by nonlinear maps. The vehicular traffic exhibits a very complex behavior, depending on the cycle time, the phase difference, and the irregularity. The dependence of the tour time on the route choice is clarified for the signal strategies.

Supervised spike-timing-dependent plasticity: a spatiotemporal neuronal learning rule for function approximation and decisions.

PubMed

Franosch, Jan-Moritz P; Urban, Sebastian; van Hemmen, J Leo

2013-12-01

How can an animal learn from experience? How can it train sensors, such as the auditory or tactile system, based on other sensory input such as the visual system? Supervised spike-timing-dependent plasticity (supervised STDP) is a possible answer. Supervised STDP trains one modality using input from another one as "supervisor." Quite complex time-dependent relationships between the senses can be learned. Here we prove that under very general conditions, supervised STDP converges to a stable configuration of synaptic weights leading to a reconstruction of primary sensory input.

Improved Multi-Axial, Temperature and Time Dependent (MATT) Failure Model

NASA Technical Reports Server (NTRS)

Richardson, D. E.; Anderson, G. L.; Macon, D. J.

2002-01-01

An extensive effort has recently been completed by the Space Shuttle's Reusable Solid Rocket Motor (RSRM) nozzle program to completely characterize the effects of multi-axial loading, temperature and time on the failure characteristics of three filled epoxy adhesives (TIGA 321, EA913NA, EA946). As part of this effort, a single general failure criterion was developed that accounted for these effects simultaneously. This model was named the Multi- Axial, Temperature, and Time Dependent or MATT failure criterion. Due to the intricate nature of the failure criterion, some parameters were required to be calculated using complex equations or numerical methods. This paper documents some simple but accurate modifications to the failure criterion to allow for calculations of failure conditions without complex equations or numerical techniques.

Time-Dependent ATR-FTIR Spectroscopic Studies on Fatty Acid Diffusion and the Formation of Metal Soaps in Oil Paint Model Systems.

PubMed

Baij, Lambert; Hermans, Joen J; Keune, Katrien; Iedema, Piet

2018-06-18

The formation of metal soaps (metal complexes of saturated fatty acids) is a serious problem affecting the appearance and structural integrity of many oil paintings. Tailored model systems for aged oil paint and time-dependent attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy were used to study the diffusion of palmitic acid and subsequent metal soap crystallization. The simultaneous presence of free saturated fatty acids and polymer-bound metal carboxylates leads to rapid metal soap crystallization, following a complex mechanism that involves both acid and metal diffusion. Solvent flow, water, and pigments all enhance metal soap crystallization in the model systems. These results contribute to the development of paint cleaning strategies, a better understanding of oil paint degradation, and highlight the potential of time-dependent ATR-FTIR spectroscopy for studying dynamic processes in polymer films. © 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Cdk1 Regulates the Temporal Recruitment of Telomerase and Cdc13-Stn1-Ten1 Complex for Telomere Replication

PubMed Central

Liu, Chang-Ching; Gopalakrishnan, Veena; Poon, Lai-Fong; Yan, TingDong

2014-01-01

In budding yeast (Saccharomyces cerevisiae), the cell cycle-dependent telomere elongation by telomerase is controlled by the cyclin-dependent kinase 1 (Cdk1). The telomere length homeostasis is balanced between telomerase-unextendable and telomerase-extendable states that both require Cdc13. The recruitment of telomerase complex by Cdc13 promotes telomere elongation, while the formation of Cdc13-Stn1-Ten1 (CST) complex at the telomere blocks telomere elongation by telomerase. However, the cellular signaling that regulates the timing of the telomerase-extendable and telomerase-unextendable states is largely unknown. Phosphorylation of Cdc13 by Cdk1 promotes the interaction between Cdc13 and Est1 and hence telomere elongation. Here, we show that Cdk1 also phosphorylates Stn1 at threonine 223 and serine 250 both in vitro and in vivo, and these phosphorylation events are essential for the stability of the CST complexes at the telomeres. By controlling the timing of Cdc13 and Stn1 phosphorylations during cell cycle progression, Cdk1 regulates the temporal recruitment of telomerase complexes and CST complexes to the telomeres to facilitate telomere maintenance. PMID:24164896

The Use of Electrospray Mass Spectrometry to Determine Speciation in a Dynamic Combinatorial Library for Anion Recognition

PubMed Central

Phillips, Hazel I A; Chernikov, Aleksey V; Fletcher, Nicholas C; Ashcroft, Alison E; Ault, James R; Filby, Maria H; Wilson, Andrew J

2012-01-01

The composition of a dynamic mixture of similar 2,2′-bipyridine complexes of iron(II) bearing either an amide (5-benzylamido-2,2′-bipyridine and 5-(2-methoxyethane)amido-2,2′-bipyridine) or an ester (2,2′-bipyridine-5-carboxylic acid benzylester and 2,2′-bipyridine-5-carboxylic acid 2-methoxyethane ester) side chain have been evaluated by electrospray mass spectroscopy in acetonitrile. The time taken for the complexes to come to equilibrium appears to be dependent on the counteranion, with chloride causing a rapid redistribution of two preformed heteroleptic complexes (of the order of 1 hour), whereas the time it takes in the presence of tetrafluoroborate salts is in excess of 24 h. Similarly the final distribution of products is dependent on the anion present, with the presence of chloride, and to a lesser extent bromide, preferring three amide-functionalized ligands, and a slight preference for an appended benzyl over a methoxyethyl group. Furthermore, for the first time, this study shows that the distribution of a dynamic library of metal complexes monitored by ESI-MS can adapt following the introduction of a different anion, in this case tetrabutylammonium chloride to give the most favoured heteroleptic complex despite the increasing ionic strength of the solution. PMID:22996943

Accuracy of travel time distribution (TTD) models as affected by TTD complexity, observation errors, and model and tracer selection

USGS Publications Warehouse

Green, Christopher T.; Zhang, Yong; Jurgens, Bryant C.; Starn, J. Jeffrey; Landon, Matthew K.

2014-01-01

Analytical models of the travel time distribution (TTD) from a source area to a sample location are often used to estimate groundwater ages and solute concentration trends. The accuracies of these models are not well known for geologically complex aquifers. In this study, synthetic datasets were used to quantify the accuracy of four analytical TTD models as affected by TTD complexity, observation errors, model selection, and tracer selection. Synthetic TTDs and tracer data were generated from existing numerical models with complex hydrofacies distributions for one public-supply well and 14 monitoring wells in the Central Valley, California. Analytical TTD models were calibrated to synthetic tracer data, and prediction errors were determined for estimates of TTDs and conservative tracer (NO3−) concentrations. Analytical models included a new, scale-dependent dispersivity model (SDM) for two-dimensional transport from the watertable to a well, and three other established analytical models. The relative influence of the error sources (TTD complexity, observation error, model selection, and tracer selection) depended on the type of prediction. Geological complexity gave rise to complex TTDs in monitoring wells that strongly affected errors of the estimated TTDs. However, prediction errors for NO3− and median age depended more on tracer concentration errors. The SDM tended to give the most accurate estimates of the vertical velocity and other predictions, although TTD model selection had minor effects overall. Adding tracers improved predictions if the new tracers had different input histories. Studies using TTD models should focus on the factors that most strongly affect the desired predictions.

Optimal adaptive control for quantum metrology with time-dependent Hamiltonians.

PubMed

Pang, Shengshi; Jordan, Andrew N

2017-03-09

Quantum metrology has been studied for a wide range of systems with time-independent Hamiltonians. For systems with time-dependent Hamiltonians, however, due to the complexity of dynamics, little has been known about quantum metrology. Here we investigate quantum metrology with time-dependent Hamiltonians to bridge this gap. We obtain the optimal quantum Fisher information for parameters in time-dependent Hamiltonians, and show proper Hamiltonian control is generally necessary to optimize the Fisher information. We derive the optimal Hamiltonian control, which is generally adaptive, and the measurement scheme to attain the optimal Fisher information. In a minimal example of a qubit in a rotating magnetic field, we find a surprising result that the fundamental limit of T 2 time scaling of quantum Fisher information can be broken with time-dependent Hamiltonians, which reaches T 4 in estimating the rotation frequency of the field. We conclude by considering level crossings in the derivatives of the Hamiltonians, and point out additional control is necessary for that case.

Optimal adaptive control for quantum metrology with time-dependent Hamiltonians

PubMed Central

Pang, Shengshi; Jordan, Andrew N.

2017-01-01

Quantum metrology has been studied for a wide range of systems with time-independent Hamiltonians. For systems with time-dependent Hamiltonians, however, due to the complexity of dynamics, little has been known about quantum metrology. Here we investigate quantum metrology with time-dependent Hamiltonians to bridge this gap. We obtain the optimal quantum Fisher information for parameters in time-dependent Hamiltonians, and show proper Hamiltonian control is generally necessary to optimize the Fisher information. We derive the optimal Hamiltonian control, which is generally adaptive, and the measurement scheme to attain the optimal Fisher information. In a minimal example of a qubit in a rotating magnetic field, we find a surprising result that the fundamental limit of T2 time scaling of quantum Fisher information can be broken with time-dependent Hamiltonians, which reaches T4 in estimating the rotation frequency of the field. We conclude by considering level crossings in the derivatives of the Hamiltonians, and point out additional control is necessary for that case. PMID:28276428

Observations on Complexity and Costs for Over Three Decades of Communications Satellites

NASA Astrophysics Data System (ADS)

Bearden, David A.

2002-01-01

This paper takes an objective look at approximately thirty communications satellites built over three decades using a complexity index as an economic model. The complexity index is derived from a number of technical parameters including dry mass, end-of-life- power, payload type, communication bands, spacecraft lifetime, and attitude control approach. Complexity is then plotted versus total satellite cost and development time (defined as contract start to first launch). A comparison of the relative cost and development time for various classes of communications satellites and conclusions regarding dependence on system complexity are presented. Observations regarding inherent differences between commercially acquired systems and those procured by government organizations are also presented. A process is described where a new communications system in the formative stage may be compared against similarly "complex" missions of the recent past to balance risk within allotted time and funds. 1

Complex Riccati equations as a link between different approaches for the description of dissipative and irreversible systems

NASA Astrophysics Data System (ADS)

Schuch, Dieter

2012-08-01

Quantum mechanics is essentially described in terms of complex quantities like wave functions. The interesting point is that phase and amplitude of the complex wave function are not independent of each other, but coupled by some kind of conservation law. This coupling exists in time-independent quantum mechanics and has a counterpart in its time-dependent form. It can be traced back to a reformulation of quantum mechanics in terms of nonlinear real Ermakov equations or equivalent complex nonlinear Riccati equations, where the quadratic term in the latter equation explains the origin of the phase-amplitude coupling. Since realistic physical systems are always in contact with some kind of environment this aspect is also taken into account. In this context, different approaches for describing open quantum systems, particularly effective ones, are discussed and compared. Certain kinds of nonlinear modifications of the Schrödinger equation are discussed as well as their interrelations and their relations to linear approaches via non-unitary transformations. The modifications of the aforementioned Ermakov and Riccati equations when environmental effects are included can be determined in the time-dependent case. From formal similarities conclusions can be drawn how the equations of time-independent quantum mechanics can be modified to also incluce the enviromental aspects.

Ferromagnetism and spin-dependent transport at a complex oxide interface

NASA Astrophysics Data System (ADS)

Ayino, Yilikal; Xu, Peng; Tigre-Lazo, Juan; Yue, Jin; Jalan, Bharat; Pribiag, Vlad S.

2018-03-01

Complex oxide interfaces are a promising platform for studying a wide array of correlated electron phenomena in low dimensions, including magnetism and superconductivity. The microscopic origin of these phenomena in complex oxide interfaces remains an open question. Here we investigate the magnetic properties of semi-insulating NdTi O3/SrTi O3 (NTO/STO) interfaces and present the first millikelvin study of NTO/STO. The magnetoresistance (MR) reveals signatures of local ferromagnetic order and of spin-dependent thermally activated transport, which are described quantitatively by a simple phenomenological model. We discuss possible origins of the interfacial ferromagnetism. In addition, the MR also shows transient hysteretic features on a time scale of ˜10 -100 s . We demonstrate that these are consistent with an extrinsic magnetothermal origin, which may have been misinterpreted in previous reports of magnetism in STO-based oxide interfaces. The existence of these two MR regimes (steady-state and transient) highlights the importance of time-dependent measurements for distinguishing signatures of ferromagnetism from other effects that can produce hysteresis at low temperatures.

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.

PubMed

Cukras, Janusz; Kauczor, Joanna; Norman, Patrick; Rizzo, Antonio; Rikken, Geert L J A; Coriani, Sonia

2016-05-21

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree-Fock and time-dependent density functional theory. Magneto-chiral dichroism and magneto-chiral birefringence spectra in the (resonant) frequency region below the first ionization threshold of R-methyloxirane and l-alanine are presented and compared with the corresponding results obtained for both the electronic circular dichroism and the magnetic circular dichroism. The additional information content yielded by the magneto-chiral phenomena, as well as their potential experimental detectability for the selected species, is discussed.

Making Student Online Teams Work

ERIC Educational Resources Information Center

Olsen, Joel; Kalinski, Ray

2017-01-01

Online professors typically assign teams based on time zones, performance, or alphabet, but are these the best ways to position student virtual teams for success? Personality and task complexity could provide additional direction. Personality and task complexity were used as independent variables related to the depended variable of team…

Path induced coherent energy transfer in light-harvesting complexes in purple bacteria

NASA Astrophysics Data System (ADS)

Sun, Kewei; Ye, Jun; Zhao, Yang

2014-09-01

Features of path dependent energy transfer in a dual-ring light-harvesting (LH2) complexes (B850) system have been examined in detail systematically. The Frenkel-Dirac time dependent variational method with the Davydov D1 Ansatz is employed with detailed evolution of polaron dynamics in real space readily obtained. It is found that the phase of the transmission amplitude through the LH2 complexes plays an important role in constructing the coherent excitonic energy transfer. It is also found that the symmetry breaking caused by the dimerization of bacteriochlorophylls and coherence or correlation between two rings will be conducive in enhancing the exciton transfer efficiency.

Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

NASA Astrophysics Data System (ADS)

Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

2017-07-01

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

Real-Time Measurement of Host Bioenergetics During Mycobacterium Tuberculosis Infection

DTIC Science & Technology

2015-05-01

antimycobacterial drugs on Mtb bioenergetics. We focused on Clofazimine (CFZ, targets Complex I), Bedaquiline (BDQ/TMC207, targets Complex V) and Q203 (targets... Complex III). Firstly we investigated the effect of CFZ and BDQ on the OCR profiles of Mtb mc2 6230 (Figure 3). These experiments were done in...addition with of CFZ. The decrease in OCR is consistent with ETC complex inhibition. BDQ caused a very surprising concentration-depended increase

Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

DTIC Science & Technology

2013-08-20

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

Comparative studies on mitochondrial electron transport chain complexes of Sitophilus zeamais treated with allyl isothiocyanate and calcium phosphide.

PubMed

Zhang, Chao; Wu, Hua; Zhao, Yuan; Ma, Zhiqing; Zhang, Xing

2016-01-01

With Sitophilus zeamais as the target organism, the present study for the first time attempted to elucidate the comparative effects between allyl isothiocyanate (AITC) and calcium phosphide (Ca3P2), exposure on mitochondrial electron transport chain (ETC.) complex I & IV and their downstream effects on enzymes relevant to reactive oxygen species (ROS). In vivo, both AITC and Ca3P2 inhibited complex I and IV with similar downstream effects. In contrast with Ca3P2, the inhibition of complex I caused by AITC was dependent on time and dose. In vitro, AITC inhibited complex IV more significantly than complex I. These results indicate that mitochondrial complex IV is the primary target of AITC, and that complex I is another potential target. Copyright © 2015 Elsevier B.V. All rights reserved.

Estimation of Dynamic Systems for Gene Regulatory Networks from Dependent Time-Course Data.

PubMed

Kim, Yoonji; Kim, Jaejik

2018-06-15

Dynamic system consisting of ordinary differential equations (ODEs) is a well-known tool for describing dynamic nature of gene regulatory networks (GRNs), and the dynamic features of GRNs are usually captured through time-course gene expression data. Owing to high-throughput technologies, time-course gene expression data have complex structures such as heteroscedasticity, correlations between genes, and time dependence. Since gene experiments typically yield highly noisy data with small sample size, for a more accurate prediction of the dynamics, the complex structures should be taken into account in ODE models. Hence, this study proposes an ODE model considering such data structures and a fast and stable estimation method for the ODE parameters based on the generalized profiling approach with data smoothing techniques. The proposed method also provides statistical inference for the ODE estimator and it is applied to a zebrafish retina cell network.

Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics

PubMed Central

2015-01-01

Unimolecular gas-phase laser-photodissociation reaction mechanisms of open-shell lanthanide cyclopentadienyl complexes, Ln(Cp)3 and Ln(TMCp)3, are analyzed from experimental and computational perspectives. The most probable pathways for the photoreactions are inferred from photoionization time-of-flight mass spectrometry (PI-TOF-MS), which provides the sequence of reaction intermediates and the distribution of final products. Time-dependent excited-state molecular dynamics (TDESMD) calculations provide insight into the electronic mechanisms for the individual steps of the laser-driven photoreactions for Ln(Cp)3. Computational analysis correctly predicts several key reaction products as well as the observed branching between two reaction pathways: (1) ligand ejection and (2) ligand cracking. Simulations support our previous assertion that both reaction pathways are initiated via a ligand-to-metal charge-transfer (LMCT) process. For the more complex chemistry of the tetramethylcyclopentadienyl complexes Ln(TMCp)3, TMESMD is less tractable, but computational geometry optimization reveals the structures of intermediates deduced from PI-TOF-MS, including several classic “tuck-in” structures and products of Cp ring expansion. The results have important implications for metal–organic catalysis and laser-assisted metal–organic chemical vapor deposition (LCVD) of insulators with high dielectric constants. PMID:24910492

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

PubMed

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

NASA Astrophysics Data System (ADS)

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-01

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations.

PubMed

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-28

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν=0→ν≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H 2 - in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H 2 - is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H 2 - with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

Can a simple lumped parameter model simulate complex transit time distributions? Benchmarking experiments in a virtual watershed.

NASA Astrophysics Data System (ADS)

Wilusz, D. C.; Maxwell, R. M.; Buda, A. R.; Ball, W. P.; Harman, C. J.

2016-12-01

The catchment transit-time distribution (TTD) is the time-varying, probabilistic distribution of water travel times through a watershed. The TTD is increasingly recognized as a useful descriptor of a catchment's flow and transport processes. However, TTDs are temporally complex and cannot be observed directly at watershed scale. Estimates of TTDs depend on available environmental tracers (such as stable water isotopes) and an assumed model whose parameters can be inverted from tracer data. All tracers have limitations though, such as (typically) short periods of observation or non-conservative behavior. As a result, models that faithfully simulate tracer observations may nonetheless yield TTD estimates with significant errors at certain times and water ages, conditioned on the tracer data available and the model structure. Recent advances have shown that time-varying catchment TTDs can be parsimoniously modeled by the lumped parameter rank StorAge Selection (rSAS) model, in which an rSAS function relates the distribution of water ages in outflows to the composition of age-ranked water in storage. Like other TTD models, rSAS is calibrated and evaluated against environmental tracer data, and the relative influence of tracer-dependent and model-dependent error on its TTD estimates is poorly understood. The purpose of this study is to benchmark the ability of different rSAS formulations to simulate TTDs in a complex, synthetic watershed where the lumped model can be calibrated and directly compared to a virtually "true" TTD. This experimental design allows for isolation of model-dependent error from tracer-dependent error. The integrated hydrologic model ParFlow with SLIM-FAST particle tracking code is used to simulate the watershed and its true TTD. To add field intelligence, the ParFlow model is populated with over forty years of hydrometric and physiographic data from the WE-38 subwatershed of the USDA's Mahantango Creek experimental catchment in PA, USA. The results are intended to give practical insight into tradeoffs between rSAS model structure and skill, and define a new performance benchmark to which other transit time models can be compared.

Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments

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

Liu, Chongxuan; Shang, Jianying; Kerisit, Sebastien N.

Scale-dependency of uranyl[U(VI)] surface complexation rates was investigated in stirred flow-cell and column systems using a U(VI)-contaminated sediment from the US Department of Energy, Hanford site, WA. The experimental results were used to estimate the apparent rate of U(VI) surface complexation at the grain-scale and in porous media. Numerical simulations using molecular, pore-scale, and continuum models were performed to provide insights into and to estimate the rate constants of U(VI) surface complexation at the different scales. The results showed that the grain-scale rate constant of U(VI) surface complexation was over 3 to 10 orders of magnitude smaller, dependent on themore » temporal scale, than the rate constant calculated using the molecular simulations. The grain-scale rate was faster initially and slower with time, showing the temporal scale-dependency. The largest rate constant at the grain-scale decreased additional 2 orders of magnitude when the rate was scaled to the porous media in the column. The scaling effect from the grain-scale to the porous media became less important for the slower sorption sites. Pore-scale simulations revealed the importance of coupled mass transport and reactions in both intragranular and inter-granular domains, which caused both spatial and temporal dependence of U(VI) surface complexation rates in the sediment. Pore-scale simulations also revealed a new rate-limiting mechanism in the intragranular porous domains that the rate of coupled diffusion and surface complexation reaction was slower than either process alone. The results provided important implications for developing models to scale geochemical/biogeochemical reactions.« less

Closed-Loop Control of Complex Networks: A Trade-Off between Time and Energy

NASA Astrophysics Data System (ADS)

Sun, Yong-Zheng; Leng, Si-Yang; Lai, Ying-Cheng; Grebogi, Celso; Lin, Wei

2017-11-01

Controlling complex nonlinear networks is largely an unsolved problem at the present. Existing works focus either on open-loop control strategies and their energy consumptions or on closed-loop control schemes with an infinite-time duration. We articulate a finite-time, closed-loop controller with an eye toward the physical and mathematical underpinnings of the trade-off between the control time and energy as well as their dependence on the network parameters and structure. The closed-loop controller is tested on a large number of real systems including stem cell differentiation, food webs, random ecosystems, and spiking neuronal networks. Our results represent a step forward in developing a rigorous and general framework to control nonlinear dynamical networks with a complex topology.

The 2-Oxoacid Dehydrogenase Complexes in Mitochondria Can Produce Superoxide/Hydrogen Peroxide at Much Higher Rates Than Complex I*

PubMed Central

Quinlan, Casey L.; Goncalves, Renata L. S.; Hey-Mogensen, Martin; Yadava, Nagendra; Bunik, Victoria I.; Brand, Martin D.

2014-01-01

Several flavin-dependent enzymes of the mitochondrial matrix utilize NAD+ or NADH at about the same operating redox potential as the NADH/NAD+ pool and comprise the NADH/NAD+ isopotential enzyme group. Complex I (specifically the flavin, site IF) is often regarded as the major source of matrix superoxide/H2O2 production at this redox potential. However, the 2-oxoglutarate dehydrogenase (OGDH), branched-chain 2-oxoacid dehydrogenase (BCKDH), and pyruvate dehydrogenase (PDH) complexes are also capable of considerable superoxide/H2O2 production. To differentiate the superoxide/H2O2-producing capacities of these different mitochondrial sites in situ, we compared the observed rates of H2O2 production over a range of different NAD(P)H reduction levels in isolated skeletal muscle mitochondria under conditions that favored superoxide/H2O2 production from complex I, the OGDH complex, the BCKDH complex, or the PDH complex. The rates from all four complexes increased at higher NAD(P)H/NAD(P)+ ratios, although the 2-oxoacid dehydrogenase complexes produced superoxide/H2O2 at high rates only when oxidizing their specific 2-oxoacid substrates and not in the reverse reaction from NADH. At optimal conditions for each system, superoxide/H2O2 was produced by the OGDH complex at about twice the rate from the PDH complex, four times the rate from the BCKDH complex, and eight times the rate from site IF of complex I. Depending on the substrates present, the dominant sites of superoxide/H2O2 production at the level of NADH may be the OGDH and PDH complexes, but these activities may often be misattributed to complex I. PMID:24515115

Understanding the stopover of migratory birds: a scale dependent approach

Treesearch

Frank R. Moore; Mark S. Woodrey; Jeffrey J. Buler; Stefan Woltmann; Ted R. Simons

2005-01-01

The development of comprehensive conservation strategies and management plans for migratory birds depends on understanding migrant-habitat relations throughout the annual cycle, including the time when migrants stopover en route. Yet, the complexity of migration makes the assessment of habitat requirements and development of a comprehensive...

The thermochromic behavior of aromatic amine-SO2 charge transfer complexes

NASA Astrophysics Data System (ADS)

Monezi, Natália M.; Borin, Antonio C.; Santos, Paulo S.; Ando, Rômulo A.

2017-02-01

The distinct thermochromism observed in solutions containing N,N-dimethylaniline (DMA) and N,N-diethylaniline (DEA) and SO2 was investigated by resonance Raman spectroscopy in a wide range of temperatures. The results indicate in addition to the charge transfer (CT) complexes DMA-SO2 and DEA-SO2, the presence of collision complexes involving the CT complexes and excess DMA and DEA molecules. The latter in fact is the chromophore responsible for the long wavelength absorption originating the color. The Raman signature of the collision complex was attributed to the distinct enhancement of a band at 1140 cm- 1 assigned to νs(SO2), in contrast to the same mode in the 1:1 complex at 1115 cm- 1. The intensity of such band, assigned to the collision complex is favored at high temperatures and depends on the steric hindrance associated to amines, as well as the SO2 molar fraction. Quantum chemical calculations based on time-dependent density functional theory (TDDFT) support the proposed interpretation.

Peptide-dependent Conformational Fluctuation Determines the Stability of the Human Leukocyte Antigen Class I Complex*

PubMed Central

Yanaka, Saeko; Ueno, Takamasa; Shi, Yi; Qi, Jianxun; Gao, George F.; Tsumoto, Kouhei; Sugase, Kenji

2014-01-01

In immune-mediated control of pathogens, human leukocyte antigen (HLA) class I presents various antigenic peptides to CD8+ T-cells. Long-lived peptide presentation is important for efficient antigen-specific T-cell activation. Presentation time depends on the peptide sequence and the stability of the peptide-HLA complex (pHLA). However, the determinant of peptide-dependent pHLA stability remains elusive. Here, to reveal the pHLA stabilization mechanism, we examined the crystal structures of an HLA class I allomorph in complex with HIV-derived peptides and evaluated site-specific conformational fluctuations using NMR. Although the crystal structures of various pHLAs were almost identical independent of the peptides, fluctuation analyses identified a peptide-dependent minor state that would be more tightly packed toward the peptide. The minor population correlated well with the thermostability and cell surface presentation of pHLA, indicating that this newly identified minor state is important for stabilizing the pHLA and facilitating T-cell recognition. PMID:25028510

Femtosecond dynamics of energy transfer in B800-850 light-harvesting complexes of Rhodobacter sphaeroides.

PubMed Central

Trautman, J K; Shreve, A P; Violette, C A; Frank, H A; Owens, T G; Albrecht, A C

1990-01-01

We report femtosecond transient absorption studies of energy transfer dynamics in the B800-850 light-harvesting complex (LHC) of Rhodobacter sphaeroides 2.4.1. For complexes solubilized in lauryldimethylamine-N-oxide (LDAO), the carotenoid to bacteriochlorophyll (Bchl) B800 and carotenoid to Bchl B850 energy transfer times are 0.34 and 0.20 ps, respectively. The B800 to B850 energy transfer time is 2.5 ps. For complexes treated with lithium dodecyl sulfate (LDS), a carotenoid to B850 energy transfer time of less than or equal to 0.2 ps is seen, and a portion of the total carotenoid population is decoupled from Bchl. In both LDAO-solubilized and LDS-treated complexes an intensity-dependent picosecond decay component of the excited B850 population is ascribed to excitation annihilation within minimal units of the LHC. PMID:2404276

Nanoscale supramolecular ordering in gel-surfactant complexes: Sodium alkyl sulfates in poly(diallyldimethylammonium chloride)

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

Sokolov, E.L.; Yeh, F.; Khokhlov, A.

1996-12-25

Studies of slightly cross-linked polycationic gels interacting with anionic surfactants have been performed by using random copolymers of poly(diallyldimethylammonium chloride) (PDADMACl) and polyacrylamide (PAAm) with varying content of PDADMACl and degree of cross-linking. Gel samples which had been fully swollen in water were placed in aqueous solutions of sodium alkyl sulfates (octyl(SOS), decyl-(SDCS), dodecyl (SDS), tetradecyl (STS), and hexyl (SHS) sulfates). The degree of the sample volume contraction depends on the PDADMACl content. The collapsed gel-surfactant complexes were studied using synchrotron small-angle X-ray scattering. All studied samples containing PDADMACl exhibited pronounced supramolecular nanostructures. The gel-SDCS complex exhibited a cubic structuremore » with a periodicity (7.75 nm) of approximately 4 times the surfactant molecular length, while the gel-SDS, gel-STS, and gel-SHS complexes showed hexagonal supramolecular ordering with a periodicity of approximately 2 times the surfactant molecular length. The d spacing of the longest periodicity in the complexes was dependent on the PDADMACl content and the surfactant. The d spacing generally increased with decreasing PDADMACl (charge) content and increasing number of carbon atoms in the surfactant alkyl chain. 20 refs., 11 figs., 5 tabs.« less

Study of the effect of electron irradiation on the density of the activated sludge in aqueous solution

NASA Astrophysics Data System (ADS)

Kupchishin, A. I.; Niyazov, M. N.; Taipova, B. G.; Voronova, N. A.; Khodarina, N. N.

2018-01-01

Complex experimental studies on the effect of electron irradiation on the deposition rate of active sludge in aqueous systems by the optical method have been carried out. The obtained dependences of density (ρ) on time (t) are of the same nature for different radiation sources. The experimental curves of the dependence of the active sludge density on time are satisfactorily described by an exponential model.

Complexity and chaos control in a discrete-time prey-predator model

NASA Astrophysics Data System (ADS)

Din, Qamar

2017-08-01

We investigate the complex behavior and chaos control in a discrete-time prey-predator model. Taking into account the Leslie-Gower prey-predator model, we propose a discrete-time prey-predator system with predator partially dependent on prey and investigate the boundedness, existence and uniqueness of positive equilibrium and bifurcation analysis of the system by using center manifold theorem and bifurcation theory. Various feedback control strategies are implemented for controlling the bifurcation and chaos in the system. Numerical simulations are provided to illustrate theoretical discussion.

Acceleration techniques for dependability simulation. M.S. Thesis

NASA Technical Reports Server (NTRS)

Barnette, James David

1995-01-01

As computer systems increase in complexity, the need to project system performance from the earliest design and development stages increases. We have to employ simulation for detailed dependability studies of large systems. However, as the complexity of the simulation model increases, the time required to obtain statistically significant results also increases. This paper discusses an approach that is application independent and can be readily applied to any process-based simulation model. Topics include background on classical discrete event simulation and techniques for random variate generation and statistics gathering to support simulation.

Detecting changes in dynamic and complex acoustic environments

PubMed Central

Boubenec, Yves; Lawlor, Jennifer; Górska, Urszula; Shamma, Shihab; Englitz, Bernhard

2017-01-01

Natural sounds such as wind or rain, are characterized by the statistical occurrence of their constituents. Despite their complexity, listeners readily detect changes in these contexts. We here address the neural basis of statistical decision-making using a combination of psychophysics, EEG and modelling. In a texture-based, change-detection paradigm, human performance and reaction times improved with longer pre-change exposure, consistent with improved estimation of baseline statistics. Change-locked and decision-related EEG responses were found in a centro-parietal scalp location, whose slope depended on change size, consistent with sensory evidence accumulation. The potential's amplitude scaled with the duration of pre-change exposure, suggesting a time-dependent decision threshold. Auditory cortex-related potentials showed no response to the change. A dual timescale, statistical estimation model accounted for subjects' performance. Furthermore, a decision-augmented auditory cortex model accounted for performance and reaction times, suggesting that the primary cortical representation requires little post-processing to enable change-detection in complex acoustic environments. DOI: http://dx.doi.org/10.7554/eLife.24910.001 PMID:28262095

Nonlinear model of epidemic spreading in a complex social network.

PubMed

Kosiński, Robert A; Grabowski, A

2007-10-01

The epidemic spreading in a human society is a complex process, which can be described on the basis of a nonlinear mathematical model. In such an approach the complex and hierarchical structure of social network (which has implications for the spreading of pathogens and can be treated as a complex network), can be taken into account. In our model each individual has one of the four permitted states: susceptible, infected, infective, unsusceptible or dead. This refers to the SEIR model used in epidemiology. The state of an individual changes in time, depending on the previous state and the interactions with other individuals. The description of the interpersonal contacts is based on the experimental observations of the social relations in the community. It includes spatial localization of the individuals and hierarchical structure of interpersonal interactions. Numerical simulations were performed for different types of epidemics, giving the progress of a spreading process and typical relationships (e.g. range of epidemic in time, the epidemic curve). The spreading process has a complex and spatially chaotic character. The time dependence of the number of infective individuals shows the nonlinear character of the spreading process. We investigate the influence of the preventive vaccinations on the spreading process. In particular, for a critical value of preventively vaccinated individuals the percolation threshold is observed and the epidemic is suppressed.

The application of interactive graphics to large time-dependent hydrodynamics problems

NASA Technical Reports Server (NTRS)

Gama-Lobo, F.; Maas, L. D.

1975-01-01

A written companion of a movie entitled "Interactive Graphics at Los Alamos Scientific Laboratory" was presented. While the movie presents the actual graphics terminal and the functions performed on it, the paper attempts to put in perspective the complexity of the application code and the complexity of the interaction that is possible.

Comparing an annual and daily time-step model for predicting field-scale P loss

USDA-ARS?s Scientific Manuscript database

Several models with varying degrees of complexity are available for describing P movement through the landscape. The complexity of these models is dependent on the amount of data required by the model, the number of model parameters needed to be estimated, the theoretical rigor of the governing equa...

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

ERIC Educational Resources Information Center

Garino, Claudio; Terenzi, Alessio; Barone, Giampaolo; Salassa, Luca

2016-01-01

Among computational methods, DFT (density functional theory) and TD-DFT (time-dependent DFT) are widely used in research to describe, "inter alia," the optical properties of transition metal complexes. Inorganic/physical chemistry courses for undergraduate students treat such methods, but quite often only from the theoretical point of…

Adjoint-Based Methodology for Time-Dependent Optimization

NASA Technical Reports Server (NTRS)

Yamaleev, N. K.; Diskin, B.; Nielsen, E. J.

2008-01-01

This paper presents a discrete adjoint method for a broad class of time-dependent optimization problems. The time-dependent adjoint equations are derived in terms of the discrete residual of an arbitrary finite volume scheme which approximates unsteady conservation law equations. Although only the 2-D unsteady Euler equations are considered in the present analysis, this time-dependent adjoint method is applicable to the 3-D unsteady Reynolds-averaged Navier-Stokes equations with minor modifications. The discrete adjoint operators involving the derivatives of the discrete residual and the cost functional with respect to the flow variables are computed using a complex-variable approach, which provides discrete consistency and drastically reduces the implementation and debugging cycle. The implementation of the time-dependent adjoint method is validated by comparing the sensitivity derivative with that obtained by forward mode differentiation. Our numerical results show that O(10) optimization iterations of the steepest descent method are needed to reduce the objective functional by 3-6 orders of magnitude for test problems considered.

Hydrogen Bond Lifetimes and Energetics for Solute-Solvent Complexes Studied with 2D-IR Vibrational Echo Spectroscopy

PubMed Central

Zheng, Junrong; Fayer, Michael D.

2008-01-01

Weak π hydrogen bonded solute-solvent complexes are studied with ultrafast two dimensional infrared (2D-IR) vibrational echo chemical exchange spectroscopy, temperature dependent IR absorption spectroscopy, and density functional theory calculations. Eight solute-solvent complexes composed of a number of phenol derivatives and various benzene derivatives are investigated. The complexes are formed between the phenol derivative (solute) in a mixed solvent of the benzene derivative and CCl4. The time dependence of the 2D-IR vibrational echo spectra of the phenol hydroxyl stretch is used to directly determine the dissociation and formation rates of the hydrogen bonded complexes. The dissociation rates of the weak hydrogen bonds are found to be strongly correlated with their formation enthalpies. The correlation can be described with an equation similar to the Arrhenius equation. The results are discussed in terms of transition state theory. PMID:17373792

Structure and Randomness of Continuous-Time, Discrete-Event Processes

NASA Astrophysics Data System (ADS)

Marzen, Sarah E.; Crutchfield, James P.

2017-10-01

Loosely speaking, the Shannon entropy rate is used to gauge a stochastic process' intrinsic randomness; the statistical complexity gives the cost of predicting the process. We calculate, for the first time, the entropy rate and statistical complexity of stochastic processes generated by finite unifilar hidden semi-Markov models—memoryful, state-dependent versions of renewal processes. Calculating these quantities requires introducing novel mathematical objects (ɛ -machines of hidden semi-Markov processes) and new information-theoretic methods to stochastic processes.

The Design, Development and Testing of a Multi-process Real-time Software System

DTIC Science & Technology

2007-03-01

programming large systems stems from the complexity of dealing with many different details at one time. A sound engineering approach is to break...controls and 3) is portable to other OS platforms such as Microsoft Windows. Next, to reduce the complexity of the programming tasks, the system...processes depending on how often the process has to check to see if common data was modified. A good method for one process to quickly notify another

Methods and principles for determining task dependent interface content

NASA Technical Reports Server (NTRS)

Shalin, Valerie L.; Geddes, Norman D.; Mikesell, Brian G.

1992-01-01

Computer generated information displays provide a promising technology for offsetting the increasing complexity of the National Airspace System. To realize this promise, however, we must extend and adapt the domain-dependent knowledge that informally guides the design of traditional dedicated displays. In our view, the successful exploitation of computer generated displays revolves around the idea of information management, that is, the identification, organization, and presentation of relevant and timely information in a complex task environment. The program of research that is described leads to methods and principles for information management in the domain of commercial aviation. The multi-year objective of the proposed program of research is to develop methods and principles for determining task dependent interface content.

Rupture Complexities of Fluid Induced Microseismic Events at the Basel EGS Project

NASA Astrophysics Data System (ADS)

Folesky, Jonas; Kummerow, Jörn; Shapiro, Serge A.; Häring, Markus; Asanuma, Hiroshi

2016-04-01

Microseismic data sets of excellent quality, such as the seismicity recorded in the Basel-1 enhanced geothermal system, Switzerland, in 2006-2007, provide the opportunity to analyse induced seismic events in great detail. It is important to understand in how far seismological insights on e.g. source and rupture processes are scale dependent and how they can be transferred to fluid induced micro-seismicity. We applied the empirical Green's function (EGF) method in order to reconstruct the relative source time functions of 195 suitable microseismic events from the Basel-1 reservoir. We found 93 solutions with a clear and consistent directivity pattern. The remaining events display either no measurable directivity, are unfavourably oriented or exhibit non consistent or complex relative source time functions. In this work we focus on selected events of M ˜ 1 which show possible rupture complexities. It is demonstrated that the EGF method allows to resolve complex rupture behaviour even if it is not directly identifiable in the seismograms. We find clear evidence of rupture directivity and multi-phase rupturing in the analysed relative source time functions. The time delays between consecutive subevents lies in the order of 10ms. Amplitudes of the relative source time functions of the subevents do not always show the same azimuthal dependence, indicating dissimilarity in the rupture directivity of the subevents. Our observations support the assumption that heterogeneity on fault surfaces persists down to small scale (few tens of meters).

Time-dependent nonlinear Jaynes-Cummings dynamics of a trapped ion

NASA Astrophysics Data System (ADS)

Krumm, F.; Vogel, W.

2018-04-01

In quantum interaction problems with explicitly time-dependent interaction Hamiltonians, the time ordering plays a crucial role for describing the quantum evolution of the system under consideration. In such complex scenarios, exact solutions of the dynamics are rarely available. Here we study the nonlinear vibronic dynamics of a trapped ion, driven in the resolved sideband regime with some small frequency mismatch. By describing the pump field in a quantized manner, we are able to derive exact solutions for the dynamics of the system. This eventually allows us to provide analytical solutions for various types of time-dependent quantities. In particular, we study in some detail the electronic and the motional quantum dynamics of the ion, as well as the time evolution of the nonclassicality of the motional quantum state.

Mammalian Polo-like Kinase 1 (Plk1) Promotes Proper Chromosome Segregation by Phosphorylating and Delocalizing the PBIP1·CENP-Q Complex from Kinetochores

PubMed Central

Park, Chi Hoon; Park, Jung-Eun; Kim, Tae-Sung; Kang, Young Hwi; Soung, Nak-Kyun; Zhou, Ming; Kim, Nam-Hyung; Bang, Jeong Kyu; Lee, Kyung S.

2015-01-01

Mammalian Plk1 is critically required for proper M phase progression. Plk1 is self-recruited to prekinetochores/kinetochores by phosphorylating and binding to the Thr-78 motif of a kinetochore scaffold protein, PBIP1 (also called CENP-U/50), which forms a stable complex with another kinetochore component, CENP-Q. However, the mechanism regulating Plk1 localization to this site remains largely unknown. Here, we demonstrate that the PBIP1·CENP-Q complex became hyperphosphorylated and rapidly delocalized from kinetochores as cells entered mitosis. Plk1 phosphorylated the CENP-Q subunit of the PBIP1·CENP-Q complex at multiple sites, and mutation of nine Plk1-dependent phosphorylation sites to Ala (9A) enhanced CENP-Q association with chromatin and prolonged CENP-Q localization to kinetochores. Conversely, mutation of the nine sites to phospho-mimicking Asp/Glu (9D/E) residues dissociated CENP-Q from chromatin and kept the CENP-Q(9D/E) mutant from localizing to interphase prekinetochores. Strikingly, both the 9A and 9D/E mutants induced a defect in proper chromosome segregation, suggesting that both timely localization of the PBIP1·CENP-Q complex to prekinetochores and delocalization from kinetochores are critical for normal M phase progression. Notably, although Plk1 did not alter the level of PBIP1 and CENP-Q ubiquitination, Plk1-dependent phosphorylation and delocalization of these proteins from kinetochores appeared to indirectly lead to their degradation in the cytosol. Thus, we propose that Plk1 regulates the timing of the delocalization and ultimate destruction of the PBIP1·CENP-Q complex and that these processes are important not only for promoting Plk1-dependent mitotic progression, but also for resetting the timing of Plk1 recruitment to prekinetochores in the next cell cycle. PMID:25670858

A complex network-based importance measure for mechatronics systems

NASA Astrophysics Data System (ADS)

Wang, Yanhui; Bi, Lifeng; Lin, Shuai; Li, Man; Shi, Hao

2017-01-01

In view of the negative impact of functional dependency, this paper attempts to provide an alternative importance measure called Improved-PageRank (IPR) for measuring the importance of components in mechatronics systems. IPR is a meaningful extension of the centrality measures in complex network, which considers usage reliability of components and functional dependency between components to increase importance measures usefulness. Our work makes two important contributions. First, this paper integrates the literature of mechatronic architecture and complex networks theory to define component network. Second, based on the notion of component network, a meaningful IPR is brought into the identifying of important components. In addition, the IPR component importance measures, and an algorithm to perform stochastic ordering of components due to the time-varying nature of usage reliability of components and functional dependency between components, are illustrated with a component network of bogie system that consists of 27 components.

Dynamic system classifier.

PubMed

Pumpe, Daniel; Greiner, Maksim; Müller, Ewald; Enßlin, Torsten A

2016-07-01

Stochastic differential equations describe well many physical, biological, and sociological systems, despite the simplification often made in their derivation. Here the usage of simple stochastic differential equations to characterize and classify complex dynamical systems is proposed within a Bayesian framework. To this end, we develop a dynamic system classifier (DSC). The DSC first abstracts training data of a system in terms of time-dependent coefficients of the descriptive stochastic differential equation. Thereby the DSC identifies unique correlation structures within the training data. For definiteness we restrict the presentation of the DSC to oscillation processes with a time-dependent frequency ω(t) and damping factor γ(t). Although real systems might be more complex, this simple oscillator captures many characteristic features. The ω and γ time lines represent the abstract system characterization and permit the construction of efficient signal classifiers. Numerical experiments show that such classifiers perform well even in the low signal-to-noise regime.

Modelling scale-dependent runoff generation in a small semi-arid watershed accounting for rainfall intensity and water depth

USDA-ARS?s Scientific Manuscript database

Observed scale effects of runoff and erosion on hillslopes and small watersheds pose one of the most intriguing challenges to modellers, because it results from complex interactions of time-dependent rainfall input with runoff, infiltration and macro- and microtopographic structures. A little studie...

Time-domain representation of frequency-dependent foundation impedance functions

USGS Publications Warehouse

Safak, E.

2006-01-01

Foundation impedance functions provide a simple means to account for soil-structure interaction (SSI) when studying seismic response of structures. Impedance functions represent the dynamic stiffness of the soil media surrounding the foundation. The fact that impedance functions are frequency dependent makes it difficult to incorporate SSI in standard time-history analysis software. This paper introduces a simple method to convert frequency-dependent impedance functions into time-domain filters. The method is based on the least-squares approximation of impedance functions by ratios of two complex polynomials. Such ratios are equivalent, in the time-domain, to discrete-time recursive filters, which are simple finite-difference equations giving the relationship between foundation forces and displacements. These filters can easily be incorporated into standard time-history analysis programs. Three examples are presented to show the applications of the method.

Computational studies of molecular charge transfer complexes of heterocyclic 4-methylepyridine-2-azomethine-p-benzene derivatives with picric acid and m-dinitrobenzene.

PubMed

Al-Harbi, L M; El-Mossalamy, E H; Obaid, A Y; Al-Jedaani, A H

2014-01-01

Charge transfer complexes of substituted aryl Schiff bases as donors with picric acid and m-dinitrobenzene as acceptors were investigated by using computational analysis calculated by Configuration Interaction Singles Hartree-Fock (CIS-HF) at standard 6-31G∗ basis set and Time-Dependent Density-Functional Theory (TD-DFT) levels of theory at standard 6-31G∗∗ basis set, infrared spectra, visible and nuclear magnetic resonance spectra are investigated. The optimized geometries and vibrational frequencies were evaluated. The energy and oscillator strength were calculated by Configuration Interaction Singles Hartree-Fock method (CIS-HF) and the Time-Dependent Density-Functional Theory (TD-DFT) results. Electronic properties, such as HOMO and LUMO energies and band gaps of CTCs set, were studied by the Time-Dependent density functional theory with Becke-Lee-Young-Parr (B3LYP) composite exchange correlation functional and by Configuration Interaction Singles Hartree-Fock method (CIS-HF). The ionization potential Ip and electron affinity EA were calculated by PM3, HF and DFT methods. The columbic force was calculated theoretically by using (CIS-HF and TD-DFT) methods. This study confirms that the theoretical calculation of vibrational frequencies for (aryl Schiff bases--(m-dinitrobenzene and picric acid)) complexes are quite useful for the vibrational assignment and for predicting new vibrational frequencies. Copyright © 2013 Elsevier B.V. All rights reserved.

Overload depending on driving experience and situation complexity: Which strategies faced with a pedestrian crossing?

PubMed

Paxion, Julie; Galy, Edith; Berthelon, Catherine

2015-11-01

The purpose of this study was to identify the influence of situation complexity and driving experience on subjective workload and driving performance, and the less costly and the most effective strategies faced with a hazard pedestrian crossing. Four groups of young drivers (15 traditionally trained novices, 12 early-trained novices, 15 with three years of experience and 15 with a minimum of five years of experience) were randomly assigned to three situations (simple, moderately complex and very complex) including unexpected pedestrian crossings, in a driving simulator. The subjective workload was collected by the NASA-TLX questionnaire after each situation. The main results confirmed that the situation complexity and the lack of experience increased the subjective workload. Moreover, the subjective workload, the avoidance strategies and the reaction times influenced the number of collisions depending on situation complexity and driving experience. These results must be taken into account to target the prevention actions. Copyright © 2015 Elsevier Ltd and The Ergonomics Society. All rights reserved.

Temperature Dependence of Uranium and Vanadium Adsorption on Amidoxime-Based Adsorbents in Natural Seawater

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

Kuo, Li-Jung; Gill, Gary A.; Tsouris, Costas

The apparent enthalpy and entropy of the complexation of uranium (VI) and vanadium (V) with amidoxime ligands grafted onto polyethylene fiber was determined using time series measurements of adsorption capacities in natural seawater at three different temperatures. The complexation of uranium was highly endothermic, while the complexation of vanadium showed minimal temperature sensitivity. Amidoxime-based polymeric adsorbents exhibit significantly increased uranium adsorption capacities and selectivity in warmer waters.

History matching of a complex epidemiological model of human immunodeficiency virus transmission by using variance emulation.

PubMed

Andrianakis, I; Vernon, I; McCreesh, N; McKinley, T J; Oakley, J E; Nsubuga, R N; Goldstein, M; White, R G

2017-08-01

Complex stochastic models are commonplace in epidemiology, but their utility depends on their calibration to empirical data. History matching is a (pre)calibration method that has been applied successfully to complex deterministic models. In this work, we adapt history matching to stochastic models, by emulating the variance in the model outputs, and therefore accounting for its dependence on the model's input values. The method proposed is applied to a real complex epidemiological model of human immunodeficiency virus in Uganda with 22 inputs and 18 outputs, and is found to increase the efficiency of history matching, requiring 70% of the time and 43% fewer simulator evaluations compared with a previous variant of the method. The insight gained into the structure of the human immunodeficiency virus model, and the constraints placed on it, are then discussed.

Selective time-resolved binding of copper(II) by pyropheophorbide-a methyl ester.

PubMed

Ghosh, Indrajit; Saleh, Na'il; Nau, Werner M

2010-05-01

The complexation behavior of pyropheophorbide-a methyl ester (PPME) with transition metal ions as well as other biologically relevant metal ions has been investigated in water-DMF (2 : 1 v/v) solution. PPME was found to selectively complex Cu(2+) ions, which leads to a distinct change in its absorption spectrum as well as efficient fluorescence quenching. The degree of fluorescence quenching by Cu(2+) depended on concentration and time. Upon addition of Cu(2+), the fluorescence showed a time-resolved decay on the time scale of minutes to hours, with the decay rate being dependent on the cation concentration. Fitting according to a bimolecular reaction rate law provided a rate constant of 650 +/- 90 M(-1) s(-1) at 298 K for metallochlorin formation. The potential implications of Cu(2+) binding for the use of PPME in photodynamic therapy are discussed, along with its use as a fluorescent sensor for detection of micromolar concentrations of Cu(2+).

Decreased resting-state brain activity complexity in schizophrenia characterized by both increased regularity and randomness.

PubMed

Yang, Albert C; Hong, Chen-Jee; Liou, Yin-Jay; Huang, Kai-Lin; Huang, Chu-Chung; Liu, Mu-En; Lo, Men-Tzung; Huang, Norden E; Peng, Chung-Kang; Lin, Ching-Po; Tsai, Shih-Jen

2015-06-01

Schizophrenia is characterized by heterogeneous pathophysiology. Using multiscale entropy (MSE) analysis, which enables capturing complex dynamics of time series, we characterized MSE patterns of blood-oxygen-level-dependent (BOLD) signals across different time scales and determined whether BOLD activity in patients with schizophrenia exhibits increased complexity (increased entropy in all time scales), decreased complexity toward regularity (decreased entropy in all time scales), or decreased complexity toward uncorrelated randomness (high entropy in short time scales followed by decayed entropy as the time scale increases). We recruited 105 patients with schizophrenia with an age of onset between 18 and 35 years and 210 age- and sex-matched healthy volunteers. Results showed that MSE of BOLD signals in patients with schizophrenia exhibited two routes of decreased BOLD complexity toward either regular or random patterns. Reduced BOLD complexity toward regular patterns was observed in the cerebellum and temporal, middle, and superior frontal regions, and reduced BOLD complexity toward randomness was observed extensively in the inferior frontal, occipital, and postcentral cortices as well as in the insula and middle cingulum. Furthermore, we determined that the two types of complexity change were associated differently with psychopathology; specifically, the regular type of BOLD complexity change was associated with positive symptoms of schizophrenia, whereas the randomness type of BOLD complexity was associated with negative symptoms of the illness. These results collectively suggested that resting-state dynamics in schizophrenia exhibit two routes of pathologic change toward regular or random patterns, which contribute to the differences in syndrome domains of psychosis in patients with schizophrenia. © 2015 Wiley Periodicals, Inc.

Eu(III)-Fulvic Acid Complexation: Evidence of Fulvic Acid Concentration Dependent Interactions by Time-Resolved Luminescence Spectroscopy.

PubMed

Kouhail, Yasmine Z; Benedetti, Marc F; Reiller, Pascal E

2016-04-05

Europium speciation is investigated by time-resolved luminescence spectroscopy (TRLS) in the presence of Suwannee River fulvic acid (SRFA). From complexation isotherms built at different total Eu(III) concentrations, pH values, ionic strength, and SRFA concentrations, it appears that two luminescence behaviors of Eu(III) are occurring. The first part, at the lowest CSRFA values, is showing the typical luminescence evolution of Eu(III) complexed by humic substances--that is, the increase of the asymmetry ratio between the (5)D0 → (7)F2 and (5)D0 → (7)F1 transitions up to a plateau--, and the occurrence of a biexponential decay--the first decay being faster than free Eu(3+). At higher CSRFA, a second luminescence mode is detected as the asymmetry ratio is increasing again after the previous plateau, and could correspond to the formation of another type of complex, and/or it can reflect a different spatial organization of complexed europium within the SRFA structure. The luminescence decay keeps on evolving but link to hydration number is not straightforward due to quenching mechanisms. The Eu(III) chemical environment evolution with CSRFA is also ionic strength dependent. These observations suggest that in addition to short-range interactions--intraparticulate complexation--, there might be interactions at longer range--interparticulate repulsion--between particles that are complexing Eu(III) at high CSRFA. These interactions are not yet accounted by the different complexation models.

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

Nottale, Laurent; Célérier, Marie-Noëlle

One of the main results of scale relativity as regards the foundation of quantum mechanics is its explanation of the origin of the complex nature of the wave function. The scale relativity theory introduces an explicit dependence of physical quantities on scale variables, founding itself on the theorem according to which a continuous and non-differentiable space-time is fractal (i.e., scale-divergent). In the present paper, the nature of the scale variables and their relations to resolutions and differential elements are specified in the non-relativistic case (fractal space). We show that, owing to the scale-dependence which it induces, non-differentiability involves a fundamentalmore » two-valuedness of the mean derivatives. Since, in the scale relativity framework, the wave function is a manifestation of the velocity field of fractal space-time geodesics, the two-valuedness of velocities leads to write them in terms of complex numbers, and yields therefore the complex nature of the wave function, from which the usual expression of the Schrödinger equation can be derived.« less

Multiple hydrogen bonding in excited states of aminopyrazine in methanol solution: time-dependent density functional theory study.

PubMed

Chai, Shuo; Yu, Jie; Han, Yong-Chang; Cong, Shu-Lin

2013-11-01

Aminopyrazine (AP) and AP-methanol complexes have been theoretically studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The excited-state hydrogen bonds are discussed in detail. In the ground state the intermolecular multiple hydrogen bonds can be formed between AP molecule and protic solvents. The AP monomer and hydrogen-bonded complex of AP with one methanol are photoexcited initially to the S2 state, and then transferred to the S1 state via internal conversion. However the complex of AP with two methanol molecules is directly excited to the S1 state. From the calculated electronic excited energies and simulated absorption spectra, we find that the intermolecular hydrogen bonds are strengthened in the electronic excited states. The strengthening is confirmed by the optimized excited-state geometries. The photochemical processes in the electronic excited states are significantly influenced by the excited-state hydrogen bond strengthening. Copyright © 2013 Elsevier B.V. All rights reserved.

Nonlinear Riccati equations as a unifying link between linear quantum mechanics and other fields of physics

NASA Astrophysics Data System (ADS)

Schuch, Dieter

2014-04-01

Theoretical physics seems to be in a kind of schizophrenic state. Many phenomena in the observable macroscopic world obey nonlinear evolution equations, whereas the microscopic world is governed by quantum mechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. I claim that linearity in quantum mechanics is not as essential as it apparently seems since quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown where complex Riccati equations appear in time-dependent quantum mechanics and how they can be treated and compared with similar space-dependent Riccati equations in supersymmetric quantum mechanics. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation. Finally, it will be shown that (real and complex) Riccati equations also appear in many other fields of physics, like statistical thermodynamics and cosmology.

Dynamics of liquids, molecules, and proteins measured with ultrafast 2D IR vibrational echo chemical exchange spectroscopy.

PubMed

Fayer, M D

2009-01-01

A wide variety of molecular systems undergo fast structural changes under thermal equilibrium conditions. Such transformations are involved in a vast array of chemical problems. Experimentally measuring equilibrium dynamics is a challenging problem that is at the forefront of chemical research. This review describes ultrafast 2D IR vibrational echo chemical exchange experiments and applies them to several types of molecular systems. The formation and dissociation of organic solute-solvent complexes are directly observed. The dissociation times of 13 complexes, ranging from 4 ps to 140 ps, are shown to obey a relationship that depends on the complex's formation enthalpy. The rate of rotational gauche-trans isomerization around a carbon-carbon single bond is determined for a substituted ethane at room temperature in a low viscosity solvent. The results are used to obtain an approximate isomerization rate for ethane. Finally, the time dependence of a well-defined single structural transformation of a protein is measured.

Absorbing boundaries in numerical solutions of the time-dependent Schroedinger equation on a grid using exterior complex scaling

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

He, F.; Ruiz, C.; Becker, A.

We study the suppression of reflections in the numerical simulation of the time-dependent Schroedinger equation for strong-field problems on a grid using exterior complex scaling (ECS) as an absorbing boundary condition. It is shown that the ECS method can be applied in both the length and the velocity gauge as long as appropriate approximations are applied in the ECS transformation of the electron-field coupling. It is found that the ECS method improves the suppression of reflection as compared to the conventional masking function technique in typical simulations of atoms exposed to an intense laser pulse. Finally, we demonstrate the advantagemore » of the ECS technique to avoid unphysical artifacts in the evaluation of high harmonic spectra.« less

Anomalous transport in fluid field with random waiting time depending on the preceding jump length

NASA Astrophysics Data System (ADS)

Zhang, Hong; Li, Guo-Hua

2016-11-01

Anomalous (or non-Fickian) transport behaviors of particles have been widely observed in complex porous media. To capture the energy-dependent characteristics of non-Fickian transport of a particle in flow fields, in the present paper a generalized continuous time random walk model whose waiting time probability distribution depends on the preceding jump length is introduced, and the corresponding master equation in Fourier-Laplace space for the distribution of particles is derived. As examples, two generalized advection-dispersion equations for Gaussian distribution and lévy flight with the probability density function of waiting time being quadratic dependent on the preceding jump length are obtained by applying the derived master equation. Project supported by the Foundation for Young Key Teachers of Chengdu University of Technology, China (Grant No. KYGG201414) and the Opening Foundation of Geomathematics Key Laboratory of Sichuan Province, China (Grant No. scsxdz2013009).

Model Cortical Association Fields Account for the Time Course and Dependence on Target Complexity of Human Contour Perception

PubMed Central

Gintautas, Vadas; Ham, Michael I.; Kunsberg, Benjamin; Barr, Shawn; Brumby, Steven P.; Rasmussen, Craig; George, John S.; Nemenman, Ilya; Bettencourt, Luís M. A.; Kenyon, Garret T.

2011-01-01

Can lateral connectivity in the primary visual cortex account for the time dependence and intrinsic task difficulty of human contour detection? To answer this question, we created a synthetic image set that prevents sole reliance on either low-level visual features or high-level context for the detection of target objects. Rendered images consist of smoothly varying, globally aligned contour fragments (amoebas) distributed among groups of randomly rotated fragments (clutter). The time course and accuracy of amoeba detection by humans was measured using a two-alternative forced choice protocol with self-reported confidence and variable image presentation time (20-200 ms), followed by an image mask optimized so as to interrupt visual processing. Measured psychometric functions were well fit by sigmoidal functions with exponential time constants of 30-91 ms, depending on amoeba complexity. Key aspects of the psychophysical experiments were accounted for by a computational network model, in which simulated responses across retinotopic arrays of orientation-selective elements were modulated by cortical association fields, represented as multiplicative kernels computed from the differences in pairwise edge statistics between target and distractor images. Comparing the experimental and the computational results suggests that each iteration of the lateral interactions takes at least ms of cortical processing time. Our results provide evidence that cortical association fields between orientation selective elements in early visual areas can account for important temporal and task-dependent aspects of the psychometric curves characterizing human contour perception, with the remaining discrepancies postulated to arise from the influence of higher cortical areas. PMID:21998562

Entropy of electromyography time series

NASA Astrophysics Data System (ADS)

Kaufman, Miron; Zurcher, Ulrich; Sung, Paul S.

2007-12-01

A nonlinear analysis based on Renyi entropy is applied to electromyography (EMG) time series from back muscles. The time dependence of the entropy of the EMG signal exhibits a crossover from a subdiffusive regime at short times to a plateau at longer times. We argue that this behavior characterizes complex biological systems. The plateau value of the entropy can be used to differentiate between healthy and low back pain individuals.

Dielectric Relaxation In Complex Perovskite Sm(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}

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

Kumar, Nishant; Prasad, S.; Sinha, T. P.

2011-11-22

The complex perovskite oxide Samarium nickel titenate, Sm(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}(SNT) is synthesized by a solid-state reaction technique. The X-ray diffraction of the sample at room temperature shows a monoclinic phase. The scanning micrograph of the sample shows the average grain size{approx_equal}0.6{mu}m The field dependence of dielectric response and the loss tangent of the sample are measured in a frequency range from 100Hz to 1MHz and in a temperature range from 313 K to 673 K. An analysis of the real and imaginary parts of the dielectric permittivity with frequency is performed, assuming a distribution of relaxation times as confirmedmore » by Cole-Cole plots. The frequency dependent electrical data are analyzed in the framework of conductivity formalism. The frequency dependent conductivity data are fitted to the universal power law. All these formalisms provided for qualitative similarities in the relaxation times.« less

On the Time-Dependent Analysis of Gamow Decay

ERIC Educational Resources Information Center

Durr, Detlef; Grummt, Robert; Kolb, Martin

2011-01-01

Gamow's explanation of the exponential decay law uses complex "eigenvalues" and exponentially growing "eigenfunctions". This raises the question, how Gamow's description fits into the quantum mechanical description of nature, which is based on real eigenvalues and square integrable wavefunctions. Observing that the time evolution of any…

Ancillary Ligand Effects upon the Photochemistry of Mn(bpy)(CO)3X Complexes (X = Br-, PhCC-).

PubMed

Yempally, Veeranna; Moncho, Salvador; Hasanayn, Faraj; Fan, Wai Yip; Brothers, Edward N; Bengali, Ashfaq A

2017-09-18

The photochemistry of two Mn(bpy)(CO) 3 X complexes (X = PhCC - , Br - ) has been studied in the coordinating solvents THF (terahydrofuran) and MeCN (acetonitrile) employing time-resolved infrared spectroscopy. The two complexes are found to exhibit strikingly different photoreactivities and solvent dependencies. In MeCN, photolysis of 1-(CO)(Br) [1 = Mn(bpy)(CO) 2 ] affords the ionic complex [1-(MeCN) 2 ]Br as a final product. In contrast, photolysis of 1-(CO)(CCPh) in MeCN results in facial to meridional isomerization of the parent complex. When THF is used as solvent, photolysis results in facial to meridional isomerization in both complexes, though the isomerization rate is larger for X = Br - . Pronounced differences are also observed in the photosubstitution chemistry of the two complexes where both the rate of MeCN exchange from 1-(MeCN)(X) by THFA (tetrahydrofurfurylamine) and the nature of the intermediates generated in the reaction are dependent upon X. DFT calculations are used to support analysis of some of the experiments.

Exact time-dependent solutions for a self-regulating gene.

PubMed

Ramos, A F; Innocentini, G C P; Hornos, J E M

2011-06-01

The exact time-dependent solution for the stochastic equations governing the behavior of a binary self-regulating gene is presented. Using the generating function technique to rephrase the master equations in terms of partial differential equations, we show that the model is totally integrable and the analytical solutions are the celebrated confluent Heun functions. Self-regulation plays a major role in the control of gene expression, and it is remarkable that such a microscopic model is completely integrable in terms of well-known complex functions.

Complex network approach to fractional time series

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

Manshour, Pouya

In order to extract correlation information inherited in stochastic time series, the visibility graph algorithm has been recently proposed, by which a time series can be mapped onto a complex network. We demonstrate that the visibility algorithm is not an appropriate one to study the correlation aspects of a time series. We then employ the horizontal visibility algorithm, as a much simpler one, to map fractional processes onto complex networks. The degree distributions are shown to have parabolic exponential forms with Hurst dependent fitting parameter. Further, we take into account other topological properties such as maximum eigenvalue of the adjacencymore » matrix and the degree assortativity, and show that such topological quantities can also be used to predict the Hurst exponent, with an exception for anti-persistent fractional Gaussian noises. To solve this problem, we take into account the Spearman correlation coefficient between nodes' degrees and their corresponding data values in the original time series.« less

Multivalued classical mechanics arising from singularity loops in complex time

NASA Astrophysics Data System (ADS)

Koch, Werner; Tannor, David J.

2018-02-01

Complex-valued classical trajectories in complex time encounter singular times at which the momentum diverges. A closed time contour around such a singular time may result in final values for q and p that differ from their initial values. In this work, we develop a calculus for determining the exponent and prefactor of the asymptotic time dependence of p from the singularities of the potential as the singularity time is approached. We identify this exponent with the number of singularity loops giving distinct solutions to Hamilton's equations of motion. The theory is illustrated for the Eckart, Coulomb, Morse, and quartic potentials. Collectively, these potentials illustrate a wide variety of situations: poles and essential singularities at finite and infinite coordinate values. We demonstrate quantitative agreement between analytical and numerical exponents and prefactors, as well as the connection between the exponent and the time circuit count. This work provides the theoretical underpinnings for the choice of time contours described in the studies of Doll et al. [J. Chem. Phys. 58(4), 1343-1351 (1973)] and Petersen and Kay [J. Chem. Phys. 141(5), 054114 (2014)]. It also has implications for wavepacket reconstruction from complex classical trajectories when multiple branches of trajectories are involved.

On the origin of non-exponential fluorescence decays in enzyme-ligand complex

NASA Astrophysics Data System (ADS)

Wlodarczyk, Jakub; Kierdaszuk, Borys

2004-05-01

Complex fluorescence decays have usually been analyzed with the aid of a multi-exponential model, but interpretation of the individual exponential terms has not been adequately characterized. In such cases the intensity decays were also analyzed in terms of the continuous lifetime distribution as a consequence of an interaction of fluorophore with environment, conformational heterogeneity or their dynamical nature. We show that non-exponential fluorescence decay of the enzyme-ligand complexes may results from time dependent energy transport. The latter, to our opinion, may be accounted for by electron transport from the protein tyrosines to their neighbor residues. We introduce the time-dependent hopping rate in the form v(t)~(a+bt)-1. This in turn leads to the luminescence decay function in the form I(t)=Ioexp(-t/τ1)(1+lt/γτ2)-γ. Such a decay function provides good fits to highly complex fluorescence decays. The power-like tail implies the time hierarchy in migration energy process due to the hierarchical energy-level structure. Moreover, such a power-like term is a manifestation of so called Tsallis nonextensive statistic and is suitable for description of the systems with long-range interactions, memory effect as well as with fluctuations of characteristic lifetime of fluorescence. The proposed decay function was applied in analysis of fluorescence decays of tyrosine protein, i.e. the enzyme purine nucleoside phosphorylase from E. coli in a complex with formycin A (an inhibitor) and orthophosphate (a co-substrate).

Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

NASA Astrophysics Data System (ADS)

Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

2018-04-01

In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

Frequency-dependent FDTD methods using Z transforms

NASA Technical Reports Server (NTRS)

Sullivan, Dennis M.

1992-01-01

While the frequency-dependent finite-difference time-domain, or (FD)2TD, method can correctly calculate EM propagation through media whose dielectric properties are frequency-dependent, more elaborate applications lead to greater (FD)2TD complexity. Z-transform theory is presently used to develop the mathematical bases of the (FD)2TD method, simultaneously obtaining a clearer formulation and allowing researchers to draw on the existing literature of systems analysis and signal-processing.

Elastic light scattering from single cells: orientational dynamics in optical trap.

PubMed

Watson, Dakota; Hagen, Norbert; Diver, Jonathan; Marchand, Philippe; Chachisvilis, Mirianas

2004-08-01

Light-scattering diagrams (phase functions) from single living cells and beads suspended in an optical trap were recorded with 30-ms time resolution. The intensity of the scattered light was recorded over an angular range of 0.5-179.5 degrees using an optical setup based on an elliptical mirror and rotating aperture. Experiments revealed that light-scattering diagrams from biological cells exhibit significant and complex time dependence. We have attributed this dependence to the cell's orientational dynamics within the trap. We have also used experimentally measured phase function information to calculate the time dependence of the optical radiation pressure force on the trapped particle and show how it changes depending on the orientation of the particle. Relevance of these experiments to potential improvement in the sensitivity of label-free flow cytometry is discussed.

Time-dependent local and average structural evolution of δ-phase 239Pu-Ga alloys

DOE PAGES

Smith, Alice I.; Page, Katharine L.; Siewenie, Joan E.; ...

2016-08-05

Here, plutonium metal is a very unusual element, exhibiting six allotropes at ambient pressure, between room temperature and its melting point, a complicated phase diagram, and a complex electronic structure. Many phases of plutonium metal are unstable with changes in temperature, pressure, chemical additions, or time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long periods of time [1]. This paper presents a time-dependent neutron total scattering study of the local and average structure of naturally aging δ-phase 239Pu-Ga alloys, together with preliminary results on neutron tomography characterization.

Solvable two-dimensional time-dependent non-Hermitian quantum systems with infinite dimensional Hilbert space in the broken PT-regime

NASA Astrophysics Data System (ADS)

Fring, Andreas; Frith, Thomas

2018-06-01

We provide exact analytical solutions for a two-dimensional explicitly time-dependent non-Hermitian quantum system. While the time-independent variant of the model studied is in the broken PT-symmetric phase for the entire range of the model parameters, and has therefore a partially complex energy eigenspectrum, its time-dependent version has real energy expectation values at all times. In our solution procedure we compare the two equivalent approaches of directly solving the time-dependent Dyson equation with one employing the Lewis–Riesenfeld method of invariants. We conclude that the latter approach simplifies the solution procedure due to the fact that the invariants of the non-Hermitian and Hermitian system are related to each other in a pseudo-Hermitian fashion, which in turn does not hold for their corresponding time-dependent Hamiltonians. Thus constructing invariants and subsequently using the pseudo-Hermiticity relation between them allows to compute the Dyson map and to solve the Dyson equation indirectly. In this way one can bypass to solve nonlinear differential equations, such as the dissipative Ermakov–Pinney equation emerging in our and many other systems.

IMPLEMENTATION OF THE IMPROVED QUASI-STATIC METHOD IN RATTLESNAKE/MOOSE FOR TIME-DEPENDENT RADIATION TRANSPORT MODELLING

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

Zachary M. Prince; Jean C. Ragusa; Yaqi Wang

Because of the recent interest in reactor transient modeling and the restart of the Transient Reactor (TREAT) Facility, there has been a need for more efficient, robust methods in computation frameworks. This is the impetus of implementing the Improved Quasi-Static method (IQS) in the RATTLESNAKE/MOOSE framework. IQS has implemented with CFEM diffusion by factorizing flux into time-dependent amplitude and spacial- and weakly time-dependent shape. The shape evaluation is very similar to a flux diffusion solve and is computed at large (macro) time steps. While the amplitude evaluation is a PRKE solve where the parameters are dependent on the shape andmore » is computed at small (micro) time steps. IQS has been tested with a custom one-dimensional example and the TWIGL ramp benchmark. These examples prove it to be a viable and effective method for highly transient cases. More complex cases are intended to be applied to further test the method and its implementation.« less

A complex permittivity model for field estimation of soil water contents using time domain reflectometry

USDA-ARS?s Scientific Manuscript database

Accurate electromagnetic sensing of soil water contents (') under field conditions is complicated by the dependence of permittivity on specific surface area, temperature, and apparent electrical conductivity, all which may vary across space or time. We present a physically-based mixing model to pred...

Complexity in Soil Systems: What Does It Mean and How Should We Proceed?

NASA Astrophysics Data System (ADS)

Faybishenko, B.; Molz, F. J.; Brodie, E.; Hubbard, S. S.

2015-12-01

The complex soil systems approach is needed fundamentally for the development of integrated, interdisciplinary methods to measure and quantify the physical, chemical and biological processes taking place in soil, and to determine the role of fine-scale heterogeneities. This presentation is aimed at a review of the concepts and observations concerning complexity and complex systems theory, including terminology, emergent complexity and simplicity, self-organization and a general approach to the study of complex systems using the Weaver (1948) concept of "organized complexity." These concepts are used to provide understanding of complex soil systems, and to develop experimental and mathematical approaches to soil microbiological processes. The results of numerical simulations, observations and experiments are presented that indicate the presence of deterministic chaotic dynamics in soil microbial systems. So what are the implications for the scientists who wish to develop mathematical models in the area of organized complexity or to perform experiments to help clarify an aspect of an organized complex system? The modelers have to deal with coupled systems having at least three dependent variables, and they have to forgo making linear approximations to nonlinear phenomena. The analogous rule for experimentalists is that they need to perform experiments that involve measurement of at least three interacting entities (variables depending on time, space, and each other). These entities could be microbes in soil penetrated by roots. If a process being studied in a soil affects the soil properties, like biofilm formation, then this effect has to be measured and included. The mathematical implications of this viewpoint are examined, and results of numerical solutions to a system of equations demonstrating deterministic chaotic behavior are also discussed using time series and the 3D strange attractors.

The impact of multiple memory formation on dendritic complexity in the hippocampus and anterior cingulate cortex assessed at recent and remote time points

PubMed Central

Wartman, Brianne C.; Holahan, Matthew R.

2014-01-01

Consolidation processes, involving synaptic and systems level changes, are suggested to stabilize memories once they are formed. At the synaptic level, dendritic structural changes are associated with long-term memory storage. At the systems level, memory storage dynamics between the hippocampus and anterior cingulate cortex (ACC) may be influenced by the number of sequentially encoded memories. The present experiment utilized Golgi-Cox staining and neuron reconstruction to examine recent and remote structural changes in the hippocampus and ACC following training on three different behavioral procedures. Rats were trained on one hippocampal-dependent task only (a water maze task), two hippocampal-dependent tasks (a water maze task followed by a radial arm maze task), or one hippocampal-dependent and one non-hippocampal-dependent task (a water maze task followed by an operant conditioning task). Rats were euthanized recently or remotely. Brains underwent Golgi-Cox processing and neurons were reconstructed using Neurolucida software (MicroBrightField, Williston, VT, USA). Rats trained on two hippocampal-dependent tasks displayed increased dendritic complexity compared to control rats, in neurons examined in both the ACC and hippocampus at recent and remote time points. Importantly, this behavioral group showed consistent, significant structural differences in the ACC compared to the control group at the recent time point. These findings suggest that taxing the demand placed upon the hippocampus, by training rats on two hippocampal-dependent tasks, engages synaptic and systems consolidation processes in the ACC at an accelerated rate for recent and remote storage of spatial memories. PMID:24795581

Holographic complexity in Vaidya spacetimes. Part I

NASA Astrophysics Data System (ADS)

Chapman, Shira; Marrochio, Hugo; Myers, Robert C.

2018-06-01

We examine holographic complexity in time-dependent Vaidya spacetimes with both the complexity=volume (CV) and complexity=action (CA) proposals. We focus on the evolution of the holographic complexity for a thin shell of null fluid, which collapses into empty AdS space and forms a (one-sided) black hole. In order to apply the CA approach, we introduce an action principle for the null fluid which sources the Vaidya geometries, and we carefully examine the contribution of the null shell to the action. Further, we find that adding a particular counterterm on the null boundaries of the Wheeler-DeWitt patch is essential if the gravitational action is to properly describe the complexity of the boundary state. For both the CV proposal and the CA proposal (with the extra boundary counterterm), the late time limit of the growth rate of the holographic complexity for the one-sided black hole is precisely the same as that found for an eternal black hole.

Theory of time-resolved photoelectron imaging. Comparison of a density functional with a time-dependent density functional approach

NASA Astrophysics Data System (ADS)

Suzuki, Yoshi-ichi; Seideman, Tamar; Stener, Mauro

2004-01-01

Time-resolved photoelectron differential cross sections are computed within a quantum dynamical theory that combines a formally exact solution of the nuclear dynamics with density functional theory (DFT)-based approximations of the electronic dynamics. Various observables of time-resolved photoelectron imaging techniques are computed at the Kohn-Sham and at the time-dependent DFT levels. Comparison of the results serves to assess the reliability of the former method and hence its usefulness as an economic approach for time-domain photoelectron cross section calculations, that is applicable to complex polyatomic systems. Analysis of the matrix elements that contain the electronic dynamics provides insight into a previously unexplored aspect of femtosecond-resolved photoelectron imaging.

Temporal information partitioning: Characterizing synergy, uniqueness, and redundancy in interacting environmental variables

NASA Astrophysics Data System (ADS)

Goodwell, Allison E.; Kumar, Praveen

2017-07-01

Information theoretic measures can be used to identify nonlinear interactions between source and target variables through reductions in uncertainty. In information partitioning, multivariate mutual information is decomposed into synergistic, unique, and redundant components. Synergy is information shared only when sources influence a target together, uniqueness is information only provided by one source, and redundancy is overlapping shared information from multiple sources. While this partitioning has been applied to provide insights into complex dependencies, several proposed partitioning methods overestimate redundant information and omit a component of unique information because they do not account for source dependencies. Additionally, information partitioning has only been applied to time-series data in a limited context, using basic pdf estimation techniques or a Gaussian assumption. We develop a Rescaled Redundancy measure (Rs) to solve the source dependency issue, and present Gaussian, autoregressive, and chaotic test cases to demonstrate its advantages over existing techniques in the presence of noise, various source correlations, and different types of interactions. This study constitutes the first rigorous application of information partitioning to environmental time-series data, and addresses how noise, pdf estimation technique, or source dependencies can influence detected measures. We illustrate how our techniques can unravel the complex nature of forcing and feedback within an ecohydrologic system with an application to 1 min environmental signals of air temperature, relative humidity, and windspeed. The methods presented here are applicable to the study of a broad range of complex systems composed of interacting variables.

UV Spectra of Tris(2,2'-bipyridine)-M(II) Complex Ions in Vacuo (M = Mn, Fe, Co, Ni, Cu, Zn).

PubMed

Xu, Shuang; Smith, James E T; Weber, J Mathias

2016-11-21

We present electronic spectra in the π-π* region of a series of tris(bpy)-M(II) complex ions (bpy = 2,2'-bipyridine; M = Mn, Fe, Co, Ni, Cu, Zn) in vacuo for the first time. By applying photodissociation spectroscopy to cryogenically cooled and mass selected [M II (bpy) 3 ] 2+ ions, we obtain the intrinsic spectra of these ions at low temperature without perturbation by solvent interaction or crystal lattice shifts. This allows spectroscopic analysis of these complex ions in greater detail than possible in the condensed phase. We interpret our experimental data by comparison with time-dependent density functional theory.

Novel Behavioral and Neural Evidences for Age-Related changes in Force complexity.

PubMed

Chen, Yi-Ching; Lin, Linda L; Hwang, Ing-Shiou

2018-02-17

This study investigated age-related changes in behavioral and neural complexity for a polyrhythmic movement, which appeared to be an exception to the loss of complexity hypothesis. Young (n = 15; age = 24.2 years) and older (15; 68.1 years) adults performed low-level force-tracking with isometric index abduction to couple a compound sinusoidal target. Multi-scale entropy (MSE) of tracking force and inter-spike interval (ISI) of motor unit (MU) in the first dorsal interosseus muscle were assessed. The MSE area of tracking force at shorter time scales of older adults was greater (more complex) than that of young adults, whereas an opposite trend (less complex for the elders) was noted at longer time scales. The MSE area of force fluctuations (the stochastic component of the tracking force) were generally smaller (less complex) for older adults. Along with greater mean and coefficient of ISI, the MSE area of the cumulative discharge rate of elders tended to be lower (less complex) than that of young adults. In conclusion, age-related complexity changes in polyrhythmic force-tracking depended on the time scale. The adaptive behavioral consequences could be multi-factorial origins of the age-related impairment in rate coding, increased discharge noises, and lower discharge complexity of pooled MUs.

A large class of solvable multistate Landau–Zener models and quantum integrability

NASA Astrophysics Data System (ADS)

Chernyak, Vladimir Y.; Sinitsyn, Nikolai A.; Sun, Chen

2018-06-01

The concept of quantum integrability has been introduced recently for quantum systems with explicitly time-dependent Hamiltonians (Sinitsyn et al 2018 Phys. Rev. Lett. 120 190402). Within the multistate Landau–Zener (MLZ) theory, however, there has been a successful alternative approach to identify and solve complex time-dependent models (Sinitsyn and Chernyak 2017 J. Phys. A: Math. Theor. 50 255203). Here we compare both methods by applying them to a new class of exactly solvable MLZ models. This class contains systems with an arbitrary number of interacting states and shows quick growth with N number of exact adiabatic energy crossing points, which appear at different moments of time. At each N, transition probabilities in these systems can be found analytically and exactly but complexity and variety of solutions in this class also grow with N quickly. We illustrate how common features of solvable MLZ systems appear from quantum integrability and develop an approach to further classification of solvable MLZ problems.

Effect of substituents on polarizability and hyperpolarizability values of benzimidazole metal complexes

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

Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in

2016-05-23

In this report, the polarizability and first and second order hyperpolarizability values of bis benzimidazole Zn(II)-2R and bis benzimidazole Cd(II)-2R complexes, with different electron donating moieties R (R= Cl, Br, I, Acetate) were calculated using time dependent Hartree-Fock (TDHF) formalism embedded in MOPAC2012 package. Further the role of substituents on polarizability and hyperpolarizability values is investigated for the first time by analyzing the frontier molecular orbitals of the complexes with respect to the electronegativity of the substituents. It is found that the increase in electronegativity of the substituents correspondingly increases the energy gap of the molecules, which in turn reducesmore » the polarizability values of both Zn and Cd benzimidazole complexes. Similarly, increase in electronegativity reduces the electric quadrupole moments of both the metal complexes, which in turn reduces the hyperpolarizability values.« less

DaDyn-RS: a tool for the time-dependent simulation of damage, fluid pressure and long-term instability in alpine rock slopes

NASA Astrophysics Data System (ADS)

Riva, Federico; Agliardi, Federico; Amitrano, David; Crosta, Giovanni B.

2017-04-01

Large mountain slopes in alpine environments undergo a complex long-term evolution from glacial to postglacial environments, through a transient period of paraglacial readjustment. During and after this transition, the interplay among rock strength, topographic relief, and morpho-climatic drivers varying in space and time can lead to the development of different types of slope instability, from sudden catastrophic failures to large, slow, long-lasting yet potentially catastrophic rockslides. Understanding the long-term evolution of large rock slopes requires accounting for the time-dependence of deglaciation unloading, permeability and fluid pressure distribution, displacements and failure mechanisms. In turn, this is related to a convincing description of rock mass damage processes and to their transition from a sub-critical (progressive failure) to a critical (catastrophic failure) character. Although mechanisms of damage occurrence in rocks have been extensively studied in the laboratory, the description of time-dependent damage under gravitational load and variable external actions remains difficult. In this perspective, starting from a time-dependent model conceived for laboratory rock deformation, we developed Dadyn-RS, a tool to simulate the long-term evolution of real, large rock slopes. Dadyn-RS is a 2D, FEM model programmed in Matlab, which combines damage and time-to-failure laws to reproduce both diffused damage and strain localization meanwhile tracking long-term slope displacements from primary to tertiary creep stages. We implemented in the model the ability to account for rock mass heterogeneity and property upscaling, time-dependent deglaciation, as well as damage-dependent fluid pressure occurrence and stress corrosion. We first tested DaDyn-RS performance on synthetic case studies, to investigate the effect of the different model parameters on the mechanisms and timing of long-term slope behavior. The model reproduces complex interactions between topography, deglaciation rate, mechanical properties and fluid pressure occurrence, resulting in different kinematics, damage patterns and timing of slope instabilities. We assessed the role of groundwater on slope damage and deformation mechanisms by introducing time-dependent pressure cycling within simulations. Then, we applied DaDyn-RS to real slopes located in the Italian Central Alps, affected by an active rockslide and a Deep Seated Gravitational Slope Deformation, respectively. From Last Glacial Maximum to present conditions, our model allows reproducing in an explicitly time-dependent framework the progressive development of damage-induced permeability, strain localization and shear band differentiation at different times between the Lateglacial period and the Mid-Holocene climatic transition. Different mechanisms and timings characterize different styles of slope deformations, consistently with available dating constraints. DaDyn-RS is able to account for different long-term slope dynamics, from slow creep to the delayed transition to fast-moving rockslides.

Complex Sequencing Rules of Birdsong Can be Explained by Simple Hidden Markov Processes

PubMed Central

Katahira, Kentaro; Suzuki, Kenta; Okanoya, Kazuo; Okada, Masato

2011-01-01

Complex sequencing rules observed in birdsongs provide an opportunity to investigate the neural mechanism for generating complex sequential behaviors. To relate the findings from studying birdsongs to other sequential behaviors such as human speech and musical performance, it is crucial to characterize the statistical properties of the sequencing rules in birdsongs. However, the properties of the sequencing rules in birdsongs have not yet been fully addressed. In this study, we investigate the statistical properties of the complex birdsong of the Bengalese finch (Lonchura striata var. domestica). Based on manual-annotated syllable labeles, we first show that there are significant higher-order context dependencies in Bengalese finch songs, that is, which syllable appears next depends on more than one previous syllable. We then analyze acoustic features of the song and show that higher-order context dependencies can be explained using first-order hidden state transition dynamics with redundant hidden states. This model corresponds to hidden Markov models (HMMs), well known statistical models with a large range of application for time series modeling. The song annotation with these models with first-order hidden state dynamics agreed well with manual annotation, the score was comparable to that of a second-order HMM, and surpassed the zeroth-order model (the Gaussian mixture model; GMM), which does not use context information. Our results imply that the hierarchical representation with hidden state dynamics may underlie the neural implementation for generating complex behavioral sequences with higher-order dependencies. PMID:21915345

Symbolic dynamics techniques for complex systems: Application to share price dynamics

NASA Astrophysics Data System (ADS)

Xu, Dan; Beck, Christian

2017-05-01

The symbolic dynamics technique is well known for low-dimensional dynamical systems and chaotic maps, and lies at the roots of the thermodynamic formalism of dynamical systems. Here we show that this technique can also be successfully applied to time series generated by complex systems of much higher dimensionality. Our main example is the investigation of share price returns in a coarse-grained way. A nontrivial spectrum of Rényi entropies is found. We study how the spectrum depends on the time scale of returns, the sector of stocks considered, as well as the number of symbols used for the symbolic description. Overall our analysis confirms that in the symbol space transition probabilities of observed share price returns depend on the entire history of previous symbols, thus emphasizing the need for a modelling based on non-Markovian stochastic processes. Our method allows for quantitative comparisons of entirely different complex systems, for example the statistics of symbol sequences generated by share price returns using 4 symbols can be compared with that of genomic sequences.

Advances in Rotor Performance and Turbulent Wake Simulation Using DES and Adaptive Mesh Refinement

NASA Technical Reports Server (NTRS)

Chaderjian, Neal M.

2012-01-01

Time-dependent Navier-Stokes simulations have been carried out for a rigid V22 rotor in hover, and a flexible UH-60A rotor in forward flight. Emphasis is placed on understanding and characterizing the effects of high-order spatial differencing, grid resolution, and Spalart-Allmaras (SA) detached eddy simulation (DES) in predicting the rotor figure of merit (FM) and resolving the turbulent rotor wake. The FM was accurately predicted within experimental error using SA-DES. Moreover, a new adaptive mesh refinement (AMR) procedure revealed a complex and more realistic turbulent rotor wake, including the formation of turbulent structures resembling vortical worms. Time-dependent flow visualization played a crucial role in understanding the physical mechanisms involved in these complex viscous flows. The predicted vortex core growth with wake age was in good agreement with experiment. High-resolution wakes for the UH-60A in forward flight exhibited complex turbulent interactions and turbulent worms, similar to the V22. The normal force and pitching moment coefficients were in good agreement with flight-test data.

Input-Specific Gain Modulation by Local Sensory Context Shapes Cortical and Thalamic Responses to Complex Sounds.

PubMed

Williamson, Ross S; Ahrens, Misha B; Linden, Jennifer F; Sahani, Maneesh

2016-07-20

Sensory neurons are customarily characterized by one or more linearly weighted receptive fields describing sensitivity in sensory space and time. We show that in auditory cortical and thalamic neurons, the weight of each receptive field element depends on the pattern of sound falling within a local neighborhood surrounding it in time and frequency. Accounting for this change in effective receptive field with spectrotemporal context improves predictions of both cortical and thalamic responses to stationary complex sounds. Although context dependence varies among neurons and across brain areas, there are strong shared qualitative characteristics. In a spectrotemporally rich soundscape, sound elements modulate neuronal responsiveness more effectively when they coincide with sounds at other frequencies, and less effectively when they are preceded by sounds at similar frequencies. This local-context-driven lability in the representation of complex sounds-a modulation of "input-specific gain" rather than "output gain"-may be a widespread motif in sensory processing. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

FAST TRACK COMMUNICATION: Suppressing anomalous diffusion by cooperation

NASA Astrophysics Data System (ADS)

Dybiec, Bartłomiej

2010-08-01

Within a continuous time random walk scenario we consider a motion of a complex of particles which moves coherently. The motion of every particle is characterized by the waiting time and jump length distributions which are of the power-law type. Due to the interactions between particles it is assumed that the waiting time is adjusted to the shortest or to the longest waiting time. Analogously, the jump length is adjusted to the shortest or to the longest jump length. We show that adjustment to the shortest waiting time can suppress the subdiffusive behavior even in situations when the exponent characterizing the waiting time distribution assures subdiffusive motion of a single particle. Finally, we demonstrate that the characteristic of the motion depends on the number of particles building a complex.

Time-dependent perpendicular fluctuations in the driven lattice Lorentz gas

NASA Astrophysics Data System (ADS)

Leitmann, Sebastian; Schwab, Thomas; Franosch, Thomas

2018-02-01

We present results for the fluctuations of the displacement of a tracer particle on a planar lattice pulled by a step force in the presence of impenetrable, immobile obstacles. The fluctuations perpendicular to the applied force are evaluated exactly in first order of the obstacle density for arbitrarily strong pulling and all times. The complex time-dependent behavior is analyzed in terms of the diffusion coefficient, local exponent, and the non-Skellam parameter, which quantifies deviations from the dynamics on the lattice in the absence of obstacles. The non-Skellam parameter along the force is analyzed in terms of an asymptotic model and reveals a power-law growth for intermediate times.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

NASA Astrophysics Data System (ADS)

Yu, Yue; Perdikaris, Paris; Karniadakis, George Em

2016-10-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O (log ⁡ (N)) and the computational complexity to O (Nlog ⁡ (N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid-structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

PubMed Central

Perdikaris, Paris; Karniadakis, George Em

2017-01-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O(log(N)) and the computational complexity to O(N log(N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid–structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives. PMID:29104310

Topographic evolution of orogens: The long term perspective

NASA Astrophysics Data System (ADS)

Robl, Jörg; Hergarten, Stefan; Prasicek, Günther

2017-04-01

The landscape of mountain ranges reflects the competition of tectonics and climate, that build up and destroy topography, respectively. While there is a broad consensus on the acting processes, there is a vital debate whether the topography of individual orogens reflects stages of growth, steady-state or decay. This debate is fuelled by the million-year time scales hampering direct observations on landscape evolution in mountain ranges, the superposition of various process patterns and the complex interactions among different processes. In this presentation we focus on orogen-scale landscape evolution based on time-dependent numerical models and explore model time series to constrain the development of mountain range topography during an orogenic cycle. The erosional long term response of rivers and hillslopes to uplift can be mathematically formalised by the stream power and mass diffusion equations, respectively, which enables us to describe the time-dependent evolution of topography in orogens. Based on a simple one-dimensional model consisting of two rivers separated by a watershed we explain the influence of uplift rate and rock erodibility on steady-state channel profiles and show the time-dependent development of the channel - drainage divide system. The effect of dynamic drainage network reorganization adds additional complexity and its effect on topography is explored on the basis of two-dimensional models. Further complexity is introduced by coupling a mechanical model (thin viscous sheet approach) describing continental collision, crustal thickening and topography formation with a stream power-based landscape evolution model. Model time series show the impact of crustal deformation on drainage networks and consequently on the evolution of mountain range topography (Robl et al., in review). All model outcomes, from simple one-dimensional to coupled two dimensional models are presented as movies featuring a high spatial and temporal resolution. Robl, J., S. Hergarten, and G. Prasicek (in review), The topographic state of mountain ranges, Earth Science Reviews.

A dependence modelling study of extreme rainfall in Madeira Island

NASA Astrophysics Data System (ADS)

Gouveia-Reis, Délia; Guerreiro Lopes, Luiz; Mendonça, Sandra

2016-08-01

The dependence between variables plays a central role in multivariate extremes. In this paper, spatial dependence of Madeira Island's rainfall data is addressed within an extreme value copula approach through an analysis of maximum annual data. The impact of altitude, slope orientation, distance between rain gauge stations and distance from the stations to the sea are investigated for two different periods of time. The results obtained highlight the influence of the island's complex topography on the spatial distribution of extreme rainfall in Madeira Island.

Parametric Study of a YAV-8B Harrier in Ground Effect using Time-Dependent Navier-Stokes Computations

NASA Technical Reports Server (NTRS)

Pandya, Shishir; Chaderjian, Neal; Ahmad, Jasim; Kwak, Dochan (Technical Monitor)

2002-01-01

A process is described which enables the generation of 35 time-dependent viscous solutions for a YAV-8B Harrier in ground effect in one week. Overset grids are used to model the complex geometry of the Harrier aircraft and the interaction of its jets with the ground plane and low-speed ambient flow. The time required to complete this parametric study is drastically reduced through the use of process automation, modern computational platforms, and parallel computing. Moreover, a dual-time-stepping algorithm is described which improves solution robustness. Unsteady flow visualization and a frequency domain analysis are also used to identify and correlated key flow structures with the time variation of lift.

Ras regulates assembly of mitogenic signalling complexes through the effector protein IMP.

PubMed

Matheny, Sharon A; Chen, Chiyuan; Kortum, Robert L; Razidlo, Gina L; Lewis, Robert E; White, Michael A

2004-01-15

The signal transduction cascade comprising Raf, mitogen-activated protein (MAP) kinase kinase (MEK) and MAP kinase is a Ras effector pathway that mediates diverse cellular responses to environmental cues and contributes to Ras-dependent oncogenic transformation. Here we report that the Ras effector protein Impedes Mitogenic signal Propagation (IMP) modulates sensitivity of the MAP kinase cascade to stimulus-dependent activation by limiting functional assembly of the core enzymatic components through the inactivation of KSR, a scaffold/adaptor protein that couples activated Raf to its substrate MEK. IMP is a Ras-responsive E3 ubiquitin ligase that, on activation of Ras, is modified by auto-polyubiquitination, which releases the inhibition of Raf-MEK complex formation. Thus, Ras activates the MAP kinase cascade through simultaneous dual effector interactions: induction of Raf kinase activity and derepression of Raf-MEK complex formation. IMP depletion results in increased stimulus-dependent MEK activation without alterations in the timing or duration of the response. These observations suggest that IMP functions as a threshold modulator, controlling sensitivity of the cascade to stimulus and providing a mechanism to allow adaptive behaviour of the cascade in chronic or complex signalling environments.

Autophosphorylation-dependent inactivation of plant chimeric calcium/calmodulin-dependent protein kinase

NASA Technical Reports Server (NTRS)

Sathyanarayanan, P. V.; Poovaiah, B. W.

2002-01-01

Chimeric calcium/calmodulin dependent protein kinase (CCaMK) is characterized by the presence of a visinin-like Ca(2+)-binding domain unlike other known calmodulin- dependent kinases. Ca(2+)-Binding to the visinin-like domain leads to autophosphorylation and changes in the affinity for calmodulin [Sathyanarayanan P.V., Cremo C.R. & Poovaiah B.W. (2000) J. Biol. Chem. 275, 30417-30422]. Here, we report that the Ca(2+)-stimulated autophosphorylation of CCaMK results in time-dependent loss of enzyme activity. This time-dependent loss of activity or self-inactivation due to autophosphorylation is also dependent on reaction pH and ATP concentration. Inactivation of the enzyme resulted in the formation of a sedimentable enzyme due to self-association. Specifically, autophosphorylation in the presence of 200 microm ATP at pH 7.5 resulted in the formation of a sedimentable enzyme with a 33% loss in enzyme activity. Under similar conditions at pH 6.5, the enzyme lost 67% of its activity and at pH 8.5, 84% enzyme activity was lost. Furthermore, autophosphorylation at either acidic or alkaline reaction pH lead to the formation of a sedimentable enzyme. Transmission electron microscopic studies on autophosphorylated kinase revealed particles that clustered into branched complexes. The autophosphorylation of wild-type kinase in the presence of AMP-PNP (an unhydrolyzable ATP analog) or the autophosphorylation-site mutant, T267A, did not show formation of branched complexes under the electron microscope. Autophosphorylation- dependent self-inactivation may be a mechanism of modulating the signal transduction pathway mediated by CCaMK.

Dalmatian: spotting the difference in cohesin protectors.

PubMed

Marston, Adele L

2017-06-01

The cohesin complex prevents separation of chromosomes following their duplication until the appropriate time during cell division. In vertebrates, establishment and maintenance of cohesin-dependent linkages depend on two distinct proteins, sororin and shugoshin. New findings published in The EMBO Journal show that in Drosophila , the function of both of these cohesin regulators is carried out by a single hybrid protein, Dalmatian. © 2017 The Author.

Effects of subtle differences in ligand constitution and conformation in metallo-supramolecular self-assembled polygons.

PubMed

Brusilowskij, Boris; Dzyuba, Egor V; Troff, Ralf W; Schalley, Christoph A

2011-12-07

3,3'-Bis(pyridin-[n]-ylethynyl)biphenyl (n = 3, 4) and the corresponding 2,2'-bipyridines assemble with (dppp)Pt(II) triflate into metallo-supramolecular polygons. Depending on the position of the terminal pyridine N atoms, the assembly reaction leads to different equilibrium products. With the slow ligand exchange on Pt(II) complexes, the equilibrium is reached on a many-hour time-scale. During the assembly process, larger polygons form under kinetic control. This was confirmed by time-dependent (1)H and (31)P NMR spectroscopy in line with complementary ESI mass spectrometric experiments. The constitutional difference in the pyridine N-atom position is reflected in the tandem mass spectra of the complex ions. In addition, a highly specific fragmentation process of mass-selected M(3)L(3) ions was observed, which proceeds through a ring contraction yielding smaller M(2)L(2) ions.

Structure–kinetic relationship study of CDK8/CycC specific compounds

PubMed Central

Schneider, Elisabeth V.; Böttcher, Jark; Huber, Robert; Maskos, Klaus; Neumann, Lars

2013-01-01

In contrast with the very well explored concept of structure–activity relationship, similar studies are missing for the dependency between binding kinetics and compound structure of a protein ligand complex, the structure–kinetic relationship. Here, we present a structure–kinetic relationship study of the cyclin-dependent kinase 8 (CDK8)/cyclin C (CycC) complex. The scaffold moiety of the compounds is anchored in the kinase deep pocket and extended with diverse functional groups toward the hinge region and the front pocket. These variations can cause the compounds to change from fast to slow binding kinetics, resulting in an improved residence time. The flip of the DFG motif (“DMG” in CDK8) to the inactive DFG-out conformation appears to have relatively little influence on the velocity of binding. Hydrogen bonding with the kinase hinge region contributes to the residence time but has less impact than hydrophobic complementarities within the kinase front pocket. PMID:23630251

Constitutive Models Based on Compressible Plastic Flows

NASA Technical Reports Server (NTRS)

Rajendran, A. M.

1983-01-01

The need for describing materials under time or cycle dependent loading conditions has been emphasized in recent years by several investigators. In response to the need, various constitutive models describing the nonlinear behavior of materials under creep, fatigue, or other complex loading conditions were developed. The developed models for describing the fully dense (non-porous) materials were mostly based on uncoupled plasticity theory. The improved characterization of materials provides a better understanding of the structual response under complex loading conditions. The pesent studies demonstrate that the rate or time dependency of the response of a porous aggregate can be incorporated into the nonlinear constitutive behavior of a porous solid by appropriately modeling the incompressible matrix behavior. It is also sown that the yield function which wads determined by a continuum mechanics approach must be verified by appropriate experiments on void containing sintered materials in order to obtain meaningful numbers for the constants that appear in the yield function.

NMR analyses of complex d-glucose anomerization.

PubMed

Kaufmann, Martin; Mügge, Clemens; Kroh, Lothar W

2018-11-01

Analyzing the 1 H NMR spectrum of d-glucose, the resonance frequencies of the anomeric protons of five d-glucose anomers could be determined in dependence on temperature. Besides, the relative concentrations of all cyclic d-glucose anomers could be quantified. Based on that, thermodynamic parameters were calculated. In addition, ring opening rate constants of all cyclic d-glucose anomers were measured for the first time using 1 H selective blind saturation transfer NMR spectroscopy. The results presented here give rise to the assumption that furanoid anomers highly influence the reactivity of total d-glucose. Finally, the complex anomeric equilibration curves for a freshly prepared solution of crystalline α-d-glucopyranose are presented. Based on that, it is hypothesized that the reactivity of a solution of a reducing sugar in general and d-glucose in particular depends on time until the thermodynamic equilibrium state is reached. Copyright © 2018 Elsevier Ltd. All rights reserved.

A time-dependent order parameter for ultrafast photoinduced phase transitions.

PubMed

Beaud, P; Caviezel, A; Mariager, S O; Rettig, L; Ingold, G; Dornes, C; Huang, S-W; Johnson, J A; Radovic, M; Huber, T; Kubacka, T; Ferrer, A; Lemke, H T; Chollet, M; Zhu, D; Glownia, J M; Sikorski, M; Robert, A; Wadati, H; Nakamura, M; Kawasaki, M; Tokura, Y; Johnson, S L; Staub, U

2014-10-01

Strongly correlated electron systems often exhibit very strong interactions between structural and electronic degrees of freedom that lead to complex and interesting phase diagrams. For technological applications of these materials it is important to learn how to drive transitions from one phase to another. A key question here is the ultimate speed of such phase transitions, and to understand how a phase transition evolves in the time domain. Here we apply time-resolved X-ray diffraction to directly measure the changes in long-range order during ultrafast melting of the charge and orbitally ordered phase in a perovskite manganite. We find that although the actual change in crystal symmetry associated with this transition occurs over different timescales characteristic of the many electronic and vibrational coordinates of the system, the dynamics of the phase transformation can be well described using a single time-dependent 'order parameter' that depends exclusively on the electronic excitation.

TRUMP. Transient & S-State Temperature Distribution

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

Elrod, D.C.; Turner, W.D.

1992-03-03

TRUMP solves a general nonlinear parabolic partial differential equation describing flow in various kinds of potential fields, such as fields of temperature, pressure, or electricity and magnetism; simultaneously, it will solve two additional equations representing, in thermal problems, heat production by decomposition of two reactants having rate constants with a general Arrhenius temperature dependence. Steady-state and transient flow in one, two, or three dimensions are considered in geometrical configurations having simple or complex shapes and structures. Problem parameters may vary with spatial position, time, or primary dependent variables, temperature, pressure, or field strength. Initial conditions may vary with spatial position,more » and among the criteria that may be specified for ending a problem are upper and lower limits on the size of the primary dependent variable, upper limits on the problem time or on the number of time-steps or on the computer time, and attainment of steady state.« less

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

Elrod, D.C.; Turner, W.D.

TRUMP solves a general nonlinear parabolic partial differential equation describing flow in various kinds of potential fields, such as fields of temperature, pressure, or electricity and magnetism; simultaneously, it will solve two additional equations representing, in thermal problems, heat production by decomposition of two reactants having rate constants with a general Arrhenius temperature dependence. Steady-state and transient flow in one, two, or three dimensions are considered in geometrical configurations having simple or complex shapes and structures. Problem parameters may vary with spatial position, time, or primary dependent variables, temperature, pressure, or field strength. Initial conditions may vary with spatial position,more » and among the criteria that may be specified for ending a problem are upper and lower limits on the size of the primary dependent variable, upper limits on the problem time or on the number of time-steps or on the computer time, and attainment of steady state.« less

The Dynamic Nature of the Ligustilide Complex

PubMed Central

Schinkovitz, Andreas; Pro, Samuel M.; Main, Matthew; Chen, Shao-Nong; Jaki, Birgit U.; Lankin, David C.; Pauli, Guido F.

2008-01-01

Monomeric phthalides like Z-ligustilide (1) and Z-butylidenephthalide (2) are major constituents of medicinal plants of the Apiaceae family. While 1 has been associated with a variety of observed biological effects, it is also known for its instability and rapid chemical degradation. For the purpose of isolating pure 1 and 2, a gentle and rapid 2-step countercurrent isolation procedure was developed. From a supercritical CO2 fluid extract of Angelica sinensis roots, the phthalides were isolated with high GC-MS purities of 99.4 % for 1 and 98.9 % for 2, and consistently lower qHNMR purities of 98.1 % and 96.4 %, respectively. Taking advantage of molarity-based qHNMR methodology, a time-resolved study of the dynamic changes and residual complexity of pure 1 was conducted. GC-MS and (qH)NMR analysis of artificially degraded 1 provided evidence for the phthalide degradation pathways and optimized storing conditions. Parallel qHNMR analysis led to the recognition of variations in time- and process-dependant sample purity, and has impact on the overall assessment of time dependent changes in complex natural products systems. The study underscores the importance of independent quantitative monitoring as a prerequisite for the biological evaluation of labile natural products such as monomeric phthalides. PMID:18781813

Time-dependent density functional theory study of the luminescence properties of gold phosphine thiolate complexes.

PubMed

Guidez, Emilie B; Aikens, Christine M

2015-04-09

The origin of the emission of the gold phosphine thiolate complex (TPA)AuSCH(CH3)2 (TPA = 1,3,5-triaza-7-phosphaadamantanetriylphosphine) is investigated using time-dependent density functional theory (TDDFT). This system absorbs light at 3.6 eV, which corresponds mostly to a ligand-to-metal transition with some interligand character. The P-Au-S angle decreases upon relaxation in the S1 and T1 states. Our calculations show that these two states are strongly spin-orbit coupled at the ground state geometry. Ligand effects on the optical properties of this complex are also discussed by looking at the simple AuP(CH3)3SCH3 complex. The excitation energies differ by several tenths of an electronvolt. Excited state optimizations show that the excited singlet and triplet of the (TPA)AuSCH(CH3)2 complex are bent. On the other hand, the Au-S bond breaks in the excited state for the simple complex, and TDDFT is no longer an adequate method. The excited state energy landscape of gold phosphine thiolate systems is very complex, with several state crossings. This study also shows that the formation of the [(TPA)AuSCH(CH3)2]2 dimer is favorable in the ground state. The inclusion of dispersion interactions in the calculations affects the optimized geometries of both ground and excited states. Upon excitation, the formation of a Au-Au bond occurs, which results in an increase in energy of the low energy excited states in comparison to the monomer. The experimentally observed emission of the (TPA)AuSCH(CH3)2 complex at 1.86 eV cannot be unambiguously assigned and may originate from several excited states.

COMPLEX RUTHENIUM ACIDO-NITROS COMPOUNDS (in Russian)

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

Zvyagintsev, O.E.; Starostin, S.M.

1961-06-01

The chemical nature of the water in the complex ruthenium acidonitroso compounds is studied by measuring certain acid properties, reactions, and behaviors of the compounds in aqueous solution. The dependence of molecular electrical conductivity on time and dilution, variations of specific electroconductivity, the optical density, and the light absorption of the compounds at 200 to 800 m mu wave range were investigated and the dissociation constants were calculated. (R.V.J.)

Practical synchronization on complex dynamical networks via optimal pinning control

NASA Astrophysics Data System (ADS)

Li, Kezan; Sun, Weigang; Small, Michael; Fu, Xinchu

2015-07-01

We consider practical synchronization on complex dynamical networks under linear feedback control designed by optimal control theory. The control goal is to minimize global synchronization error and control strength over a given finite time interval, and synchronization error at terminal time. By utilizing the Pontryagin's minimum principle, and based on a general complex dynamical network, we obtain an optimal system to achieve the control goal. The result is verified by performing some numerical simulations on Star networks, Watts-Strogatz networks, and Barabási-Albert networks. Moreover, by combining optimal control and traditional pinning control, we propose an optimal pinning control strategy which depends on the network's topological structure. Obtained results show that optimal pinning control is very effective for synchronization control in real applications.

On parametric Gevrey asymptotics for some nonlinear initial value Cauchy problems

NASA Astrophysics Data System (ADS)

Lastra, A.; Malek, S.

2015-11-01

We study a nonlinear initial value Cauchy problem depending upon a complex perturbation parameter ɛ with vanishing initial data at complex time t = 0 and whose coefficients depend analytically on (ɛ, t) near the origin in C2 and are bounded holomorphic on some horizontal strip in C w.r.t. the space variable. This problem is assumed to be non-Kowalevskian in time t, therefore analytic solutions at t = 0 cannot be expected in general. Nevertheless, we are able to construct a family of actual holomorphic solutions defined on a common bounded open sector with vertex at 0 in time and on the given strip above in space, when the complex parameter ɛ belongs to a suitably chosen set of open bounded sectors whose union form a covering of some neighborhood Ω of 0 in C*. These solutions are achieved by means of Laplace and Fourier inverse transforms of some common ɛ-depending function on C × R, analytic near the origin and with exponential growth on some unbounded sectors with appropriate bisecting directions in the first variable and exponential decay in the second, when the perturbation parameter belongs to Ω. Moreover, these solutions satisfy the remarkable property that the difference between any two of them is exponentially flat for some integer order w.r.t. ɛ. With the help of the classical Ramis-Sibuya theorem, we obtain the existence of a formal series (generally divergent) in ɛ which is the common Gevrey asymptotic expansion of the built up actual solutions considered above.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

PubMed

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

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

Sissay, Adonay; Abanador, Paul; Mauger, François

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagatingmore » the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

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

The four-dimensional scattering function S(Q,w) obtained by inelastic neutron scattering measurements provides unique "dynamical fingerprints" of the spin state and interactions present in complex magnetic materials. Extracting this information however is currently a slow and complex process that may take an expert -depending on the complexity of the system- up to several weeks of painstaking work to complete. Spin Wave Genie was created to abstract and automate this process. It strives to both reduce the time to complete this analysis and make these calculations more accessible to a broader group of scientists and engineers.

Influence of the interaction between the inter- and intragranular magnetic responses in the analysis of the ac susceptibility of a granular FeSe0.5Te0.5 superconductor

NASA Astrophysics Data System (ADS)

Mancusi, D.; Polichetti, M.; Cimberle, M. R.; Pace, S.

2015-09-01

The temperature-dependent fundamental ac susceptibility of a granular superconductor in the absence of dc fields has been analyzed by developing a phenomenological model for effective magnetic fields, taking into account the influence of the magnetic interaction between the intergranular and the intragranular magnetizations due to demagnetizing effects. For this purpose a policrystal Fe-based superconductor FeSe0.5Te0.5 sample has been studied. By the frequency dependence of the peaks of the temperature-dependent imaginary part of the fundamental complex susceptibility, the dependence on temperature of the characteristic times both for intergranular and intragranular relaxations of magnetic flux are derived, and the corresponding relaxation processes due to combinations of the flux creep, the flux flow and the thermally activated flux flow regimes are identified on the basis of the effective magnetic fields both at the sample surface and at the grains’ surfaces. Such characteristic times, through the Havriliak-Negami function, determine the temperature and the frequency dependences of the complex susceptibility. The comparison of the numerically obtained curves with the experimental ones confirms the relevance, for identifying the intergranular and intragranular contributions to the ac magnetic response and the corresponding flux dynamical regimes, of the interaction between the intergranular and intragranular magnetizations due to demagnetizing effects.

Complex-ordered patterns in shaken convection.

PubMed

Rogers, Jeffrey L; Pesch, Werner; Brausch, Oliver; Schatz, Michael F

2005-06-01

We report and analyze complex patterns observed in a combination of two standard pattern forming experiments. These exotic states are composed of two distinct spatial scales, each displaying a different temporal dependence. The system is a fluid layer experiencing forcing from both a vertical temperature difference and vertical time-periodic oscillations. Depending on the parameters these forcing mechanisms produce fluid motion with either a harmonic or a subharmonic temporal response. Over a parameter range where these mechanisms have comparable influence the spatial scales associated with both responses are found to coexist, resulting in complex, yet highly ordered patterns. Phase diagrams of this region are reported and criteria to define the patterns as quasiperiodic crystals or superlattices are presented. These complex patterns are found to satisfy four-mode (resonant tetrad) conditions. The qualitative difference between the present formation mechanism and the resonant triads ubiquitously used to explain complex-ordered patterns in other nonequilibrium systems is discussed. The only exception to quantitative agreement between our analysis based on Boussinesq equations and laboratory investigations is found to be the result of breaking spatial symmetry in a small parameter region near onset.

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

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

Sahle, Ch. J.; Sternemann, C.; Sternemann, H.

2014-08-06

The shape of the Ba 4d–4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba 8Si 46, the complex compound BaSi 6, and the semiconducting BaSi 2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit.more » No modulation of the giant resonance's shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.« less

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

NASA Astrophysics Data System (ADS)

Sahle, Ch J.; Sternemann, C.; Sternemann, H.; Tse, J. S.; Gordon, R. A.; Desgreniers, S.; Maekawa, S.; Yamanaka, S.; Lehmkühler, F.; Wieland, D. C. F.; Mende, K.; Huotari, S.; Tolan, M.

2014-02-01

The shape of the Ba 4d-4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba8Si46, the complex compound BaSi6, and the semiconducting BaSi2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit. No modulation of the giant resonance’s shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.

Encoding dependence in Bayesian causal networks

USDA-ARS?s Scientific Manuscript database

Bayesian networks (BNs) represent complex, uncertain spatio-temporal dynamics by propagation of conditional probabilities between identifiable states with a testable causal interaction model. Typically, they assume random variables are discrete in time and space with a static network structure that ...

Cross-Dependency Inference in Multi-Layered Networks: A Collaborative Filtering Perspective.

PubMed

Chen, Chen; Tong, Hanghang; Xie, Lei; Ying, Lei; He, Qing

2017-08-01

The increasingly connected world has catalyzed the fusion of networks from different domains, which facilitates the emergence of a new network model-multi-layered networks. Examples of such kind of network systems include critical infrastructure networks, biological systems, organization-level collaborations, cross-platform e-commerce, and so forth. One crucial structure that distances multi-layered network from other network models is its cross-layer dependency, which describes the associations between the nodes from different layers. Needless to say, the cross-layer dependency in the network plays an essential role in many data mining applications like system robustness analysis and complex network control. However, it remains a daunting task to know the exact dependency relationships due to noise, limited accessibility, and so forth. In this article, we tackle the cross-layer dependency inference problem by modeling it as a collective collaborative filtering problem. Based on this idea, we propose an effective algorithm Fascinate that can reveal unobserved dependencies with linear complexity. Moreover, we derive Fascinate-ZERO, an online variant of Fascinate that can respond to a newly added node timely by checking its neighborhood dependencies. We perform extensive evaluations on real datasets to substantiate the superiority of our proposed approaches.

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

NASA Astrophysics Data System (ADS)

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2018-03-01

The de Gennes narrowing phenomenon is frequently observed by neutron or x -ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distance varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. This finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α -relaxation time.

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

Curchod, Basile F. E.; Agostini, Federica, E-mail: agostini@mpi-halle.mpg.de; Gross, E. K. U.

Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of the exact factorization of the molecular wavefunction. In particular, we focus our attention on the shape of the time-dependent potential energy surface—the exact surface on which the nuclear dynamics takes place. We use a one-dimensional exactly solvable model to reproduce different conditions for quantum interferences, whose characteristic features already appear in one-dimension. The time-dependent potential energy surface develops complex features when strong interferences are present, in clear contrastmore » to the observed behavior in simple nonadiabatic crossing cases. Nevertheless, independent classical trajectories propagated on the exact time-dependent potential energy surface reasonably conserve a distribution in configuration space that mimics one of the exact nuclear probability densities.« less

Subcritical crack growth and other time- and environment-dependent behavior in crustal rocks

NASA Technical Reports Server (NTRS)

Swanson, P. L.

1984-01-01

Stable crack growth strongly influences both the fracture strength of brittle rocks and some of the phenomena precursory to catastrophic failure. Quantification of the time and environment dependence of fracture propagation is attempted with the use of a fracture mechanics technique. Some of the difficulties encountered when applying techniques originally developed for simple synthetic materials to complex materials like rocks are examined. A picture of subcritical fracture propagation is developed that embraces the essential ingredients of the microstructure, a microcrack process zone, and the different roles that the environment plays. To do this, the results of (1) fracture mechanics experiments on five rock types, (2) optical and scanning electron microscopy, (3) studies of microstructural aspects of fracture in ceramics, and (4) exploratory tests examining the time-dependent response of rock to the application of water are examined.

Cost-efficiency of specialist inpatient rehabilitation for working-aged adults with complex neurological disabilities: a multicentre cohort analysis of a national clinical data set.

PubMed

Turner-Stokes, Lynne; Williams, Heather; Bill, Alan; Bassett, Paul; Sephton, Keith

2016-02-24

To evaluate functional outcomes, care needs and cost-efficiency of specialist rehabilitation for a multicentre cohort of inpatients with complex neurological disability, comparing different diagnostic groups across 3 levels of dependency. A multicentre cohort analysis of prospectively collected clinical data from the UK Rehabilitation Outcomes Collaborative (UKROC) national clinical database, 2010-2015. All 62 specialist (levels 1 and 2) rehabilitation services in England. Working-aged adults (16-65 years) with complex neurological disability. all episodes with length of stay (LOS) 8-400 days and complete outcome measures recorded on admission and discharge. Total N=5739: acquired brain injury n=4182 (73%); spinal cord injury n=506 (9%); peripheral neurological conditions n=282 (5%); progressive conditions n=769 (13%). Specialist inpatient multidisciplinary rehabilitation. Dependency and care costs: Northwick Park Dependency Scale/Care Needs Assessment (NPDS/NPCNA). Functional independence: UK Functional Assessment Measure (UK Functional Independence Measure (FIM)+FAM). Cost-efficiency: (1) time taken to offset rehabilitation costs by savings in NPCNA-estimated costs of ongoing care, (2) FIM efficiency (FIM gain/LOS days), (3) FIM+FAM efficiency (FIM+FAM gain/LOS days). Patients were analysed in 3 groups of dependency. Mean LOS 90.1 (SD 66) days. All groups showed significant reduction in dependency between admission and discharge on all measures (paired t tests: p<0.001). Mean reduction in 'weekly care costs' was greatest in the high-dependency group at £760/week (95% CI 726 to 794)), compared with the medium-dependency (£408/week (95% CI 370 to 445)), and low-dependency (£130/week (95% CI 82 to 178)), groups. Despite longer LOS, time taken to offset the cost of rehabilitation was 14.2 (95% CI 9.9 to 18.8) months in the high-dependency group, compared with 22.3 (95% CI 16.9 to 29.2) months (medium dependency), and 27.7 (95% CI 15.9 to 39.7) months (low dependency). FIM efficiency appeared greatest in medium-dependency patients (0.54), compared with the low-dependency (0.37) and high-dependency (0.38) groups. Broadly similar patterns were seen across all 4 diagnostic groups. Specialist rehabilitation can be highly cost-efficient for all neurological conditions, producing substantial savings in ongoing care costs, especially in high-dependency patients. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Ethylene regulates Apple (Malus x domestica) fruit softening through a dose x time-dependent mechanism and through differential sensitivities and dependencies of cell wall-modifying genes.

PubMed

Ireland, Hilary S; Gunaseelan, Kularajathevan; Muddumage, Ratnasiri; Tacken, Emma J; Putterill, Jo; Johnston, Jason W; Schaffer, Robert J

2014-05-01

In fleshy fruit species that have a strong requirement for ethylene to ripen, ethylene is synthesized autocatalytically, producing increasing concentrations as the fruits ripen. Apple fruit with the ACC OXIDASE 1 (ACO1) gene suppressed cannot produce ethylene autocatalytically at ripening. Using these apple lines, an ethylene sensitivity dependency model was previously proposed, with traits such as softening showing a high dependency for ethylene as well as low sensitivity. In this study, it is shown that the molecular control of fruit softening is a complex process, with different cell wall-related genes being independently regulated and exhibiting differential sensitivities to and dependencies on ethylene at the transcriptional level. This regulation is controlled through a dose × time mechanism, which results in a temporal transcriptional response that would allow for progressive cell wall disassembly and thus softening. This research builds on the sensitivity dependency model and shows that ethylene-dependent traits can progress over time to the same degree with lower levels of ethylene. This suggests that a developmental clock measuring cumulative ethylene controls the fruit ripening process.

Two-dimensional model of resonant electron collisions with diatomic molecules and molecular cations

NASA Astrophysics Data System (ADS)

Vana, Martin; Hvizdos, David; Houfek, Karel; Curik, Roman; Greene, Chris H.; Rescigno, Thomas N.; McCurdy, C. William

2016-05-01

A simple model for resonant collisions of electrons with diatomic molecules with one electronic and one nuclear degree of freedom (2D model) which was solved numerically exactly within the time-independent approach was used to probe the local complex potential approximation and nonlocal approximation to nuclear dynamics of these collisions. This model was reformulated in the time-dependent picture and extended to model also electron collisions with molecular cations, especially with H2+.This model enables an assessment of approximate methods, such as the boomerang model or the frame transformation theory. We will present both time-dependent and time-independent results and show how we can use the model to extract deeper insight into the dynamics of the resonant collisions.

Spin polarization transfer mechanisms of SABRE: A magnetic field dependent study.

PubMed

Pravdivtsev, Andrey N; Ivanov, Konstantin L; Yurkovskaya, Alexandra V; Petrov, Pavel A; Limbach, Hans-Heinrich; Kaptein, Robert; Vieth, Hans-Martin

2015-12-01

We have investigated the magnetic field dependence of Signal Amplification By Reversible Exchange (SABRE) arising from binding of para-hydrogen (p-H2) and a substrate to a suitable transition metal complex. The magnetic field dependence of the amplification of the (1)H Nuclear Magnetic Resonance (NMR) signals of the released substrates and dihydrogen, and the transient transition metal dihydride species shows characteristic patterns, which is explained using the theory presented here. The generation of SABRE is most efficient at low magnetic fields due to coherent spin mixing at nuclear spin Level Anti-Crossings (LACs) in the SABRE complexes. We studied two Ir-complexes and have shown that the presence of a (31)P atom in the SABRE complex doubles the number of LACs and, consequently, the number of peaks in the SABRE field dependence. Interestingly, the polarization of SABRE substrates is always accompanied by the para-to-ortho conversion in dihydride species that results in enhancement of the NMR signal of free (H2) and catalyst-bound H2 (Ir-HH). The field dependences of hyperpolarized H2 and Ir-HH by means of SABRE are studied here, for the first time, in detail. The field dependences depend on the chemical shifts and coupling constants of Ir-HH, in which the polarization transfer takes place. A negative coupling constant of -7Hz between the two chemically equivalent but magnetically inequivalent hydride nuclei is determined, which indicates that Ir-HH is a dihydride with an HH distance larger than 2Å. Finally, the field dependence of SABRE at high fields as found earlier has been investigated and attributed to polarization transfer to the substrate by cross-relaxation. The present study provides further evidence for the key role of LACs in the formation of SABRE-derived polarization. Understanding the spin dynamics behind the SABRE method opens the way to optimizing its performance and overcoming the main limitation of NMR, its notoriously low sensitivity. Copyright © 2015 Elsevier Inc. All rights reserved.

Spin polarization transfer mechanisms of SABRE: A magnetic field dependent study

NASA Astrophysics Data System (ADS)

Pravdivtsev, Andrey N.; Ivanov, Konstantin L.; Yurkovskaya, Alexandra V.; Petrov, Pavel A.; Limbach, Hans-Heinrich; Kaptein, Robert; Vieth, Hans-Martin

2015-12-01

We have investigated the magnetic field dependence of Signal Amplification By Reversible Exchange (SABRE) arising from binding of para-hydrogen (p-H2) and a substrate to a suitable transition metal complex. The magnetic field dependence of the amplification of the 1H Nuclear Magnetic Resonance (NMR) signals of the released substrates and dihydrogen, and the transient transition metal dihydride species shows characteristic patterns, which is explained using the theory presented here. The generation of SABRE is most efficient at low magnetic fields due to coherent spin mixing at nuclear spin Level Anti-Crossings (LACs) in the SABRE complexes. We studied two Ir-complexes and have shown that the presence of a 31P atom in the SABRE complex doubles the number of LACs and, consequently, the number of peaks in the SABRE field dependence. Interestingly, the polarization of SABRE substrates is always accompanied by the para-to-ortho conversion in dihydride species that results in enhancement of the NMR signal of free (H2) and catalyst-bound H2 (Ir-HH). The field dependences of hyperpolarized H2 and Ir-HH by means of SABRE are studied here, for the first time, in detail. The field dependences depend on the chemical shifts and coupling constants of Ir-HH, in which the polarization transfer takes place. A negative coupling constant of -7 Hz between the two chemically equivalent but magnetically inequivalent hydride nuclei is determined, which indicates that Ir-HH is a dihydride with an HH distance larger than 2 Å. Finally, the field dependence of SABRE at high fields as found earlier has been investigated and attributed to polarization transfer to the substrate by cross-relaxation. The present study provides further evidence for the key role of LACs in the formation of SABRE-derived polarization. Understanding the spin dynamics behind the SABRE method opens the way to optimizing its performance and overcoming the main limitation of NMR, its notoriously low sensitivity.

The sensitivity of gas-phase models of dense interstellar clouds to changes in dissociative recombination branching ratios

NASA Technical Reports Server (NTRS)

Millar, T. J.; Defrees, D. J.; Mclean, A. D.; Herbst, E.

1988-01-01

The approach of Bates to the determination of neutral product branching ratios in ion-electron dissociative recombination reactions has been utilized in conjunction with quantum chemical techniques to redetermine branching ratios for a wide variety of important reactions of this class in dense interstellar clouds. The branching ratios have then been used in a pseudo time-dependent model calculation of the gas phase chemistry of a dark cloud resembling TMC-1 and the results compared with an analogous model containing previously used branching ratios. In general, the changes in branching ratios lead to stronger effects on calculated molecular abundances at steady state than at earlier times and often lead to reductions in the calculated abundances of complex molecules. However, at the so-called 'early time' when complex molecule synthesis is most efficient, the abundances of complex molecules are hardly affected by the newly used branching ratios.

Theoretical studies on the electronic structure and spectroscopic properties of transition metals bis(dipyrrinate)s

NASA Astrophysics Data System (ADS)

Ksenofontov, Alexander A.; Guseva, Galina B.; Antina, Elena V.

2016-10-01

Density functional theory (DFT) and Time-dependent density functional theory (TD- DFT) computations have been used to reveal structural, molecular, electronic and spectral-luminescent parameters and features of several homoleptic transition metals bis(dipyrrine) complexes. The influence of complexing agent and ligand nature on the regularities in geometric, spectral-luminescent properties, kinetic and thermal stability changes in the [M2L2] complexes series were studied. Special attention is paid to the influence of the solvating media (PCM/TD-B3LYP/Def2-SVP) on changing spectral-luminescent properties of d-metals bis(dipyrrinate)s. The interpretation of the dependence between spectral-luminescent properties of the complexes and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) energy gap's width was given. It was shown that the regularities in changing the helicates' quantum yield depending on the nature of complexing agent, ligand and solvent properties, obtained from quantum-chemical calculations, are in the agreement with our previously obtained experimental data. Thus, structural and spectral-luminescent characteristics of new [M2L2] luminophors can be evaluated with high reliability, and good forecast prospects for their use as fluorescent dyes for optical devices can be made in terms of the results of theoretical studies (B3LYP/Def2-SVP and TD-B3LYP/Def2-SVP).

Correlated Time-Variation of Asphalt Rheology and Bulk Microstructure

NASA Astrophysics Data System (ADS)

Ramm, Adam; Nazmus, Sakib; Bhasin, Amit; Downer, Michael

We use noncontact optical microscopy and optical scattering in the visible and near-infrared spectrum on Performance Grade (PG) asphalt binder to confirm the existence of microstructures in the bulk. The number of visible microstructures increases linearly as penetration depth of the incident radiation increases, which verifies a uniform volume distribution of microstructures. We use dark field optical scatter in the near-infrared to measure the temperature dependent behavior of the bulk microstructures and compare this behavior with Dynamic Shear Rheometer (DSR) measurements of the bulk complex shear modulus | G* (T) | . The main findings are: (1) After reaching thermal equilibrium, both temperature dependent optical scatter intensity (I (T)) and bulk shear modulus (| G* (T) |) continue to change appreciably for times much greater than thermal equilibration times. (2) The hysteresis behavior during a complete temperature cycle seen in previous work derives from a larger time dependence in the cooling step compared with the heating step. (3) Different binder aging conditions show different thermal time-variations for both I (T) and | G* (T) | .

Real-time adaptive finite element solution of time-dependent Kohn-Sham equation

NASA Astrophysics Data System (ADS)

Bao, Gang; Hu, Guanghui; Liu, Di

2015-01-01

In our previous paper (Bao et al., 2012 [1]), a general framework of using adaptive finite element methods to solve the Kohn-Sham equation has been presented. This work is concerned with solving the time-dependent Kohn-Sham equations. The numerical methods are studied in the time domain, which can be employed to explain both the linear and the nonlinear effects. A Crank-Nicolson scheme and linear finite element space are employed for the temporal and spatial discretizations, respectively. To resolve the trouble regions in the time-dependent simulations, a heuristic error indicator is introduced for the mesh adaptive methods. An algebraic multigrid solver is developed to efficiently solve the complex-valued system derived from the semi-implicit scheme. A mask function is employed to remove or reduce the boundary reflection of the wavefunction. The effectiveness of our method is verified by numerical simulations for both linear and nonlinear phenomena, in which the effectiveness of the mesh adaptive methods is clearly demonstrated.

Human I-mfa domain proteins specifically interact with KSHV LANA and affect its regulation of Wnt signaling-dependent transcription

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

Kusano, Shuichi, E-mail: skusano@m2.kufm.kagoshima-u.ac.jp; Eizuru, Yoshito

2010-06-04

Kaposi's sarcoma-associated herpes virus (KSHV)-encoded latency-associated nuclear antigen (LANA) protein has been reported to interact with glycogen synthase kinase 3{beta} (GSK-3{beta}) and to negatively regulate its activity, leading to stimulation of GSK-3{beta}-dependent {beta}-catenin degradation. We show here that the I-mfa domain proteins, HIC (human I-mfa domain-containing protein) and I-mfa (inhibitor of MyoD family a), interacted in vivo with LANA through their C-terminal I-mfa domains. This interaction affected the intracellular localization of HIC, inhibited the LANA-dependent transactivation of a {beta}-catenin-regulated reporter construct, and decreased the level of the LANA.GSK-3{beta} complex. These data reveal for the first time that I-mfa domain proteinsmore » interact with LANA and negatively regulate LANA-mediated activation of Wnt signaling-dependent transcription by inhibiting the formation of the LANA.GSK-3{beta} complex.« less

The magnetosphere as system

NASA Astrophysics Data System (ADS)

Siscoe, G. L.

2012-12-01

What is a system? A group of elements interacting with each other so as to create feedback loops. A system gets complex as the number of feedback loops increases and as the feedback loops exhibit time delays. Positive and negative feedback loops with time delays can give a system intrinsic time dependence and emergent properties. A system generally has input and output flows of something (matter, energy, money), which, if time variable, add an extrinsic component to its behavior. The magnetosphere is a group of elements interacting through feedback loops, some with time delays, driven by energy and mass inflow from a variable solar wind and outflow into the atmosphere and solar wind. The magnetosphere is a complex system. With no solar wind, there is no behavior. With solar wind, there is behavior from intrinsic and extrinsic causes. As a contribution to taking a macroscopic view of magnetospheric dynamics, to treating the magnetosphere as a globally integrated, complex entity, I will discus the magnetosphere as a system, its feedback loops, time delays, emergent behavior, and intrinsic and extrinsic behavior modes.

Solution of 3-dimensional time-dependent viscous flows. Part 2: Development of the computer code

NASA Technical Reports Server (NTRS)

Weinberg, B. C.; Mcdonald, H.

1980-01-01

There is considerable interest in developing a numerical scheme for solving the time dependent viscous compressible three dimensional flow equations to aid in the design of helicopter rotors. The development of a computer code to solve a three dimensional unsteady approximate form of the Navier-Stokes equations employing a linearized block emplicit technique in conjunction with a QR operator scheme is described. Results of calculations of several Cartesian test cases are presented. The computer code can be applied to more complex flow fields such as these encountered on rotating airfoils.

AN IMMERSED BOUNDARY METHOD FOR COMPLEX INCOMPRESSIBLE FLOWS

EPA Science Inventory

An immersed boundary method for time-dependant, three- dimensional, incompressible flows is presented in this paper. The incompressible Navier-Stokes equations are discretized using a low-diffusion flux splitting method for the inviscid fluxes and a second order central differenc...

Predicting embryo presence and viability

USDA-ARS?s Scientific Manuscript database

Pregnancy establishment, followed by birth of live offspring, is essential to all mammals. The biological processes leading up to pregnancy establishment, maintenance, and birth are complex and dependent on the coordinated timing of a series of events at the molecular, cellular, and physiological le...

Sparsity-promoting inversion for modeling of irregular volcanic deformation source

NASA Astrophysics Data System (ADS)

Zhai, G.; Shirzaei, M.

2016-12-01

Kīlauea volcano, Hawaíi Island, has a complex magmatic system. Nonetheless, kinematic models of the summit reservoir have so far been limited to first-order analytical solutions with pre-determined geometry. To investigate the complex geometry and kinematics of the summit reservoir, we apply a multitrack multitemporal wavelet-based InSAR (Interferometric Synthetic Aperture Radar) algorithm and a geometry-free time-dependent modeling scheme considering a superposition of point centers of dilatation (PCDs). Applying Principal Component Analysis (PCA) to the time-dependent source model, six spatially independent deformation zones (i.e., reservoirs) are identified, whose locations are consistent with previous studies. Time-dependence of the model allows also identifying periods of correlated or anti-correlated behaviors between reservoirs. Hence, we suggest that likely the reservoir are connected and form a complex magmatic reservoir [Zhai and Shirzaei, 2016]. To obtain a physically-meaningful representation of the complex reservoir, we devise a new sparsity-promoting modeling scheme assuming active magma bodies are well-localized melt accumulations (i.e., outliers in background crust). The major steps include inverting surface deformation data using a hybrid L-1 and L-2 norm regularization approach to solve for sparse volume change distribution and then implementing a BEM based method to solve for opening distribution on a triangular mesh representing the complex reservoir. Using this approach, we are able to constrain the internal excess pressure of magma body with irregular geometry, satisfying uniformly pressurized boundary condition on the surface of magma chamber. The inversion method with sparsity constraint is tested using five synthetic source geometries, including torus, prolate ellipsoid, and sphere as well as horizontal and vertical L-shape bodies. The results show that source dimension, depth and shape are well recovered. Afterward, we apply this modeling scheme to deformation observed at Kilauea summit to constrain the magmatic source geometry, and revise the kinematics of Kilauea's shallow plumbing system. Such a model is valuable for understanding the physical processes in a magmatic reservoir and the method can readily be applied to other volcanic settings.

Chemodosimetric analysis in food-safety monitoring: design, synthesis, and application of a bimetallic Re(I)-Pt(II) complex for detection of dimethyl sulfide in foods.

PubMed

Chow, Cheuk-Fai; Gong, Fu-Wen; Gong, Cheng-Bin

2014-09-21

Detection of neutral biogenic sulfides plays a crucial role in food safety. A new heterobimetallic Re(I)-Pt(II) donor-acceptor complex--[Re(biq)(CO)3(CN)]-[Pt(DMSO)(Cl)2] (1, biq = 2,2'-biquinoline)--was synthesized and characterized. The X-ray crystallographic and photophysical data for 1 are reported in this study. Complex 1 indicated the luminescent chemodosimetric selectivity for dimethyl sulfide, which persisted even in the presence of a variety of interfering vapors, with a detection limit as low as 0.96 ppm. The binding constant (log K) of 1 toward dimethyl sulfide was 3.63 ± 0.03. The analyte selectivity of the complexes was found to be dependent on the ligand coordinated to the Re(I) center. Real samples (beef, chicken, and pork) were monitored real-time for gaseous dimethyl sulfide. Complex 1 shows a linear spectrofluorimetric response with increasing storage time of the meats at 30 °C.

Protein kinase A catalytic subunit primed for action: Time-lapse crystallography of Michaelis complex formation

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

Das, Amit; Gerlits, Oksana O.; Parks, Jerry M.

The catalytic subunit of the cyclic AMP-dependent protein kinase A (PKAc) catalyzes the transfer of the γ-phosphate of bound Mg 2ATP to a serine or threonine residue of a protein substrate. Here, time-lapse X-ray crystallography was used to capture a series of complexes of PKAc with an oligopeptide substrate and unreacted Mg 2ATP, including the Michaelis complex, that reveal important geometric rearrangements in and near the active site preceding the phosphoryl transfer reaction. Contrary to the prevailing view, Mg 2+ binds first to the M1 site as a complex with ATP and is followed by Mg 2+ binding to themore » M2 site. Furthermore, the target serine hydroxyl of the peptide substrate rotates away from the active site toward the bulk solvent, which breaks the hydrogen bond with D166. In conclusion, the serine hydroxyl of the substrate rotates back toward D166 to form the Michaelis complex with the active site primed for phosphoryl transfer.« less

Protein kinase A catalytic subunit primed for action: Time-lapse crystallography of Michaelis complex formation

DOE PAGES

Das, Amit; Gerlits, Oksana O.; Parks, Jerry M.; ...

2015-11-12

The catalytic subunit of the cyclic AMP-dependent protein kinase A (PKAc) catalyzes the transfer of the γ-phosphate of bound Mg 2ATP to a serine or threonine residue of a protein substrate. Here, time-lapse X-ray crystallography was used to capture a series of complexes of PKAc with an oligopeptide substrate and unreacted Mg 2ATP, including the Michaelis complex, that reveal important geometric rearrangements in and near the active site preceding the phosphoryl transfer reaction. Contrary to the prevailing view, Mg 2+ binds first to the M1 site as a complex with ATP and is followed by Mg 2+ binding to themore » M2 site. Furthermore, the target serine hydroxyl of the peptide substrate rotates away from the active site toward the bulk solvent, which breaks the hydrogen bond with D166. In conclusion, the serine hydroxyl of the substrate rotates back toward D166 to form the Michaelis complex with the active site primed for phosphoryl transfer.« less

Entropic Analysis of Electromyography Time Series

NASA Astrophysics Data System (ADS)

Kaufman, Miron; Sung, Paul

2005-03-01

We are in the process of assessing the effectiveness of fractal and entropic measures for the diagnostic of low back pain from surface electromyography (EMG) time series. Surface electromyography (EMG) is used to assess patients with low back pain. In a typical EMG measurement, the voltage is measured every millisecond. We observed back muscle fatiguing during one minute, which results in a time series with 60,000 entries. We characterize the complexity of time series by computing the Shannon entropy time dependence. The analysis of the time series from different relevant muscles from healthy and low back pain (LBP) individuals provides evidence that the level of variability of back muscle activities is much larger for healthy individuals than for individuals with LBP. In general the time dependence of the entropy shows a crossover from a diffusive regime to a regime characterized by long time correlations (self organization) at about 0.01s.

CarD stabilizes mycobacterial open complexes via a two-tiered kinetic mechanism

PubMed Central

Rammohan, Jayan; Ruiz Manzano, Ana; Garner, Ashley L.; Stallings, Christina L.; Galburt, Eric A.

2015-01-01

CarD is an essential and global transcriptional regulator in mycobacteria. While its biological role is unclear, CarD functions by interacting directly with RNA polymerase (RNAP) holoenzyme promoter complexes. Here, using a fluorescent reporter of open complex, we quantitate RPo formation in real time and show that Mycobacterium tuberculosis CarD has a dramatic effect on the energetics of RNAP bound complexes on the M. tuberculosis rrnAP3 ribosomal RNA promoter. The data reveal that Mycobacterium bovis RNAP exhibits an unstable RPo that is stabilized by CarD and suggest that CarD uses a two-tiered, concentration-dependent mechanism by associating with open and closed complexes with different affinities. Specifically, the kinetics of open-complex formation can be explained by a model where, at saturating concentrations of CarD, the rate of bubble collapse is slowed and the rate of opening is accelerated. The kinetics and open-complex stabilities of CarD mutants further clarify the roles played by the key residues W85, K90 and R25 previously shown to affect CarD-dependent gene regulation in vivo. In contrast to M. bovis RNAP, Escherichia coli RNAP efficiently forms RPo on rrnAP3, suggesting an important difference between the polymerases themselves and highlighting how transcriptional machinery can vary across bacterial genera. PMID:25697505

Kinetics and thermodynamics of irreversible inhibition of matrix metalloproteinase 2 by a Co(III) Schiff base complex

PubMed Central

Harney, Allison S.; Sole, Laura B.

2012-01-01

Cobalt(III) Schiff base complexes have been used as potent inhibitors of protein function through the coordination to histidine residues essential for activity. The kinetics and thermodynamics of the binding mechanism of Co(acacen)(NH3)2Cl [Co(acacen); where H2acacen is bis(acetylacetone)ethylenediimine] enzyme inhibition has been examined through the inactivation of matrix metalloproteinase 2 (MMP-2) protease activity. Co(acacen) is an irreversible inhibitor that exhibits time- and concentration-dependent inactivation of MMP-2. Co(acacen) inhibition of MMP-2 is temperature-dependent, with the inactivation increasing with temperature. Examination of the formation of the transition state for the MMP-2/Co(acacen) complex was determined to have a positive entropy component indicative of greater disorder in the MMP-2/Co(acacen) complex than in the reactants. With further insight into the mechanism of Co(acacen) complexes, Co(III) Schiff base complex protein inactivators can be designed to include features regulating activity and protein specificity. This approach is widely applicable to protein targets that have been identified to have clinical significance, including matrix metalloproteinases. The mechanistic information elucidated here further emphasizes the versatility and utility of Co(III) Schiff base complexes as customizable protein inhibitors. PMID:22729838

Learning rules for spike timing-dependent plasticity depend on dendritic synapse location.

PubMed

Letzkus, Johannes J; Kampa, Björn M; Stuart, Greg J

2006-10-11

Previous studies focusing on the temporal rules governing changes in synaptic strength during spike timing-dependent synaptic plasticity (STDP) have paid little attention to the fact that synaptic inputs are distributed across complex dendritic trees. During STDP, propagation of action potentials (APs) back to the site of synaptic input is thought to trigger plasticity. However, in pyramidal neurons, backpropagation of single APs is decremental, whereas high-frequency bursts lead to generation of distal dendritic calcium spikes. This raises the question whether STDP learning rules depend on synapse location and firing mode. Here, we investigate this issue at synapses between layer 2/3 and layer 5 pyramidal neurons in somatosensory cortex. We find that low-frequency pairing of single APs at positive times leads to a distance-dependent shift to long-term depression (LTD) at distal inputs. At proximal sites, this LTD could be converted to long-term potentiation (LTP) by dendritic depolarizations suprathreshold for BAC-firing or by high-frequency AP bursts. During AP bursts, we observed a progressive, distance-dependent shift in the timing requirements for induction of LTP and LTD, such that distal synapses display novel timing rules: they potentiate when inputs are activated after burst onset (negative timing) but depress when activated before burst onset (positive timing). These findings could be explained by distance-dependent differences in the underlying dendritic voltage waveforms driving NMDA receptor activation during STDP induction. Our results suggest that synapse location within the dendritic tree is a crucial determinant of STDP, and that synapses undergo plasticity according to local rather than global learning rules.

Comparison of algorithms to generate event times conditional on time-dependent covariates.

PubMed

Sylvestre, Marie-Pierre; Abrahamowicz, Michal

2008-06-30

The Cox proportional hazards model with time-dependent covariates (TDC) is now a part of the standard statistical analysis toolbox in medical research. As new methods involving more complex modeling of time-dependent variables are developed, simulations could often be used to systematically assess the performance of these models. Yet, generating event times conditional on TDC requires well-designed and efficient algorithms. We compare two classes of such algorithms: permutational algorithms (PAs) and algorithms based on a binomial model. We also propose a modification of the PA to incorporate a rejection sampler. We performed a simulation study to assess the accuracy, stability, and speed of these algorithms in several scenarios. Both classes of algorithms generated data sets that, once analyzed, provided virtually unbiased estimates with comparable variances. In terms of computational efficiency, the PA with the rejection sampler reduced the time necessary to generate data by more than 50 per cent relative to alternative methods. The PAs also allowed more flexibility in the specification of the marginal distributions of event times and required less calibration.

The effect of zealots on the rate of consensus achievement in complex networks

NASA Astrophysics Data System (ADS)

Kashisaz, Hadi; Hosseini, S. Samira; Darooneh, Amir H.

2014-05-01

In this study, we investigate the role of zealots on the result of voting process on both scale-free and Watts-Strogatz networks. We observe that inflexible individuals are very effective in consensus achievement and also in the rate of ordering process in complex networks. Zealots make the magnetization of the system to vary exponentially with time. We obtain that on SF networks, increasing the zealots' population, Z, exponentially increases the rate of consensus achievement. The time needed for the system to reach a desired magnetization, shows a power-law dependence on Z. As well, we obtain that the decay time of the order parameter shows a power-law dependence on Z. We also investigate the role of zealots' degree on the rate of ordering process and finally, we analyze the effect of network's randomness on the efficiency of zealots. Moving from a regular to a random network, the re-wiring probability P increases. We show that with increasing P, the efficiency of zealots for reducing the consensus achievement time increases. The rate of consensus is compared with the rate of ordering for different re-wiring probabilities of WS networks.

Correlating Petrophysical Well Logs Using Fractal-based Analysis to Identify Changes in the Signal Complexity Across Neutron, Density, Dipole Sonic, and Gamma Ray Tool Types

NASA Astrophysics Data System (ADS)

Matthews, L.; Gurrola, H.

2015-12-01

Typical petrophysical well log correlation is accomplished by manual pattern recognition leading to subjective correlations. The change in character in a well log is dependent upon the change in the response of the tool to lithology. The petrophysical interpreter looks for a change in one log type that would correspond to the way a different tool responds to the same lithology. To develop an objective way to pick changes in well log characteristics, we adapt a method of first arrival picking used in seismic data to analyze changes in the character of well logs. We chose to use the fractal method developed by Boschetti et al[1] (1996). This method worked better than we expected and we found similar changes in the fractal dimension across very different tool types (sonic vs density vs gamma ray). We reason the fractal response of the log is not dependent on the physics of the tool response but rather the change in the complexity of the log data. When a formation changes physical character in time or space the recorded magnitude in tool data changes complexity at the same time even if the original tool response is very different. The relative complexity of the data regardless of the tool used is dependent upon the complexity of the medium relative to tool measurement. The relative complexity of the recorded magnitude data changes as a tool transitions from one character type to another. The character we are measuring is the roughness or complexity of the petrophysical curve. Our method provides a way to directly compare different log types based on a quantitative change in signal complexity. For example, using changes in data complexity allow us to correlate gamma ray suites with sonic logs within a well and then across to an adjacent well with similar signatures. Our method creates reliable and automatic correlations to be made in data sets beyond the reasonable cognitive limits of geoscientists in both speed and consistent pattern recognition. [1] Fabio Boschetti, Mike D. Dentith, and Ron D. List, (1996). A fractal-based algorithm for detecting first arrivals on seismic traces. Geophysics, Vol.61, No.4, P. 1095-1102.

Coordinated Pulses of mRNA and of Protein Translation or Degradation Produce EGF-Induced Protein Bursts.

PubMed

Golan-Lavi, Roni; Giacomelli, Chiara; Fuks, Garold; Zeisel, Amit; Sonntag, Johanna; Sinha, Sanchari; Köstler, Wolfgang; Wiemann, Stefan; Korf, Ulrike; Yarden, Yosef; Domany, Eytan

2017-03-28

Protein responses to extracellular cues are governed by gene transcription, mRNA degradation and translation, and protein degradation. In order to understand how these time-dependent processes cooperate to generate dynamic responses, we analyzed the response of human mammary cells to the epidermal growth factor (EGF). Integrating time-dependent transcript and protein data into a mathematical model, we inferred for several proteins their pre-and post-stimulus translation and degradation coefficients and found that they exhibit complex, time-dependent variation. Specifically, we identified strategies of protein production and degradation acting in concert to generate rapid, transient protein bursts in response to EGF. Remarkably, for some proteins, for which the response necessitates rapidly decreased abundance, cells exhibit a transient increase in the corresponding degradation coefficient. Our model and analysis allow inference of the kinetics of mRNA translation and protein degradation, without perturbing cells, and open a way to understanding the fundamental processes governing time-dependent protein abundance profiles. Copyright © 2017 The Author(s). Published by Elsevier Inc. All rights reserved.

Interactive exploration of coastal restoration modeling in virtual environments

NASA Astrophysics Data System (ADS)

Gerndt, Andreas; Miller, Robert; Su, Simon; Meselhe, Ehab; Cruz-Neira, Carolina

2009-02-01

Over the last decades, Louisiana has lost a substantial part of its coastal region to the Gulf of Mexico. The goal of the project depicted in this paper is to investigate the complex ecological and geophysical system not only to find solutions to reverse this development but also to protect the southern landscape of Louisiana for disastrous impacts of natural hazards like hurricanes. This paper sets a focus on the interactive data handling of the Chenier Plain which is only one scenario of the overall project. The challenge addressed is the interactive exploration of large-scale time-depending 2D simulation results and of terrain data with a high resolution that is available for this region. Besides data preparation, efficient visualization approaches optimized for the usage in virtual environments are presented. These are embedded in a complex framework for scientific visualization of time-dependent large-scale datasets. To provide a straightforward interface for rapid application development, a software layer called VRFlowVis has been developed. Several architectural aspects to encapsulate complex virtual reality aspects like multi-pipe vs. cluster-based rendering are discussed. Moreover, the distributed post-processing architecture is investigated to prove its efficiency for the geophysical domain. Runtime measurements conclude this paper.

Long-term strength of metals in complex stress state (a survey)

NASA Astrophysics Data System (ADS)

Lokoshchenko, A. M.

2012-05-01

An analytic survey of experimental data and theoretical approaches characterizing the long-term strength of metals in complex stress state is given. In Sections 2 and 3, the results of plane stress tests (with opposite and equal signs of the nonzero principal stresses, respectively) are analyzed. In Section 4, the results of inhomogeneous stress tests (thick-walled tubes under the action of internal pressures and tensile forces) are considered. All known experimental data (35 test series) are analyzed by a criterion approach. An equivalent stress σ e is introduced as a characteristic of the stress state. Attention is mainly paid to the dependence of σ e on the principal stresses. Statistical methods are used to obtain an expression for σ e, which can be used to study various types of the complex stress state. It is shown that for the long-term strength criterion one can use the power or power-fractional dependence of the time to rupture on the equivalent stress. The methods proposed to describe the test results give a good correspondence between the experimental and theoretical values of the time to rupture. In Section 5, the possibilities of complicating the expressions for σ e by using additional material constants are considered.

Potential Flow Theory and Operation Guide for the Panel Code PMARC. Version 14

NASA Technical Reports Server (NTRS)

Ashby, Dale L.

1999-01-01

The theoretical basis for PMARC, a low-order panel code for modeling complex three-dimensional bodies, in potential flow, is outlined. PMARC can be run on a wide variety of computer platforms, including desktop machines, workstations, and supercomputers. Execution times for PMARC vary tremendously depending on the computer resources used, but typically range from several minutes for simple or moderately complex cases to several hours for very large complex cases. Several of the advanced features currently included in the code, such as internal flow modeling, boundary layer analysis, and time-dependent flow analysis, including problems involving relative motion, are discussed in some detail. The code is written in Fortran77, using adjustable-size arrays so that it can be easily redimensioned to match problem requirements and computer hardware constraints. An overview of the program input is presented. A detailed description of the input parameters is provided in the appendices. PMARC results for several test cases are presented along with analytic or experimental data, where available. The input files for these test cases are given in the appendices. PMARC currently supports plotfile output formats for several commercially available graphics packages. The supported graphics packages are Plot3D, Tecplot, and PmarcViewer.

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

PubMed Central

Cheatum, Christopher M.; Kohen, Amnon

2015-01-01

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

Degradation diagnosis of transformer insulating oils with terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Kang, Seung Beom; Kim, Won-Seok; Chung, Dong Chul; Joung, Jong Man; Kwak, Min Hwan

2017-12-01

We report the frequency-dependent complex optical constants, refractive index and absorption, and complex dielectric properties over the frequency range from 0.2 to 3.0 THz for aged power transformer mineral insulating oils. These results have been obtained using terahertz time-domain spectroscopy (THz-TDS) and demonstrate the double-Debye relaxation behavior of the mineral insulating oil. The measured complex optical and dielectric characteristics can be important benchmarks for liquid molecular dynamics and theoretical studies of insulating oils. Due to clear differences in THz responses of aged mineral insulating oils, THz-TDS can be used as a novel on-site diagnostic technique to monitor the insulation condition in aged power transformers and may be valuable alternative to characterize other developing eco-friendly insulating oils and industrial liquids.

The Distribution of Chromosomal Aberrations in Human Cells Predicted by a Generalized Time-Dependent Model of Radiation-Induced Formation of Aberrations

NASA Technical Reports Server (NTRS)

Ponomarev, Artem L.; George, K.; Cucinotta, F. A.

2011-01-01

New experimental data show how chromosomal aberrations for low- and high-LET radiation are dependent on DSB repair deficiencies in wild-type, AT and NBS cells. We simulated the development of chromosomal aberrations in these cells lines in a stochastic track-structure-dependent model, in which different cells have different kinetics of DSB repair. We updated a previously formulated model of chromosomal aberrations, which was based on a stochastic Monte Carlo approach, to consider the time-dependence of DSB rejoining. The previous version of the model had an assumption that all DSBs would rejoin, and therefore we called it a time-independent model. The chromosomal-aberrations model takes into account the DNA and track structure for low- and high-LET radiations, and provides an explanation and prediction of the statistics of rare and more complex aberrations. We compared the program-simulated kinetics of DSB rejoining to the experimentally-derived bimodal exponential curves of the DSB kinetics. We scored the formation of translocations, dicentrics, acentric and centric rings, deletions, and inversions. The fraction of DSBs participating in aberrations was studied in relation to the rejoining time. Comparisons of simulated dose dependence for simple aberrations to the experimental dose-dependence for HF19, AT and NBS cells will be made.

Path-integral analysis of the time delay for wave-packet scattering and the status of complex tunneling times

NASA Astrophysics Data System (ADS)

Sokolovski, D.; Connor, J. N. L.

1990-12-01

The wave-packet simulation (WPS) method for calculating the time a tunneling particle spends inside a one-dimensional potential barrier is reexamined using the Feynman path-integral technique. Following earlier work by Sokolovski and Baskin [Phys. Rev. A 36, 4604 (1987)], the tunneling (or traversal) time tTpack is defined as a matrix element of a classical nonlocal functional between two states that represent the initial and transmitted wave packets. These states do not lie on the same orbit in Hilbert space; as a result, tTpack is complex-valued. It is shown that RetTpack reduces to the standard WPS result, tTphase, for conditions similar to those employed in the conventional WPS analysis. Similarly, ImtTpack is shown to contain information about the energy dependence of the transmission probability. Under semiclassical conditions, ImtTpack reduces to the well-known Wentzel-Kramers-Brillouin expression for the tunneling time. It is shown there are different definitions for the traversal time of a classical moving object, whose size is comparable to the width of the region of interest. In the quantum case, these different definitions correspond to different ways of analyzing the WPS experiment. The path-integral approach demonstrates that the tunneling-time problem is one of understanding the physical significance of complex-valued off-orbit matrix elements of an operator or functional. The physical content of complex-valued tunneling times is discussed. It is emphasized that the use of complex tunneling times includes real-time approaches as a special case. Nevertheless, there is a limitation in the description of tunneling experiments using tunneling times, whether real or complex. The path-integral approach does not supply a universal traversal time, analogous to a classical time, that can be used in quantum situations. It is demonstrated that the often expressed hope of finding a well-defined and universal real tunneling time is erroneous.

Plasticity of TOM complex assembly in skeletal muscle mitochondria in response to chronic contractile activity.

PubMed

Joseph, Anna-Maria; Hood, David A

2012-03-01

We investigated the assembly of the TOM complex within skeletal muscle under conditions of chronic contractile activity-induced mitochondrial biogenesis. Tom40 import into mitochondria was increased by chronic contractile activity, as was its time-dependent assembly into the TOM complex. These changes coincided with contractile activity-induced augmentations in the expression of key protein import machinery components Tim17, Tim23, and Tom22, as well as the cytosolic chaperone Hsp90. These data indicate the adaptability of the TOM protein import complex and suggest a regulatory role for the assembly of this complex in exercise-induced mitochondrial biogenesis. Copyright © 2011 Elsevier B.V. and Mitochondria Research Society. All rights reserved. All rights reserved.

The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time

NASA Astrophysics Data System (ADS)

Hu, Xiaohu; Hong, Liang; Dean Smith, Micholas; Neusius, Thomas; Cheng, Xiaolin; Smith, Jeremy C.

2016-02-01

Internal motions of proteins are essential to their function. The time dependence of protein structural fluctuations is highly complex, manifesting subdiffusive, non-exponential behaviour with effective relaxation times existing over many decades in time, from ps up to ~102 s (refs ,,,). Here, using molecular dynamics simulations, we show that, on timescales from 10-12 to 10-5 s, motions in single proteins are self-similar, non-equilibrium and exhibit ageing. The characteristic relaxation time for a distance fluctuation, such as inter-domain motion, is observation-time-dependent, increasing in a simple, power-law fashion, arising from the fractal nature of the topology and geometry of the energy landscape explored. Diffusion over the energy landscape follows a non-ergodic continuous time random walk. Comparison with single-molecule experiments suggests that the non-equilibrium self-similar dynamical behaviour persists up to timescales approaching the in vivo lifespan of individual protein molecules.

Turbomachinery

NASA Technical Reports Server (NTRS)

Simoneau, Robert J.; Strazisar, Anthony J.; Sockol, Peter M.; Reid, Lonnie; Adamczyk, John J.

1987-01-01

The discipline research in turbomachinery, which is directed toward building the tools needed to understand such a complex flow phenomenon, is based on the fact that flow in turbomachinery is fundamentally unsteady or time dependent. Success in building a reliable inventory of analytic and experimental tools will depend on how the time and time-averages are treated, as well as on who the space and space-averages are treated. The raw tools at disposal (both experimentally and computational) are truly powerful and their numbers are growing at a staggering pace. As a result of this power, a case can be made that a situation exists where information is outstripping understanding. The challenge is to develop a set of computational and experimental tools which genuinely increase understanding of the fluid flow and heat transfer in a turbomachine. Viewgraphs outline a philosophy based on working on a stairstep hierarchy of mathematical and experimental complexity to build a system of tools, which enable one to aggressively design the turbomachinery of the next century. Examples of the types of computational and experimental tools under current development at Lewis, with progress to date, are examined. The examples include work in both the time-resolved and time-averaged domains. Finally, an attempt is made to identify the proper place for Lewis in this continuum of research.

Time-Dependent Behavior of Microvascular Blood Flow and Oxygenation: A Predictor of Functional Outcomes.

PubMed

Kuliga, Katarzyna Z; Gush, Rodney; Clough, Geraldine F; Chipperfield, Andrew John

2018-05-01

This study investigates the time-dependent behaviour and algorithmic complexity of low-frequency periodic oscillations in blood flux (BF) and oxygenation signals from the microvasculature. Microvascular BF and oxygenation (OXY: oxyHb, deoxyHb, totalHb, and SO 2 %) was recorded from 15 healthy young adult males using combined laser Doppler fluximetry and white light spectroscopy with local skin temperature clamped to 33  °C and during local thermal hyperaemia (LTH) at 43 °C. Power spectral density of the BF and OXY signals was evaluated within the frequency range (0.0095-1.6 Hz). Signal complexity was determined using the Lempel-Ziv (LZ) algorithm. Fold increase in BF during LTH was 15.6 (10.3, 22.8) and in OxyHb 4.8 (3.5, 5.9) (median, range). All BF and OXY signals exhibited multiple oscillatory components with clear differences in signal power distribution across frequency bands at 33 and 43 °C. Significant reduction in the intrinsic variability and complexity of the microvascular signals during LTH was found, with mean LZ complexity of BF and OxyHb falling by 25% and 49%, respectively ( ). These results provide corroboration that in human skin microvascular blood flow and oxygenation are influenced by multiple time-varying oscillators that adapt to local influences and become more predictable during increased haemodynamic flow. Recent evidence strongly suggests that the inability of microvascular networks to adapt to an imposed stressor is symptomatic of disease risk which might be assessed via BF and OXY via the combination signal analysis techniques described here.

A decision-theoretic approach to the display of information for time-critical decisions: The Vista project

NASA Technical Reports Server (NTRS)

Horvitz, Eric; Ruokangas, Corinne; Srinivas, Sampath; Barry, Matthew

1993-01-01

We describe a collaborative research and development effort between the Palo Alto Laboratory of the Rockwell Science Center, Rockwell Space Operations Company, and the Propulsion Systems Section of NASA JSC to design computational tools that can manage the complexity of information displayed to human operators in high-stakes, time-critical decision contexts. We shall review an application from NASA Mission Control and describe how we integrated a probabilistic diagnostic model and a time-dependent utility model, with techniques for managing the complexity of computer displays. Then, we shall describe the behavior of VPROP, a system constructed to demonstrate promising display-management techniques. Finally, we shall describe our current research directions on the Vista 2 follow-on project.

Cancer dormancy and criticality from a game theory perspective.

PubMed

Wu, Amy; Liao, David; Kirilin, Vlamimir; Lin, Ke-Chih; Torga, Gonzalo; Qu, Junle; Liu, Liyu; Sturm, James C; Pienta, Kenneth; Austin, Robert

2018-01-01

The physics of cancer dormancy, the time between initial cancer treatment and re-emergence after a protracted period, is a puzzle. Cancer cells interact with host cells via complex, non-linear population dynamics, which can lead to very non-intuitive but perhaps deterministic and understandable progression dynamics of cancer and dormancy. We explore here the dynamics of host-cancer cell populations in the presence of (1) payoffs gradients and (2) perturbations due to cell migration. We determine to what extent the time-dependence of the populations can be quantitively understood in spite of the underlying complexity of the individual agents and model the phenomena of dormancy.

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

DOE PAGES

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2018-03-27

The de Gennes narrowing phenomenon is frequently observed by neutron or x-ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distancemore » varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. Furthermore, this finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α-relaxation time.« less

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

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

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

The de Gennes narrowing phenomenon is frequently observed by neutron or x-ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distancemore » varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. Furthermore, this finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α-relaxation time.« less

A convenient method of preparing gene vector for real time monitoring transfection process based on the quantum dots

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

Zhang, Hai-Li; Zhang, Ming-Zhen; Li, Xiang-Yong

2012-11-15

Highlights: ► An easy and direct way to prepare QDs–DNA complexes was developed. ► Surface charge of QDs was tuned with different ratio of amino and glycolate. ► Transfection efficiency was dependent on the surface zeta potentials of QDs. ► Cellular toxicity of this gene vectors is much lower than commercial liposome. ► Whole intracellular behavior of QDs–DNA complexes can be monitored in real time. -- Abstract: Nanoparticle carrier has been developed by combining water-soluble quantum dots and plasmid DNA expressed enhanced green fluorescent protein (EGFP) in a convenient and direct way. First the QDs with different surface charges weremore » obtained by coating with amino and carboxyl terminals at different ratios. Then plasmid DNA was conjugated to QDs via electrostatic interaction. The resultant QDs–DNA complexes showed enhanced resistance to DNase I digestion. The following transfection experiments demonstrated that the transfection efficiency was dependent on the surface charges on QDs. The real time imaging of the transfection process showed that the nanoparticles experienced binding, penetrating the cell membrane and entering cytoplasm in the first 6 h of transfection. The green fluorescence of EGFP began to appear after 18 h transfection and plasmid DNA was fully expressed in the following 6 h. This new QDs–DNA platform showed great potential as new gene delivery carrier.« less

­Understanding Information Flow Interaction along Separable Causal Paths in Environmental Signals

NASA Astrophysics Data System (ADS)

Jiang, P.; Kumar, P.

2017-12-01

Multivariate environmental signals reflect the outcome of complex inter-dependencies, such as those in ecohydrologic systems. Transfer entropy and information partitioning approaches have been used to characterize such dependencies. However, these approaches capture net information flow occurring through a multitude of pathways involved in the interaction and as a result mask our ability to discern the causal interaction within an interested subsystem through specific pathways. We build on recent developments of momentary information transfer along causal paths proposed by Runge [2015] to develop a framework for quantifying information decomposition along separable causal paths. Momentary information transfer along causal paths captures the amount of information flow between any two variables lagged at two specific points in time. Our approach expands this concept to characterize the causal interaction in terms of synergistic, unique and redundant information flow through separable causal paths. Multivariate analysis using this novel approach reveals precise understanding of causality and feedback. We illustrate our approach with synthetic and observed time series data. We believe the proposed framework helps better delineate the internal structure of complex systems in geoscience where huge amounts of observational datasets exist, and it will also help the modeling community by providing a new way to look at the complexity of real and modeled systems. Runge, Jakob. "Quantifying information transfer and mediation along causal pathways in complex systems." Physical Review E 92.6 (2015): 062829.

A near-infrared, optical, and ultraviolet polarimetric and timing investigation of complex equatorial dusty structures

NASA Astrophysics Data System (ADS)

Marin, F.; Rojas Lobos, P. A.; Hameury, J. M.; Goosmann, R. W.

2018-05-01

Context. From stars to active galactic nuclei, many astrophysical systems are surrounded by an equatorial distribution of dusty material that is, in a number of cases, spatially unresolved even with cutting edge facilities. Aims: In this paper, we investigate if and how one can determine the unresolved and heterogeneous morphology of dust distribution around a central bright source using time-resolved polarimetric observations. Methods: We used polarized radiative transfer simulations to study a sample of circumnuclear dusty morphologies. We explored a grid of geometrically variable models that are uniform, fragmented, and density stratified in the near-infrared, optical, and ultraviolet bands, and we present their distinctive time-dependent polarimetric signatures. Results: As expected, varying the structure of the obscuring equatorial disk has a deep impact on the inclination-dependent flux, polarization degree and angle, and time lags we observe. We find that stratified media are distinguishable by time-resolved polarimetric observations, and that the expected polarization is much higher in the infrared band than in the ultraviolet. However, because of the physical scales imposed by dust sublimation, the average time lags of months to years between the total and polarized fluxes are important; these time lags lengthens the observational campaigns necessary to break more sophisticated, and therefore also more degenerated, models. In the ultraviolet band, time lags are slightly shorter than in the infrared or optical bands, and, coupled to lower diluting starlight fluxes, time-resolved polarimetry in the UV appears more promising for future campaigns. Conclusions: Equatorial dusty disks differ in terms of inclination-dependent photometric, polarimetric, and timing observables, but only the coupling of these different markers can lead to inclination-independent constraints on the unresolved structures. Even though it is complex and time consuming, polarized reverberation mapping in the ultraviolet-blue band is probably the best technique to rely on in this field.

High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes

NASA Astrophysics Data System (ADS)

Hermkens, Niels K. J.; Feiters, Martin C.; Rutjes, Floris P. J. T.; Wijmenga, Sybren S.; Tessari, Marco

2017-03-01

SABRE (Signal Amplification By Reversible Exchange) is a nuclear spin hyperpolarization technique based on the reversible concurrent binding of small molecules and para-hydrogen (p-H2) to an iridium metal complex in solution. At low magnetic field, spontaneous conversion of p-H2 spin order to enhanced longitudinal magnetization of the nuclear spins of the other ligands occurs. Subsequent complex dissociation results in hyperpolarized substrate molecules in solution. The lifetime of this complex plays a crucial role in attained SABRE NMR signal enhancements. Depending on the ligands, vastly different dissociation rates have been previously measured using EXSY or selective inversion experiments. However, both these approaches are generally time-consuming due to the long recycle delays (up to 2 min) necessary to reach thermal equilibrium for the nuclear spins of interest. In the cases of dilute solutions, signal averaging aggravates the problem, further extending the experimental time. Here, a new approach is proposed based on coherent hyperpolarization transfer to substrate protons in asymmetric complexes at high magnetic field. We have previously shown that such asymmetric complexes are important for application of SABRE to dilute substrates. Our results demonstrate that a series of high sensitivity EXSY spectra can be collected in a short experimental time thanks to the NMR signal enhancement and much shorter recycle delay.

Investigation of ground state charge transfer complex between paracetamol and p-chloranil through DFT and UV-visible studies

NASA Astrophysics Data System (ADS)

Shukla, Madhulata; Srivastava, Nitin; Saha, Satyen

2012-08-01

The present report deals with the theoretical investigation on ground state structure and charge transfer (CT) transitions in paracetamol (PA)/p-chloranil (CA) complex using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) method. It is found that Cdbnd O bond length of p-chloranil increases on complexation with paracetamol along with considerable amount of charge transfer from PA to CA. TD-DFT calculations have been performed to analyse the observed UV-visible spectrum of PA-CA charge transferred complex. Interestingly, in addition to expected CT transition, a weak symmetry relieved π-π* transition in the chloranil is also observed.

Beverton-Holt discrete pest management models with pulsed chemical control and evolution of pesticide resistance

NASA Astrophysics Data System (ADS)

Liang, Juhua; Tang, Sanyi; Cheke, Robert A.

2016-07-01

Pest resistance to pesticides is usually managed by switching between different types of pesticides. The optimal switching time, which depends on the dynamics of the pest population and on the evolution of the pesticide resistance, is critical. Here we address how the dynamic complexity of the pest population, the development of resistance and the spraying frequency of pulsed chemical control affect optimal switching strategies given different control aims. To do this, we developed novel discrete pest population growth models with both impulsive chemical control and the evolution of pesticide resistance. Strong and weak threshold conditions which guarantee the extinction of the pest population, based on the threshold values of the analytical formula for the optimal switching time, were derived. Further, we addressed switching strategies in the light of chosen economic injury levels. Moreover, the effects of the complex dynamical behaviour of the pest population on the pesticide switching times were also studied. The pesticide application period, the evolution of pesticide resistance and the dynamic complexity of the pest population may result in complex outbreak patterns, with consequent effects on the pesticide switching strategies.

Alternative descriptions of wave and particle aspects of the harmonic oscillator

NASA Technical Reports Server (NTRS)

Schuch, Dieter

1993-01-01

The dynamical properties of the wave and particle aspects of the harmonic oscillator can be studied with the help of the time-dependent Schroedinger equation (SE). Especially the time-dependence of maximum and width of Gaussian wave packet solutions allow to show the evolution and connections of those two complementary aspects. The investigation of the relations between the equations describing wave and particle aspects leads to an alternative description of the considered systems. This can be achieved by means of a Newtonian equation for a complex variable in connection with a conservation law for a nonclassical angular momentum-type quantity. With the help of this complex variable, it is also possible to develop a Hamiltonian formalism for the wave aspect contained in the SE, which allows to describe the dynamics of the position and momentum uncertainties. In this case the Hamiltonian function is equivalent to the difference between the mean value of the Hamiltonian operator and the classical Hamiltonian function.

Communication: Overcoming the root search problem in complex quantum trajectory calculations

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

Zamstein, Noa; Tannor, David J.

2014-01-28

Three new developments are presented regarding the semiclassical coherent state propagator. First, we present a conceptually different derivation of Huber and Heller's method for identifying complex root trajectories and their equations of motion [D. Huber and E. J. Heller, J. Chem. Phys. 87, 5302 (1987)]. Our method proceeds directly from the time-dependent Schrödinger equation and therefore allows various generalizations of the formalism. Second, we obtain an analytic expression for the semiclassical coherent state propagator. We show that the prefactor can be expressed in a form that requires solving significantly fewer equations of motion than in alternative expressions. Third, the semiclassicalmore » coherent state propagator is used to formulate a final value representation of the time-dependent wavefunction that avoids the root search, eliminates problems with caustics and automatically includes interference. We present numerical results for the 1D Morse oscillator showing that the method may become an attractive alternative to existing semiclassical approaches.« less

Modelling and simulating decision processes of linked lives: An approach based on concurrent processes and stochastic race.

PubMed

Warnke, Tom; Reinhardt, Oliver; Klabunde, Anna; Willekens, Frans; Uhrmacher, Adelinde M

2017-10-01

Individuals' decision processes play a central role in understanding modern migration phenomena and other demographic processes. Their integration into agent-based computational demography depends largely on suitable support by a modelling language. We are developing the Modelling Language for Linked Lives (ML3) to describe the diverse decision processes of linked lives succinctly in continuous time. The context of individuals is modelled by networks the individual is part of, such as family ties and other social networks. Central concepts, such as behaviour conditional on agent attributes, age-dependent behaviour, and stochastic waiting times, are tightly integrated in the language. Thereby, alternative decisions are modelled by concurrent processes that compete by stochastic race. Using a migration model, we demonstrate how this allows for compact description of complex decisions, here based on the Theory of Planned Behaviour. We describe the challenges for the simulation algorithm posed by stochastic race between multiple concurrent complex decisions.

Towards a novel look on low-frequency climate reconstructions

NASA Astrophysics Data System (ADS)

Kamenik, Christian; Goslar, Tomasz; Hicks, Sheila; Barnekow, Lena; Huusko, Antti

2010-05-01

Information on low-frequency (millennial to sub-centennial) climate change is often derived from sedimentary archives, such as peat profiles or lake sediments. Usually, these archives have non-annual and varying time resolution. Their dating is mainly based on radionuclides, which provide probabilistic age-depth relationships with complex error structures. Dating uncertainties impede the interpretation of sediment-based climate reconstructions. They complicate the calculation of time-dependent rates. In most cases, they make any calibration in time impossible. Sediment-based climate proxies are therefore often presented as a single, best-guess time series without proper calibration and error estimation. Errors along time and dating errors that propagate into the calculation of time-dependent rates are neglected. Our objective is to overcome the aforementioned limitations by using a 'swarm' or 'ensemble' of reconstructions instead of a single best-guess. The novelty of our approach is to take into account age-depth uncertainties by permuting through a large number of potential age-depth relationships of the archive of interest. For each individual permutation we can then calculate rates, calibrate proxies in time, and reconstruct the climate-state variable of interest. From the resulting swarm of reconstructions, we can derive realistic estimates of even complex error structures. The likelihood of reconstructions is visualized by a grid of two-dimensional kernels that take into account probabilities along time and the climate-state variable of interest simultaneously. For comparison and regional synthesis, likelihoods can be scored against other independent climate time series.

A Study of Transport in the Near-Earth Plasma Sheet During A Substorm Using Time-Dependent Large Scale Kinetics

NASA Technical Reports Server (NTRS)

El-Alaoui, M.; Ashour-Abdalla, M.; Raeder, J.; Frank, L. A.; Paterson, W. R.

1998-01-01

In this study we investigate the transport of H+ ions that made up the complex ion distribution function observed by the Geotail spacecraft at 0740 UT on November 24, 1996. This ion distribution function, observed by Geotail at approximately 20 R(sub E) downtail, was used to initialize a time-dependent large-scale kinetic (LSK) calculation of the trajectories of 75,000 ions forward in time. Time-dependent magnetic and electric fields were obtained from a global magnetohydrodynamic (MHD) simulation of the magnetosphere and its interaction with the solar wind and the interplanetary magnetic field (IMF) as observed during the interval of the observation of the distribution function. Our calculations indicate that the particles observed by Geotail were scattered across the equatorial plane by the multiple interactions with the current sheet and then convected sunward. They were energized by the dawn-dusk electric field during their transport from Geotail location and ultimately were lost at the ionospheric boundary or into the magnetopause.

Zonal Articular Cartilage Possesses Complex Mechanical Behavior Spanning Multiple Length Scales: Dependence on Chemical Heterogeneity, Anisotropy, and Microstructure

NASA Astrophysics Data System (ADS)

Wahlquist, Joseph A.

This work focused on characterizing the mechanical behavior of biological material in physiologically relevant conditions and at sub millimeter length scales. Elucidating the time, length scale, and directionally dependent mechanical behavior of cartilage and other biological materials is critical to adequately recapitulate native mechanosensory cues for cells, create computational models that mimic native tissue behavior, and assess disease progression. This work focused on three broad aspects of characterizing the mechanical behavior of articular cartilage. First, we sought to reveal the causes of time-dependent deformation and variation of mechanical properties with distance from the articular surface. Second, we investigated size dependence of mechanical properties. Finally, we examined material anisotropy of both the calcified and uncalcified tissues of the osteochondral interface. This research provides insight into how articular cartilage serves to support physiologic loads and simultaneously sustain chondrocyte viability.

Viscoelastic Properties of Collagen-Adhesive Composites under Water Saturated and Dry Conditions

PubMed Central

Singh, Viraj; Misra, Anil; Parthasarathy, Ranganathan; Ye, Qiang; Spencer, Paulette

2014-01-01

To investigate the time and rate dependent mechanical properties of collagen-adhesive composites, creep and monotonic experiments are performed under dry and wet conditions. The composites are prepared by infiltration of dentin adhesive into a demineralized bovine dentin. Experimental results show that for small stress level under dry conditions, both the composite and neat adhesive have similar behavior. On the other hand, in wet conditions, the composites are significantly soft and weak compared to the neat adhesives. The behavior in the wet condition is found to be affected by the hydrophilicity of both the adhesive and collagen. Since the adhesive-collagen composites area part of the complex construct that forms the adhesive-dentin interface, their presence will affect the overall performance of the restoration. We find that Kelvin-Voigt model with at least 4-elements is required to fit the creep compliance data, indicating that the adhesive-collagen composites are complex polymers with several characteristics time-scales whose mechanical behavior will be significantly affected by loading rates and frequencies. Such mechanical properties have not been investigated widely for these types of materials. The derived model provides an additional advantage that it can be exploited to extract other viscoelastic properties which are, generally, time consuming to obtain experimentally. The calibrated model is utilized to obtain stress relaxation function, frequency-dependent storage and loss modulus, and rate dependent elastic modulus. PMID:24753362

Complexity analysis of the turbulent environmental fluid flow time series

NASA Astrophysics Data System (ADS)

Mihailović, D. T.; Nikolić-Đorić, E.; Drešković, N.; Mimić, G.

2014-02-01

We have used the Kolmogorov complexities, sample and permutation entropies to quantify the randomness degree in river flow time series of two mountain rivers in Bosnia and Herzegovina, representing the turbulent environmental fluid, for the period 1926-1990. In particular, we have examined the monthly river flow time series from two rivers (the Miljacka and the Bosnia) in the mountain part of their flow and then calculated the Kolmogorov complexity (KL) based on the Lempel-Ziv Algorithm (LZA) (lower-KLL and upper-KLU), sample entropy (SE) and permutation entropy (PE) values for each time series. The results indicate that the KLL, KLU, SE and PE values in two rivers are close to each other regardless of the amplitude differences in their monthly flow rates. We have illustrated the changes in mountain river flow complexity by experiments using (i) the data set for the Bosnia River and (ii) anticipated human activities and projected climate changes. We have explored the sensitivity of considered measures in dependence on the length of time series. In addition, we have divided the period 1926-1990 into three subintervals: (a) 1926-1945, (b) 1946-1965, (c) 1966-1990, and calculated the KLL, KLU, SE, PE values for the various time series in these subintervals. It is found that during the period 1946-1965, there is a decrease in their complexities, and corresponding changes in the SE and PE, in comparison to the period 1926-1990. This complexity loss may be primarily attributed to (i) human interventions, after the Second World War, on these two rivers because of their use for water consumption and (ii) climate change in recent times.

Hyperpolarized 89Y NMR spectroscopic detection of yttrium ion and DOTA macrocyclic ligand complexation: pH dependence and Y-DOTA intermediates

NASA Astrophysics Data System (ADS)

Ferguson, Sarah; Kiswandhi, Andhika; Niedbalski, Peter; Parish, Christopher; Kovacs, Zoltan; Lumata, Lloyd

Dissolution dynamic nuclear polarization (DNP) is a rapidly emerging physics technique used to enhance the signal strength in nuclear magnetic resonance (NMR) and imaging (MRI) experiments for nuclear spins such as yttrium-89 by >10,000-fold. One of the most common and stable MRI contrast agents used in the clinic is Gd-DOTA. In this work, we have investigated the binding of the yttrium and DOTA ligand as a model for complexation of Gd ion and DOTA ligand. The macrocyclic ligand DOTA is special because its complexation with lanthanide ions such as Gd3+ or Y3+ is highly pH dependent. Using this physics technology, we have tracked the complexation kinetics of hyperpolarized Y-triflate and DOTA ligand in real-time and detected the Y-DOTA intermediates. Different kinds of buffers were used (lactate, acetate, citrate, oxalate) and the pseudo-first order complexation kinetic calculations will be discussed. The authors would like to acknowledge the support by US Dept of Defense Award No. W81XWH-14-1-0048 and Robert A. Welch Foundation Grant No. AT-1877.

Effects of task and age on the magnitude and structure of force fluctuations: insights into underlying neuro-behavioral processes.

PubMed

Vieluf, Solveig; Temprado, Jean-Jacques; Berton, Eric; Jirsa, Viktor K; Sleimen-Malkoun, Rita

2015-03-13

The present study aimed at characterizing the effects of increasing (relative) force level and aging on isometric force control. To achieve this objective and to infer changes in the underlying control mechanisms, measures of information transmission, as well as magnitude and time-frequency structure of behavioral variability were applied to force-time-series. Older adults were found to be weaker, more variable, and less efficient than young participants. As a function of force level, efficiency followed an inverted-U shape in both groups, suggesting a similar organization of the force control system. The time-frequency structure of force output fluctuations was only significantly affected by task conditions. Specifically, a narrower spectral distribution with more long-range correlations and an inverted-U pattern of complexity changes were observed with increasing force level. Although not significant older participants displayed on average a less complex behavior for low and intermediate force levels. The changes in force signal's regularity presented a strong dependence on time-scales, which significantly interacted with age and condition. An inverted-U profile was only observed for the time-scale relevant to the sensorimotor control process. However, in both groups the peak was not aligned with the optimum of efficiency. Our results support the view that behavioral variability, in terms of magnitude and structure, has a functional meaning and affords non-invasive markers of the adaptations of the sensorimotor control system to various constraints. The measures of efficiency and variability ought to be considered as complementary since they convey specific information on the organization of control processes. The reported weak age effect on variability and complexity measures suggests that the behavioral expression of the loss of complexity hypothesis is not as straightforward as conventionally admitted. However, group differences did not completely vanish, which suggests that age differences can be more or less apparent depending on task properties and whether difficulty is scaled in relative or absolute terms.

The dependence of crowding on flanker complexity and target-flanker similarity

PubMed Central

Bernard, Jean-Baptiste; Chung, Susana T.L.

2013-01-01

We examined the effects of the spatial complexity of flankers and target-flanker similarity on the performance of identifying crowded letters. On each trial, observers identified the middle character of random strings of three characters (“trigrams”) briefly presented at 10° below fixation. We tested the 26 lowercase letters of the Times-Roman and Courier fonts, a set of 79 characters (letters and non-letters) of the Times-Roman font, and the uppercase letters of two highly complex ornamental fonts, Edwardian and Aristocrat. Spatial complexity of characters was quantified by the length of the morphological skeleton of each character, and target-flanker similarity was defined based on a psychometric similarity matrix. Our results showed that (1) letter identification error rate increases with flanker complexity up to a certain value, beyond which error rate becomes independent of flanker complexity; (2) the increase of error rate is slower for high-complexity target letters; (3) error rate increases with target-flanker similarity; and (4) mislocation error rate increases with target-flanker similarity. These findings, combined with the current understanding of the faulty feature integration account of crowding, provide some constraints of how the feature integration process could cause perceptual errors. PMID:21730225

Three-factor models versus time series models: quantifying time-dependencies of interactions between stimuli in cell biology and psychobiology for short longitudinal data.

PubMed

Frank, Till D; Kiyatkin, Anatoly; Cheong, Alex; Kholodenko, Boris N

2017-06-01

Signal integration determines cell fate on the cellular level, affects cognitive processes and affective responses on the behavioural level, and is likely to be involved in psychoneurobiological processes underlying mood disorders. Interactions between stimuli may subjected to time effects. Time-dependencies of interactions between stimuli typically lead to complex cell responses and complex responses on the behavioural level. We show that both three-factor models and time series models can be used to uncover such time-dependencies. However, we argue that for short longitudinal data the three factor modelling approach is more suitable. In order to illustrate both approaches, we re-analysed previously published short longitudinal data sets. We found that in human embryonic kidney 293 cells cells the interaction effect in the regulation of extracellular signal-regulated kinase (ERK) 1 signalling activation by insulin and epidermal growth factor is subjected to a time effect and dramatically decays at peak values of ERK activation. In contrast, we found that the interaction effect induced by hypoxia and tumour necrosis factor-alpha for the transcriptional activity of the human cyclo-oxygenase-2 promoter in HEK293 cells is time invariant at least in the first 12-h time window after stimulation. Furthermore, we applied the three-factor model to previously reported animal studies. In these studies, memory storage was found to be subjected to an interaction effect of the beta-adrenoceptor agonist clenbuterol and certain antagonists acting on the alpha-1-adrenoceptor / glucocorticoid-receptor system. Our model-based analysis suggests that only if the antagonist drug is administer in a critical time window, then the interaction effect is relevant. © The authors 2016. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

Describing the complexity of systems: multivariable "set complexity" and the information basis of systems biology.

PubMed

Galas, David J; Sakhanenko, Nikita A; Skupin, Alexander; Ignac, Tomasz

2014-02-01

Context dependence is central to the description of complexity. Keying on the pairwise definition of "set complexity," we use an information theory approach to formulate general measures of systems complexity. We examine the properties of multivariable dependency starting with the concept of interaction information. We then present a new measure for unbiased detection of multivariable dependency, "differential interaction information." This quantity for two variables reduces to the pairwise "set complexity" previously proposed as a context-dependent measure of information in biological systems. We generalize it here to an arbitrary number of variables. Critical limiting properties of the "differential interaction information" are key to the generalization. This measure extends previous ideas about biological information and provides a more sophisticated basis for the study of complexity. The properties of "differential interaction information" also suggest new approaches to data analysis. Given a data set of system measurements, differential interaction information can provide a measure of collective dependence, which can be represented in hypergraphs describing complex system interaction patterns. We investigate this kind of analysis using simulated data sets. The conjoining of a generalized set complexity measure, multivariable dependency analysis, and hypergraphs is our central result. While our focus is on complex biological systems, our results are applicable to any complex system.

Mitochondrial respiratory complex I probed by delayed luminescence spectroscopy

NASA Astrophysics Data System (ADS)

Baran, Irina; Ionescu, Diana; Privitera, Simona; Scordino, Agata; Mocanu, Maria Magdalena; Musumeci, Francesco; Grasso, Rosaria; Gulino, Marisa; Iftime, Adrian; Tofolean, Ioana Teodora; Garaiman, Alexandru; Goicea, Alexandru; Irimia, Ruxandra; Dimancea, Alexandru; Ganea, Constanta

2013-12-01

The role of mitochondrial complex I in ultraweak photon-induced delayed photon emission [delayed luminescence (DL)] of human leukemia Jurkat T cells was probed by using complex I targeting agents like rotenone, menadione, and quercetin. Rotenone, a complex I-specific inhibitor, dose-dependently increased the mitochondrial level of reduced nicotinamide adenine dinucleotide (NADH), decreased clonogenic survival, and induced apoptosis. A strong correlation was found between the mitochondrial levels of NADH and oxidized flavin mononucleotide (FMNox) in rotenone-, menadione- and quercetin-treated cells. Rotenone enhanced DL dose-dependently, whereas quercetin and menadione inhibited DL as well as NADH or FMNox. Collectively, the data suggest that DL of Jurkat cells originates mainly from mitochondrial complex I, which functions predominantly as a dimer and less frequently as a tetramer. In individual monomers, both pairs of pyridine nucleotide (NADH/reduced nicotinamide adenine dinucleotide phosphate) sites and flavin (FMN-a/FMN-b) sites appear to bind cooperatively their specific ligands. Enhancement of delayed red-light emission by rotenone suggests that the mean time for one-electron reduction of ubiquinone or FMN-a by the terminal Fe/S center (N2) is 20 or 284 μs, respectively. All these findings suggest that DL spectroscopy could be used as a reliable, sensitive, and robust technique to probe electron flow within complex I in situ.

Artificial Intelligence vs. Statistical Modeling and Optimization of Continuous Bead Milling Process for Bacterial Cell Lysis.

PubMed

Haque, Shafiul; Khan, Saif; Wahid, Mohd; Dar, Sajad A; Soni, Nipunjot; Mandal, Raju K; Singh, Vineeta; Tiwari, Dileep; Lohani, Mohtashim; Areeshi, Mohammed Y; Govender, Thavendran; Kruger, Hendrik G; Jawed, Arshad

2016-01-01

For a commercially viable recombinant intracellular protein production process, efficient cell lysis and protein release is a major bottleneck. The recovery of recombinant protein, cholesterol oxidase (COD) was studied in a continuous bead milling process. A full factorial response surface methodology (RSM) design was employed and compared to artificial neural networks coupled with genetic algorithm (ANN-GA). Significant process variables, cell slurry feed rate (A), bead load (B), cell load (C), and run time (D), were investigated and optimized for maximizing COD recovery. RSM predicted an optimum of feed rate of 310.73 mL/h, bead loading of 79.9% (v/v), cell loading OD 600 nm of 74, and run time of 29.9 min with a recovery of ~3.2 g/L. ANN-GA predicted a maximum COD recovery of ~3.5 g/L at an optimum feed rate (mL/h): 258.08, bead loading (%, v/v): 80%, cell loading (OD 600 nm ): 73.99, and run time of 32 min. An overall 3.7-fold increase in productivity is obtained when compared to a batch process. Optimization and comparison of statistical vs. artificial intelligence techniques in continuous bead milling process has been attempted for the very first time in our study. We were able to successfully represent the complex non-linear multivariable dependence of enzyme recovery on bead milling parameters. The quadratic second order response functions are not flexible enough to represent such complex non-linear dependence. ANN being a summation function of multiple layers are capable to represent complex non-linear dependence of variables in this case; enzyme recovery as a function of bead milling parameters. Since GA can even optimize discontinuous functions present study cites a perfect example of using machine learning (ANN) in combination with evolutionary optimization (GA) for representing undefined biological functions which is the case for common industrial processes involving biological moieties.

Artificial Intelligence vs. Statistical Modeling and Optimization of Continuous Bead Milling Process for Bacterial Cell Lysis

PubMed Central

Haque, Shafiul; Khan, Saif; Wahid, Mohd; Dar, Sajad A.; Soni, Nipunjot; Mandal, Raju K.; Singh, Vineeta; Tiwari, Dileep; Lohani, Mohtashim; Areeshi, Mohammed Y.; Govender, Thavendran; Kruger, Hendrik G.; Jawed, Arshad

2016-01-01

For a commercially viable recombinant intracellular protein production process, efficient cell lysis and protein release is a major bottleneck. The recovery of recombinant protein, cholesterol oxidase (COD) was studied in a continuous bead milling process. A full factorial response surface methodology (RSM) design was employed and compared to artificial neural networks coupled with genetic algorithm (ANN-GA). Significant process variables, cell slurry feed rate (A), bead load (B), cell load (C), and run time (D), were investigated and optimized for maximizing COD recovery. RSM predicted an optimum of feed rate of 310.73 mL/h, bead loading of 79.9% (v/v), cell loading OD600 nm of 74, and run time of 29.9 min with a recovery of ~3.2 g/L. ANN-GA predicted a maximum COD recovery of ~3.5 g/L at an optimum feed rate (mL/h): 258.08, bead loading (%, v/v): 80%, cell loading (OD600 nm): 73.99, and run time of 32 min. An overall 3.7-fold increase in productivity is obtained when compared to a batch process. Optimization and comparison of statistical vs. artificial intelligence techniques in continuous bead milling process has been attempted for the very first time in our study. We were able to successfully represent the complex non-linear multivariable dependence of enzyme recovery on bead milling parameters. The quadratic second order response functions are not flexible enough to represent such complex non-linear dependence. ANN being a summation function of multiple layers are capable to represent complex non-linear dependence of variables in this case; enzyme recovery as a function of bead milling parameters. Since GA can even optimize discontinuous functions present study cites a perfect example of using machine learning (ANN) in combination with evolutionary optimization (GA) for representing undefined biological functions which is the case for common industrial processes involving biological moieties. PMID:27920762

General linear methods and friends: Toward efficient solutions of multiphysics problems

NASA Astrophysics Data System (ADS)

Sandu, Adrian

2017-07-01

Time dependent multiphysics partial differential equations are of great practical importance as they model diverse phenomena that appear in mechanical and chemical engineering, aeronautics, astrophysics, meteorology and oceanography, financial modeling, environmental sciences, etc. There is no single best time discretization for the complex multiphysics systems of practical interest. We discuss "multimethod" approaches that combine different time steps and discretizations using the rigourous frameworks provided by Partitioned General Linear Methods and Generalize-structure Additive Runge Kutta Methods..

Pharmacological Evaluation of Naproxen Metal Complexes on Antinociceptive, Anxiolytic, CNS Depressant, and Hypoglycemic Properties

PubMed Central

Das, Narhari; Abdur Rahman, S. M.

2016-01-01

Purpose. The present study was designed to investigate the antinociceptive, anxiolytic, CNS depressant, and hypoglycemic effects of the naproxen metal complexes. Methods. The antinociceptive activity was evaluated by acetic acid-induced writhing method and radiant heat tail-flick method while anxiolytic activity was evaluated by elevated plus maze model. The CNS depressant activity of naproxen metal complexes was assessed using phenobarbitone-induced sleeping time test and the hypoglycemic test was performed using oral glucose tolerance test. Results. Metal complexes significantly (P < 0.001) reduced the number of abdominal muscle contractions induced by 0.7% acetic acid solution in a dose dependent manner. At the dose of 25 mg/kg body weight p.o. copper, cobalt, and zinc complexes exhibited higher antinociceptive activity having 59.15%, 60.56%, and 57.75% of writhing inhibition, respectively, than the parent ligand naproxen (54.93%). In tail-flick test, at both doses of 25 and 50 mg/kg, the copper, cobalt, silver, and zinc complexes showed higher antinociceptive activity after 90 minutes than the parent drug naproxen. In elevated plus maze (EPM) model the cobalt and zinc complexes of naproxen showed significant anxiolytic effects in dose dependent manner, while the copper, cobalt, and zinc complexes showed significant CNS depressant and hypoglycemic activity. Conclusion. The present study demonstrated that copper, cobalt, and zinc complexes possess higher antinociceptive, anxiolytic, CNS depressant, and hypoglycemic properties than the parent ligand. PMID:27478435

Insensitivity of synchronization to network structure in chaotic pendulum systems with time-delay coupling.

PubMed

Yao, Chenggui; Zhan, Meng; Shuai, Jianwei; Ma, Jun; Kurths, Jürgen

2017-12-01

It has been generally believed that both time delay and network structure could play a crucial role in determining collective dynamical behaviors in complex systems. In this work, we study the influence of coupling strength, time delay, and network topology on synchronization behavior in delay-coupled networks of chaotic pendulums. Interestingly, we find that the threshold value of the coupling strength for complete synchronization in such networks strongly depends on the time delay in the coupling, but appears to be insensitive to the network structure. This lack of sensitivity was numerically tested in several typical regular networks, such as different locally and globally coupled ones as well as in several complex networks, such as small-world and scale-free networks. Furthermore, we find that the emergence of a synchronous periodic state induced by time delay is of key importance for the complete synchronization.

A Comparison of Group-Oriented Contingencies for Addition Fluency

ERIC Educational Resources Information Center

Gross, Thomas J.; Duhon, Gary J.; Shutte, Greg; Rowland, Julie E.

2016-01-01

Math fact fluency is critical for understanding complex mathematics. Explicit timing interventions have shown promise for improving math fluency, and they may benefit from being paired with group-oriented contingencies. Further, investigations of independent and dependent group-oriented contingencies would help to identify their relative…

Absolute, Extreme-Ultraviolet Solar Spectral Irradiance Monitor (AESSIM)

DTIC Science & Technology

1994-04-01

molecular constituents [Meier 1991]. This radiation is the principal source of energy for producing and maintaining the complex, time-dependent, thermal...158.4 nm emisions for interstellar wind studies. After -2005, there is unlikely to be sufficient power to provide the requisite heating of the scan

Does formal complexity reflect cognitive complexity? Investigating aspects of the Chomsky Hierarchy in an artificial language learning study.

PubMed

Öttl, Birgit; Jäger, Gerhard; Kaup, Barbara

2015-01-01

This study investigated whether formal complexity, as described by the Chomsky Hierarchy, corresponds to cognitive complexity during language learning. According to the Chomsky Hierarchy, nested dependencies (context-free) are less complex than cross-serial dependencies (mildly context-sensitive). In two artificial grammar learning (AGL) experiments participants were presented with a language containing either nested or cross-serial dependencies. A learning effect for both types of dependencies could be observed, but no difference between dependency types emerged. These behavioral findings do not seem to reflect complexity differences as described in the Chomsky Hierarchy. This study extends previous findings in demonstrating learning effects for nested and cross-serial dependencies with more natural stimulus materials in a classical AGL paradigm after only one hour of exposure. The current findings can be taken as a starting point for further exploring the degree to which the Chomsky Hierarchy reflects cognitive processes.

Does Formal Complexity Reflect Cognitive Complexity? Investigating Aspects of the Chomsky Hierarchy in an Artificial Language Learning Study

PubMed Central

Öttl, Birgit; Jäger, Gerhard; Kaup, Barbara

2015-01-01

This study investigated whether formal complexity, as described by the Chomsky Hierarchy, corresponds to cognitive complexity during language learning. According to the Chomsky Hierarchy, nested dependencies (context-free) are less complex than cross-serial dependencies (mildly context-sensitive). In two artificial grammar learning (AGL) experiments participants were presented with a language containing either nested or cross-serial dependencies. A learning effect for both types of dependencies could be observed, but no difference between dependency types emerged. These behavioral findings do not seem to reflect complexity differences as described in the Chomsky Hierarchy. This study extends previous findings in demonstrating learning effects for nested and cross-serial dependencies with more natural stimulus materials in a classical AGL paradigm after only one hour of exposure. The current findings can be taken as a starting point for further exploring the degree to which the Chomsky Hierarchy reflects cognitive processes. PMID:25885790

Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport.

PubMed

Xie, Hang; Kwok, Yanho; Jiang, Feng; Zheng, Xiao; Chen, GuanHua

2014-10-28

Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann equation of one-electron density matrix. The resulting method is applicable for both tight-binding and first-principles models and is used to simulate the transient currents through graphene nanoribbons and a benzene molecule sandwiched between two carbon-atom chains.

Developments in deep brain stimulation using time dependent magnetic fields

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

Crowther, L.J.; Nlebedim, I.C.; Jiles, D.C.

2012-03-07

The effect of head model complexity upon the strength of field in different brain regions for transcranial magnetic stimulation (TMS) has been investigated. Experimental measurements were used to verify the validity of magnetic field calculations and induced electric field calculations for three 3D human head models of varying complexity. Results show the inability for simplified head models to accurately determine the site of high fields that lead to neuronal stimulation and highlight the necessity for realistic head modeling for TMS applications.

Developments in deep brain stimulation using time dependent magnetic fields

NASA Astrophysics Data System (ADS)

Crowther, L. J.; Nlebedim, I. C.; Jiles, D. C.

2012-04-01

The effect of head model complexity upon the strength of field in different brain regions for transcranial magnetic stimulation (TMS) has been investigated. Experimental measurements were used to verify the validity of magnetic field calculations and induced electric field calculations for three 3D human head models of varying complexity. Results show the inability for simplified head models to accurately determine the site of high fields that lead to neuronal stimulation and highlight the necessity for realistic head modeling for TMS applications.

Unusual Circularly Polarized and Aggregation-Induced Near-Infrared Phosphorescence of Helical Platinum(II) Complexes with Tetradentate Salen Ligands.

PubMed

Song, Jintong; Wang, Man; Zhou, Xiangge; Xiang, Haifeng

2018-05-17

A series of chiral and helical Pt II -Salen complexes with 1,1'-binaphthyl linkers were synthesized and characterized. Owing to the restriction of intramolecular motions of central 1,1'-binaphthyls, the complexes exhibit unusual near-infrared aggregation-induced phosphorescence (AIP). The (R)/(S) enantiopure complexes were characterized by X-ray diffraction, circular dichroism spectra, time-dependent density functional theory calculations, and circularly polarized luminescence (CPL). The present work explores the use of tetradentate ligands that can be easily prepared from commercially available enantiopure compounds, and the subsequent preparation of stable CPL-active square planar Pt II complexes with AIP effect that may have interest in many applications. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Time-dependent changes in extra-domain A-fibronectin concentration and relative amounts of fibronectin-fibrin complexes in plasma of patients with peripheral arterial disease after endovascular revascularisation.

PubMed

Pupek, Małgorzata; Krzyżanowska-Gołąb, Dorota; Kotschy, Daniel; Witkiewicz, Wojciech; Kwiatkowska, Wiesława; Kotschy, Maria; Kątnik-Prastowska, Iwona

2018-03-13

Fibronectin (FN) may be involved in time- and stage-dependent and inter-related controlled processes of inflammation, coagulation, and wound healing accompanying peripheral arterial disease (PAD). In the present study, FN and FN-containing extra-domain A (EDA-FN), macromolecular FN-fibrin complexes, and FN monomer were analysed in the plasma of 142 PAD patients, including 37 patients with restenosis, for 37 months after revascularisation. FN concentration increased significantly in the plasma of PAD patients within 7 to 12 months after revascularisation, whereas the high concentration of EDA-FN was maintained up to 24 months, significantly higher in the group 7 to 12 months after revascularisation with recurrence of stenosis and lower in the PAD groups 1 to 3 months and 4 to 6 months after revascularisation with comorbid diabetes and ulceration, respectively. The relative amounts of FN-fibrin complexes up to 1600 kDa and FN monomer were significantly higher, within intervals of 4 to 24 months and 4 to 6 months after revascularisation, respectively. Moreover, the relative amounts of 750 to 1600 kDa FN-fibrin complexes within 13 to 24 months after revascularisation were higher in comparison with those in the group without restenosis. In conclusion, high levels of EDA-FN and FN-fibrin complexes could have potential diagnostic value in the management of PAD patients after revascularisation, predicting restenosis risk. © 2018 Medicalhelplines.com Inc and John Wiley & Sons Ltd.

Healthcare tariffs for specialist inpatient neurorehabilitation services: rationale and development of a UK casemix and costing methodology.

PubMed

Turner-Stokes, Lynne; Sutch, Stephen; Dredge, Robert

2012-03-01

To describe the rationale and development of a casemix model and costing methodology for tariff development for specialist neurorehabilitation services in the UK. Patients with complex needs incur higher treatment costs. Fair payment should be weighted in proportion to costs of providing treatment, and should allow for variation over time CASEMIX MODEL AND BAND-WEIGHTING: Case complexity is measured by the Rehabilitation Complexity Scale (RCS). Cases are divided into five bands of complexity, based on the total RCS score. The principal determinant of costs in rehabilitation is staff time. Total staff hours/week (estimated from the Northwick Park Nursing and Therapy Dependency Scales) are analysed within each complexity band, through cross-sectional analysis of parallel ratings. A 'band-weighting' factor is derived from the relative proportions of staff time within each of the five bands. Total unit treatment costs are obtained from retrospective analysis of provider hospitals' budget and accounting statements. Mean bed-day costs (total unit cost/occupied bed days) are divided broadly into 'variable' and 'non-variable' components. In the weighted costing model, the band-weighting factor is applied to the variable portion of the bed-day cost to derive a banded cost, and thence a set of cost-multipliers. Preliminary data from one unit are presented to illustrate how this weighted costing model will be applied to derive a multilevel banded payment model, based on serial complexity ratings, to allow for change over time.

Effect of Methamphetamine Dependence on Heart Rate Variability

PubMed Central

Henry, Brook L.; Minassian, Arpi; Perry, William

2010-01-01

Background Methamphetamine (METH) is an increasing popular and highly addictive stimulant associated with autonomic nervous system (ANS) dysfunction, cardiovascular pathology, and neurotoxicity. Heart rate variability (HRV) has been used to assess autonomic function and predict mortality in cardiac disorders and drug intoxication, but has not been characterized in METH use. We recorded HRV in a sample of currently abstinent individuals with a history of METH dependence compared to age- and gender-matched drug-free comparison subjects. Method HRV was assessed using time domain, frequency domain, and nonlinear entropic analyses in 17 previously METH-dependent and 21 drug-free comparison individuals during a 5 minute rest period. Results The METH-dependent group demonstrated significant reduction in HRV, reduced parasympathetic activity, and diminished heartbeat complexity relative to comparison participants. More recent METH use was associated with increased sympathetic tone. Conclusion Chronic METH exposure may be associated with decreased HRV, impaired vagal function, and reduction in heart rate complexity as assessed by multiple methods of analysis. We discuss and review evidence that impaired HRV may be related to the cardiotoxic or neurotoxic effects of prolonged METH use. PMID:21182570

Small-world bias of correlation networks: From brain to climate

NASA Astrophysics Data System (ADS)

Hlinka, Jaroslav; Hartman, David; Jajcay, Nikola; Tomeček, David; Tintěra, Jaroslav; Paluš, Milan

2017-03-01

Complex systems are commonly characterized by the properties of their graph representation. Dynamical complex systems are then typically represented by a graph of temporal dependencies between time series of state variables of their subunits. It has been shown recently that graphs constructed in this way tend to have relatively clustered structure, potentially leading to spurious detection of small-world properties even in the case of systems with no or randomly distributed true interactions. However, the strength of this bias depends heavily on a range of parameters and its relevance for real-world data has not yet been established. In this work, we assess the relevance of the bias using two examples of multivariate time series recorded in natural complex systems. The first is the time series of local brain activity as measured by functional magnetic resonance imaging in resting healthy human subjects, and the second is the time series of average monthly surface air temperature coming from a large reanalysis of climatological data over the period 1948-2012. In both cases, the clustering in the thresholded correlation graph is substantially higher compared with a realization of a density-matched random graph, while the shortest paths are relatively short, showing thus distinguishing features of small-world structure. However, comparable or even stronger small-world properties were reproduced in correlation graphs of model processes with randomly scrambled interconnections. This suggests that the small-world properties of the correlation matrices of these real-world systems indeed do not reflect genuinely the properties of the underlying interaction structure, but rather result from the inherent properties of correlation matrix.

Small-world bias of correlation networks: From brain to climate.

PubMed

Hlinka, Jaroslav; Hartman, David; Jajcay, Nikola; Tomeček, David; Tintěra, Jaroslav; Paluš, Milan

2017-03-01

Complex systems are commonly characterized by the properties of their graph representation. Dynamical complex systems are then typically represented by a graph of temporal dependencies between time series of state variables of their subunits. It has been shown recently that graphs constructed in this way tend to have relatively clustered structure, potentially leading to spurious detection of small-world properties even in the case of systems with no or randomly distributed true interactions. However, the strength of this bias depends heavily on a range of parameters and its relevance for real-world data has not yet been established. In this work, we assess the relevance of the bias using two examples of multivariate time series recorded in natural complex systems. The first is the time series of local brain activity as measured by functional magnetic resonance imaging in resting healthy human subjects, and the second is the time series of average monthly surface air temperature coming from a large reanalysis of climatological data over the period 1948-2012. In both cases, the clustering in the thresholded correlation graph is substantially higher compared with a realization of a density-matched random graph, while the shortest paths are relatively short, showing thus distinguishing features of small-world structure. However, comparable or even stronger small-world properties were reproduced in correlation graphs of model processes with randomly scrambled interconnections. This suggests that the small-world properties of the correlation matrices of these real-world systems indeed do not reflect genuinely the properties of the underlying interaction structure, but rather result from the inherent properties of correlation matrix.

Reliability, resilience and vulnerability criteria for the evaluation of time-dependent health risks: A hypothetical case study of wellhead protection

NASA Astrophysics Data System (ADS)

Rodak, C. M.; Silliman, S. E.; Bolster, D.

2012-12-01

A hypothetical case study of groundwater contaminant protection was carried out using time-dependent health risk calculations. The case study focuses on a hypothetical zoning project for parcels of land around a well field in northern Indiana, where the control of cancer risk relative to a mandated cancer risk threshold is of concern in the management strategy. Within our analysis, we include both uncertainty in the subsurface transport and variability in population behavior in the calculation of time-dependent health risks. From these results we introduce risk maps, a visual representation of the probability of an unacceptable health risk as a function of population behavior and the time at which exposure to the contaminant begins. We also evaluate the time-dependent risks with three criteria from water resource literature: reliability, resilience, and vulnerability (RRV). With respect to health risk from a groundwater well, the three criteria determine: the probability that a well produces safe water (reliability), the probability that a contaminated well returns to an uncontaminated state within a specified time interval (resilience), and the overall severity in terms of health impact of the contamination at a well head (vulnerability). The results demonstrate that the distributions of RRV values for each parcel of land are linked to the time-dependent concentration profile of the contaminant at the well, and the toxicological characteristics of the contaminant. The proposed time-dependent risk calculation expands on current techniques to include a continuous exposure start time, capable of reproducing the maximum risk while providing information on the severity and duration of health risks. Overall this study suggests that, especially in light of the inherent complexity of health-groundwater systems, RRV are viable criteria for relatively simple and effective evaluation of time-dependent health risk. It is argued that the RRV approach, as applied to consideration of potential health impact, allows for more informed, health-based decisions regarding zoning for wellhead protection.

Single-particle fusion of influenza viruses reveals complex interactions with target membranes

NASA Astrophysics Data System (ADS)

van der Borg, Guus; Braddock, Scarlett; Blijleven, Jelle S.; van Oijen, Antoine M.; Roos, Wouter H.

2018-05-01

The first step in infection of influenza A virus is contact with the host cell membrane, with which it later fuses. The composition of the target bilayer exerts a complex influence on both fusion efficiency and time. Here, an in vitro, single-particle approach is used to study this effect. Using total internal reflection fluorescence (TIRF) microscopy and a microfluidic flow cell, the hemifusion of single virions is visualized. Hemifusion efficiency and kinetics are studied while altering target bilayer cholesterol content and sialic-acid donor. Cholesterol ratios tested were 0%, 10%, 20%, and 40%. Sialic-acid donors GD1a and GYPA were used. Both cholesterol ratio and sialic-acid donors proved to have a significant effect on hemifusion efficiency. Furthermore, comparison between GD1a and GYPA conditions shows that the cholesterol dependence of the hemifusion time is severely affected by the sialic-acid donor. Only GD1a shows a clear increasing trend in hemifusion efficiency and time with increasing cholesterol concentration of the target bilayer with maximum rates for GD1A and 40% cholesterol. Overall our results show that sialic acid donor and target bilayer composition should be carefully chosen, depending on the desired hemifusion time and efficiency in the experiment.

Manipulating Nonlinear Emission and Cooperative Effect of CdSe/ZnS Quantum Dots by Coupling to a Silver Nanorod Complex Cavity

PubMed Central

Nan, Fan; Cheng, Zi-Qiang; Wang, Ya-Lan; Zhang, Qing; Zhou, Li; Yang, Zhong-Jian; Zhong, Yu-Ting; Liang, Shan; Xiong, Qihua; Wang, Qu-Quan

2014-01-01

Colloidal semiconductor quantum dots have three-dimensional confined excitons with large optical oscillator strength and gain. The surface plasmons of metallic nanostructures offer an efficient tool to enhance exciton-exciton coupling and excitation energy transfer at appropriate geometric arrangement. Here, we report plasmon-mediated cooperative emissions of approximately one monolayer of ensemble CdSe/ZnS quantum dots coupled with silver nanorod complex cavities at room temperature. Power-dependent spectral shifting, narrowing, modulation, and amplification are demonstrated by adjusting longitudinal surface plasmon resonance of silver nanorods, reflectivity and phase shift of silver nanostructured film, and mode spacing of the complex cavity. The underlying physical mechanism of the nonlinear excitation energy transfer and nonlinear emissions are further investigated and discussed by using time-resolved photoluminescence and finite-difference time-domain numerical simulations. Our results suggest effective strategies to design active plasmonic complex cavities for cooperative emission nanodevices based on semiconductor quantum dots. PMID:24787617

Approximation algorithms for planning and control

NASA Technical Reports Server (NTRS)

Boddy, Mark; Dean, Thomas

1989-01-01

A control system operating in a complex environment will encounter a variety of different situations, with varying amounts of time available to respond to critical events. Ideally, such a control system will do the best possible with the time available. In other words, its responses should approximate those that would result from having unlimited time for computation, where the degree of the approximation depends on the amount of time it actually has. There exist approximation algorithms for a wide variety of problems. Unfortunately, the solution to any reasonably complex control problem will require solving several computationally intensive problems. Algorithms for successive approximation are a subclass of the class of anytime algorithms, algorithms that return answers for any amount of computation time, where the answers improve as more time is allotted. An architecture is described for allocating computation time to a set of anytime algorithms, based on expectations regarding the value of the answers they return. The architecture described is quite general, producing optimal schedules for a set of algorithms under widely varying conditions.

Numerical solutions to the time-dependent Bloch equations revisited.

PubMed

Murase, Kenya; Tanki, Nobuyoshi

2011-01-01

The purpose of this study was to demonstrate a simple and fast method for solving the time-dependent Bloch equations. First, the time-dependent Bloch equations were reduced to a homogeneous linear differential equation, and then a simple equation was derived to solve it using a matrix operation. The validity of this method was investigated by comparing with the analytical solutions in the case of constant radiofrequency irradiation. There was a good agreement between them, indicating the validity of this method. As a further example, this method was applied to the time-dependent Bloch equations in the two-pool exchange model for chemical exchange saturation transfer (CEST) or amide proton transfer (APT) magnetic resonance imaging (MRI), and the Z-spectra and asymmetry spectra were calculated from their solutions. They were also calculated using the fourth/fifth-order Runge-Kutta-Fehlberg (RKF) method for comparison. There was also a good agreement between them, and this method was much faster than the RKF method. In conclusion, this method will be useful for analyzing the complex CEST or APT contrast mechanism and/or investigating the optimal conditions for CEST or APT MRI. Copyright © 2011 Elsevier Inc. All rights reserved.

Viscoelastic modeling of deformation and gravity changes induced by pressurized magmatic sources

NASA Astrophysics Data System (ADS)

Currenti, Gilda

2018-05-01

Gravity and height changes, which reflect magma accumulation in subsurface chambers, are evaluated using analytical and numerical models in order to investigate their relationships and temporal evolutions. The analysis focuses mainly on the exploration of the time-dependent response of gravity and height changes to the pressurization of ellipsoidal magmatic chambers in viscoelastic media. Firstly, the validation of the numerical Finite Element results is performed by comparison with analytical solutions, which are devised for a simple spherical source embedded in a homogeneous viscoelastic half-space medium. Then, the effect of several model parameters on time-dependent height and gravity changes is investigated thanks to the flexibility of the numerical method in handling complex configurations. Both homogeneous and viscoelastic shell models reveal significantly different amplitudes in the ratio between gravity and height changes depending on geometry factors and medium rheology. The results show that these factors also influence the relaxation characteristic times of the investigated geophysical changes. Overall, these temporal patterns are compatible with time-dependent height and gravity changes observed on Etna volcano during the 1994-1997 inflation period. By modeling the viscoelastic response of a pressurized prolate magmatic source, a general agreement between computed and observed geophysical variations is achieved.

Sensitivity based coupling strengths in complex engineering systems

NASA Technical Reports Server (NTRS)

Bloebaum, C. L.; Sobieszczanski-Sobieski, J.

1993-01-01

The iterative design scheme necessary for complex engineering systems is generally time consuming and difficult to implement. Although a decomposition approach results in a more tractable problem, the inherent couplings make establishing the interdependencies of the various subsystems difficult. Another difficulty lies in identifying the most efficient order of execution for the subsystem analyses. The paper describes an approach for determining the dependencies that could be suspended during the system analysis with minimal accuracy losses, thereby reducing the system complexity. A new multidisciplinary testbed is presented, involving the interaction of structures, aerodynamics, and performance disciplines. Results are presented to demonstrate the effectiveness of the system reduction scheme.

INTRODUCTION TO A COMBINED MULTIPLE LINEAR REGRESSION AND ARMA MODELING APPROACH FOR BEACH BACTERIA PREDICTION

EPA Science Inventory

Due to the complexity of the processes contributing to beach bacteria concentrations, many researchers rely on statistical modeling, among which multiple linear regression (MLR) modeling is most widely used. Despite its ease of use and interpretation, there may be time dependence...

Building a Shared Virtual Learning Culture: An International Classroom Partnership

ERIC Educational Resources Information Center

Starke-Meyerring, Doreen; Andrews, Deborah

2006-01-01

Business professionals increasingly use digital tools to collaborate across multiple cultures, locations, and time zones. Success in this complex environment depends on a shared culture that facilitates the making of knowledge and the best contributions of all team members. To prepare managers for such communication, the authors designed and…

Introduction: Second Language Development as a Dynamic Process

ERIC Educational Resources Information Center

De Bot, Kees

2008-01-01

In this contribution, some of the basic characteristics of complex adaptive systems, collectively labeled Dynamic Systems Theory (DST), are discussed. Such systems are self-organizing, dependent on initial conditions, sometimes chaotic, and they show emergent properties. The focus in DST is on development over time. Language is seen as a dynamic…

A Thin Lens Model for Charged-Particle RF Accelerating Gaps

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

Allen, Christopher K.

Presented is a thin-lens model for an RF accelerating gap that considers general axial fields without energy dependence or other a priori assumptions. Both the cosine and sine transit time factors (i.e., Fourier transforms) are required plus two additional functions; the Hilbert transforms the transit-time factors. The combination yields a complex-valued Hamiltonian rotating in the complex plane with synchronous phase. Using Hamiltonians the phase and energy gains are computed independently in the pre-gap and post-gap regions then aligned using the asymptotic values of wave number. Derivations of these results are outlined, examples are shown, and simulations with the model aremore » presented.« less

Time-domain Response of a Metal Detector to a Target Buried in Soil with Frequency-dependent Magnetic Susceptibility

DTIC Science & Technology

2016-07-06

The work reported in this paper is a part of on-going studies to clarify how and to what extent soil electromagnetic properties affect the...metallic sphere buried in a non-conducting soil half-space with frequency-dependent complex magnetic susceptibility. The sphere is chosen as a simple...prototype for the small metal parts in low-metal landmines, while soil with dispersive magnetic susceptibility is a good model for some soils that are

Improved Predictions of Drug-Drug Interactions Mediated by Time-Dependent Inhibition of CYP3A.

PubMed

Yadav, Jaydeep; Korzekwa, Ken; Nagar, Swati

2018-05-07

Time-dependent inactivation (TDI) of cytochrome P450s (CYPs) is a leading cause of clinical drug-drug interactions (DDIs). Current methods tend to overpredict DDIs. In this study, a numerical approach was used to model complex CYP3A TDI in human-liver microsomes. The inhibitors evaluated included troleandomycin (TAO), erythromycin (ERY), verapamil (VER), and diltiazem (DTZ) along with the primary metabolites N-demethyl erythromycin (NDE), norverapamil (NV), and N-desmethyl diltiazem (NDD). The complexities incorporated into the models included multiple-binding kinetics, quasi-irreversible inactivation, sequential metabolism, inhibitor depletion, and membrane partitioning. The resulting inactivation parameters were incorporated into static in vitro-in vivo correlation (IVIVC) models to predict clinical DDIs. For 77 clinically observed DDIs, with a hepatic-CYP3A-synthesis-rate constant of 0.000 146 min -1 , the average fold difference between the observed and predicted DDIs was 3.17 for the standard replot method and 1.45 for the numerical method. Similar results were obtained using a synthesis-rate constant of 0.000 32 min -1 . These results suggest that numerical methods can successfully model complex in vitro TDI kinetics and that the resulting DDI predictions are more accurate than those obtained with the standard replot approach.

Selective tissue factor/factor VIIa Inhibitor, ER-410660, and its prodrug, E5539, have anti-venous and anti-arterial thrombotic effects with a low risk of bleeding.

PubMed

Nagakura, Tadashi; Tabata, Kimiyo; Kira, Kazunobu; Hirota, Shinsuke; Clark, Richard; Matsuura, Fumiyoshi; Hiyoshi, Hironobu

2013-08-01

Many anticoagulant drugs target factors common to both the intrinsic and extrinsic coagulation pathways, which may lead to bleeding complications. Since the tissue factor (TF)/factor VIIa complex is associated with thrombosis onset and specifically activates the extrinsic coagulation pathway, compounds that inhibit this complex may provide therapeutic and/or prophylactic benefits with a decreased risk of bleeding. The in vitro enzyme profile and anticoagulation selectivity of the TF/VIIa complex inhibitor, ER-410660, and its prodrug E5539 were assessed using enzyme inhibitory and plasma clotting assays. In vivo effects of ER-410660 and E5539 were determined using a TF-induced, thrombin generation rhesus monkey model; a stasis-induced, venous thrombosis rat model; a photochemically induced, arterial thrombosis rat model; and a rat tail-cut bleeding model. ER-410660 selectively prolonged prothrombin time, but had a less potent anticoagulant effect on the intrinsic pathway. It also exhibited a dose-dependent inhibitory effect on thrombin generation caused by TF-injection in the rhesus monkey model. ER-410660 also reduced venous thrombus weights in the TF-administered, stasis-induced, venous thrombosis rat model and prolonged the occlusion time induced by arterial thrombus formation after vascular injury. The compound was capable of doubling the total bleeding time in the rat tail-cut model, albeit with a considerably higher dose compared to the effective dose in the venous and arterial thrombosis models. Moreover, E5539, an orally available ER-410660 prodrug, reduced the thrombin-anti-thrombin complex levels, induced by TF-injection, in a dose-dependent manner. Selective TF/VIIa inhibitors have potential as novel anticoagulants with a lower propensity for enhancing bleeding. Copyright © 2013 Elsevier Ltd. All rights reserved.

Finance issue brief: health care claims payment: prompt payment: year end report-2003.

PubMed

MacEachern, Lillian

2003-12-31

Since the mid 1990's state legislators and regulators have worked to resolve the complex issue of timely payment of health care claims. They have been challenged with bridging the communication gap between provider and payor and forced to address such base problems as what determines a correctly billed service. As time has progressed it is ever apparent that the completion of payment for services is dependent on many variables, not just simply timely processing of a claim.

Instability of a solidifying binary mixture

NASA Technical Reports Server (NTRS)

Antar, B. N.

1982-01-01

An analysis is performed on the stability of a solidifying binary mixture due to surface tension variation of the free liquid surface. The basic state solution is obtained numerically as a nonstationary function of time. Due to the time dependence of the basic state, the stability analysis is of the global type which utilizes a variational technique. Also due to the fact that the basic state is a complex function of both space and time, the stability analysis is performed through numerical means.

Loss of Tsc1 in vivo impairs hippocampal mGluR-LTD and increases excitatory synaptic function.

PubMed

Bateup, Helen S; Takasaki, Kevin T; Saulnier, Jessica L; Denefrio, Cassandra L; Sabatini, Bernardo L

2011-06-15

The autism spectrum disorder tuberous sclerosis complex (TSC) is caused by mutations in the Tsc1 or Tsc2 genes, whose protein products form a heterodimeric complex that negatively regulates mammalian target of rapamycin-dependent protein translation. Although several forms of synaptic plasticity, including metabotropic glutamate receptor (mGluR)-dependent long-term depression (LTD), depend on protein translation at the time of induction, it is unknown whether these forms of plasticity require signaling through the Tsc1/2 complex. To examine this possibility, we postnatally deleted Tsc1 in vivo in a subset of hippocampal CA1 neurons using viral delivery of Cre recombinase in mice. We found that hippocampal mGluR-LTD was abolished by loss of Tsc1, whereas a protein synthesis-independent form of NMDA receptor-dependent LTD was preserved. Additionally, AMPA and NMDA receptor-mediated EPSCs and miniature spontaneous EPSC frequency were enhanced in Tsc1 KO neurons. These changes in synaptic function occurred in the absence of alterations in spine density, morphology, or presynaptic release probability. Our findings indicate that signaling through Tsc1/2 is required for the expression of specific forms of hippocampal synaptic plasticity as well as the maintenance of normal excitatory synaptic strength. Furthermore, these data suggest that perturbations of synaptic signaling may contribute to the pathogenesis of TSC.

Reduze - Feynman integral reduction in C++

NASA Astrophysics Data System (ADS)

Studerus, C.

2010-07-01

Reduze is a computer program for reducing Feynman integrals to master integrals employing a Laporta algorithm. The program is written in C++ and uses classes provided by the GiNaC library to perform the simplifications of the algebraic prefactors in the system of equations. Reduze offers the possibility to run reductions in parallel. Program summaryProgram title:Reduze Catalogue identifier: AEGE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:: yes No. of lines in distributed program, including test data, etc.: 55 433 No. of bytes in distributed program, including test data, etc.: 554 866 Distribution format: tar.gz Programming language: C++ Computer: All Operating system: Unix/Linux Number of processors used: The number of processors is problem dependent. More than one possible but not arbitrary many. RAM: Depends on the complexity of the system. Classification: 4.4, 5 External routines: CLN ( http://www.ginac.de/CLN/), GiNaC ( http://www.ginac.de/) Nature of problem: Solving large systems of linear equations with Feynman integrals as unknowns and rational polynomials as prefactors. Solution method: Using a Gauss/Laporta algorithm to solve the system of equations. Restrictions: Limitations depend on the complexity of the system (number of equations, number of kinematic invariants). Running time: Depends on the complexity of the system.

Luminescent Dinuclear Ruthenium Terpyridine Complexes with a Bis-Phenylbenzimidazole Spacer.

PubMed

Mondal, Debiprasad; Biswas, Sourav; Paul, Animesh; Baitalik, Sujoy

2017-07-17

A conjugated bis-terpyridine bridging ligand, 2-(4-(2,6-di(pyridin-2-yl)pyridin-4-yl)phenyl)-6-(2-(4-(2,6-di(pyridin-2-yl)pyridin-4-yl)phenyl)-1H-benzo[d]imidazol-6-yl)-1H-benzo[d] imidazole (tpy-BPhBzimH 2 -tpy), was designed in this work by covalent coupling of 3,3'-diaminobenzidine and two 4'-(p-formylphenyl)-2,2':6',2″-terpyridine units to synthesize a new series of bimetallic Ru(II)-terpyridine light-harvesting complexes. Photophysical and electrochemical properties were modulated by the variation of the terminal ligands in the complexes. The new compounds were thoroughly characterized by 1 H NMR spectroscopy, high-resolution mass spectrometry, and elemental analysis. Absorption spectra of the complexes consist of very strong ligand-centered π-π* and n-π* transitions in the UV, metal-to-ligand, and intraligand charge transfer bands in the visible regions. Steady-state and time-resolved emission spectral measurements indicate that the complexes exhibit moderately intense luminescence at room temperature within the spectral domain of 653-687 nm having luminescence lifetimes in the range between 6.3 and 55.2 ns, depending upon terminal tridentate ligand and solvent. Variable-temperature luminescence measurements suggest substantial increase of the energy gap between luminescent 3 metal-to-ligand charge transfer state and nonluminescent 3 metal centered in the complexes compared to the parent [Ru(tpy) 2 ] 2+ . Each of the three bimetallic complexes exhibits only one reversible couple in the positive potential window with almost no detectable splitting corresponding to simultaneous oxidation of the two remote Ru centers. All the complexes possess a number of imidazole NH protons, which became sufficiently acidic upon metal ion coordination. By utilizing these NH protons, we thoroughly studied anion recognition properties of the complexes in pure organic as well as predominantly aqueous media through multiple optical channels and spectroscopic methods. Finally computation investigations employing density functional theory (DFT) and time-dependent DFT were done to examine the electronic structures of the complexes and accurate assignment of experimentally observed optical spectral bands.

Highly preorganized pyrazolate-bridged palladium(II) and nickel(II) complexes in bimetallic norbornene polymerization.

PubMed

Sachse, Anna; Demeshko, Serhiy; Dechert, Sebastian; Daebel, Venita; Lange, Adam; Meyer, Franc

2010-04-28

New derivatives of pyrazolate-based binucleating ligands HL with appended imine functions have been synthesized to provide a versatile set of ligand systems with different backbone substituents both at the pyrazole-C(4) and the imine-C (H, Me, Ph). These scaffolds have two adjacent coordination compartments akin to the alpha-diimine type. A series of binuclear palladium(II) complexes [LPd(2)Cl(3)] (1-4) and tetranuclear nickel(II) complexes [L(2)Ni(4)Br(6)(solvent)(4)] (5, 6) of the various ligands have been prepared and characterized, including X-ray structural analyses for two representative Pd and the two Ni complexes. Complexes 5 and 6 were found to contain an unusual central mu(4)-bromide. Mononuclear nickel(II) complexes [L(2)Ni] were detected as intermediates in the formation of the tetranuclear complexes and have been characterized by X-ray analyses in two cases (7, 8). The interconversion between 5' and 7 has been investigated by UV/Vis spectroscopy and ESI mass spectrometry, and magnetic coupling in the [L(2)Ni(4)Br(6)(solvent)(4)] complexes has been studied (SQUID). Trans-coupling via the central mu(4)-bromide is suggested to mediate significant antiferromagnetic interaction. The reactivity of such types of Pd and Ni complexes has been tested for the vinyl/addition polymerization of norbornene. In the presence of an excess of cocatalyst methylaluminoxane (MAO) the palladium complexes show high activity up to 5.9 x 10(6) g(PNB) mol(Pd)(-1) h(-1) at 20 degrees C, while activities of the nickel systems are much lower, but strongly solvent dependent. Detailed studies on the dependence of activity on polymerization conditions such as molar ratios of catalyst and cocatalyst, temperature, reaction time and solvent were carried out. All obtained polynorbornenes (PNB) were noncrystalline and insoluble, but have high glass transition temperatures (T(g)). Microstructures were analyzed by IR spectroscopy and solid state (CP/MAS) (13)C NMR, revealing distinct patterns for the PNB produced by Ni- or Pd-catalysts. Structure/activity correlations deduced for the complexes with different ligand systems suggest that activities and polymer microstructures depend rather on the metal type than on ligand intricacies.

Memory for past public events depends on retrieval frequency but not memory age in Alzheimer's disease.

PubMed

Müller, Stephan; Mychajliw, Christian; Hautzinger, Martin; Fallgatter, Andreas J; Saur, Ralf; Leyhe, Thomas

2014-01-01

Alzheimer's disease (AD) is characterized by retrograde memory deficits primarily caused by dysfunction of the hippocampal complex. Unresolved questions exist concerning the time course of hippocampal involvement in conscious recollection of declarative knowledge, as reports of temporal gradients of retrograde amnesia have been inconclusive. The aim of this study was to examine whether the extent and severity of retrograde amnesia is mediated by retrieval frequency or, in contrast, whether it depends on the age of the memory according to the assumptions of the main current theories of memory formation. We compared recall of past public events in patients with AD and healthy control (HC) individuals using the Historic Events Test (HET). The HET assesses knowledge about famous public events of the past 60 years divided into four time segments and consists of subjective memory rating, dating accuracy, and contextual memory tasks. Although memory for public events was impaired in AD patients, there was a strong effect of retrieval frequency across all time segments and both groups. As AD and HC groups derived similar benefits from greater retrieval frequency, cortical structures other than the hippocampal complex may mediate memory retrieval. These findings suggest that more frequently retrieved events and facts become more independent of the hippocampal complex and thus better protected against early damage of AD. This could explain why cognitive activity may delay the onset of memory decline in persons who develop AD.

Individual strategy ratings improve the control for task difficulty effects in arithmetic problem solving paradigms.

PubMed

Tschentscher, Nadja; Hauk, Olaf

2015-01-01

Mental arithmetic is a powerful paradigm to study problem solving using neuroimaging methods. However, the evaluation of task complexity varies significantly across neuroimaging studies. Most studies have parameterized task complexity by objective features such as the number size. Only a few studies used subjective rating procedures. In fMRI, we provided evidence that strategy self-reports control better for task complexity across arithmetic conditions than objective features (Tschentscher and Hauk, 2014). Here, we analyzed the relative predictive value of self-reported strategies and objective features for performance in addition and multiplication tasks, by using a paradigm designed for neuroimaging research. We found a superiority of strategy ratings as predictor of performance above objective features. In a Principal Component Analysis on reaction times, the first component explained over 90 percent of variance and factor loadings reflected percentages of self-reported strategies well. In multiple regression analyses on reaction times, self-reported strategies performed equally well or better than objective features, depending on the operation type. A Receiver Operating Characteristic (ROC) analysis confirmed this result. Reaction times classified task complexity better when defined by individual ratings. This suggests that participants' strategy ratings are reliable predictors of arithmetic complexity and should be taken into account in neuroimaging research.

Economic development and wage inequality: A complex system analysis

PubMed Central

Pugliese, Emanuele; Pietronero, Luciano

2017-01-01

Adapting methods from complex system analysis, this paper analyzes the features of the complex relationship between wage inequality and the development and industrialization of a country. Development is understood as a combination of a monetary index, GDP per capita, and a recently introduced measure of a country’s economic complexity: Fitness. Initially the paper looks at wage inequality on a global scale, over the time period 1990–2008. Our empirical results show that globally the movement of wage inequality along with the ongoing industrialization of countries has followed a longitudinally persistent pattern comparable to the one theorized by Kuznets in the fifties: countries with an average level of development suffer the highest levels of wage inequality. Next, the study narrows its focus on wage inequality within the United States. By using data on wages and employment in the approximately 3100 US counties over the time interval 1990–2014, it generalizes the Fitness-Complexity metric for geographic units and industrial sectors, and then investigates wage inequality between NAICS industries. The empirical time and scale dependencies are consistent with a relation between wage inequality and development driven by institutional factors comparing countries, and by change in the structural compositions of sectors in a homogeneous institutional environment, such as the counties of the United States. PMID:28926577

Economic development and wage inequality: A complex system analysis.

PubMed

Sbardella, Angelica; Pugliese, Emanuele; Pietronero, Luciano

2017-01-01

Adapting methods from complex system analysis, this paper analyzes the features of the complex relationship between wage inequality and the development and industrialization of a country. Development is understood as a combination of a monetary index, GDP per capita, and a recently introduced measure of a country's economic complexity: Fitness. Initially the paper looks at wage inequality on a global scale, over the time period 1990-2008. Our empirical results show that globally the movement of wage inequality along with the ongoing industrialization of countries has followed a longitudinally persistent pattern comparable to the one theorized by Kuznets in the fifties: countries with an average level of development suffer the highest levels of wage inequality. Next, the study narrows its focus on wage inequality within the United States. By using data on wages and employment in the approximately 3100 US counties over the time interval 1990-2014, it generalizes the Fitness-Complexity metric for geographic units and industrial sectors, and then investigates wage inequality between NAICS industries. The empirical time and scale dependencies are consistent with a relation between wage inequality and development driven by institutional factors comparing countries, and by change in the structural compositions of sectors in a homogeneous institutional environment, such as the counties of the United States.

Continuous monitoring of enzymatic activity within native electrophoresis gels: Application to mitochondrial oxidative phosphorylation complexes

PubMed Central

Covian, Raul; Chess, David; Balaban, Robert S.

2012-01-01

Native gel electrophoresis allows the separation of very small amounts of protein complexes while retaining aspects of their activity. In-gel enzymatic assays are usually performed by using reaction-dependent deposition of chromophores or light scattering precipitates quantified at fixed time points after gel removal and fixation, limiting the ability to analyze enzyme reaction kinetics. Herein, we describe a custom reaction chamber with reaction media recirculation and filtering and an imaging system that permits the continuous monitoring of in-gel enzymatic activity even in the presence of turbidity. Images were continuously collected using time-lapse high resolution digital imaging, and processing routines were developed to obtain kinetic traces of the in-gel activities and analyze reaction time courses. This system also permitted the evaluation of enzymatic activity topology within the protein bands of the gel. This approach was used to analyze the reaction kinetics of two mitochondrial complexes in native gels. Complex IV kinetics showed a short initial linear phase where catalytic rates could be calculated, whereas Complex V activity revealed a significant lag phase followed by two linear phases. The utility of monitoring the entire kinetic behavior of these reactions in native gels, as well as the general application of this approach, is discussed. PMID:22975200

Individual strategy ratings improve the control for task difficulty effects in arithmetic problem solving paradigms

PubMed Central

Tschentscher, Nadja; Hauk, Olaf

2015-01-01

Mental arithmetic is a powerful paradigm to study problem solving using neuroimaging methods. However, the evaluation of task complexity varies significantly across neuroimaging studies. Most studies have parameterized task complexity by objective features such as the number size. Only a few studies used subjective rating procedures. In fMRI, we provided evidence that strategy self-reports control better for task complexity across arithmetic conditions than objective features (Tschentscher and Hauk, 2014). Here, we analyzed the relative predictive value of self-reported strategies and objective features for performance in addition and multiplication tasks, by using a paradigm designed for neuroimaging research. We found a superiority of strategy ratings as predictor of performance above objective features. In a Principal Component Analysis on reaction times, the first component explained over 90 percent of variance and factor loadings reflected percentages of self-reported strategies well. In multiple regression analyses on reaction times, self-reported strategies performed equally well or better than objective features, depending on the operation type. A Receiver Operating Characteristic (ROC) analysis confirmed this result. Reaction times classified task complexity better when defined by individual ratings. This suggests that participants’ strategy ratings are reliable predictors of arithmetic complexity and should be taken into account in neuroimaging research. PMID:26321997

Continuous monitoring of enzymatic activity within native electrophoresis gels: application to mitochondrial oxidative phosphorylation complexes.

PubMed

Covian, Raul; Chess, David; Balaban, Robert S

2012-12-01

Native gel electrophoresis allows the separation of very small amounts of protein complexes while retaining aspects of their activity. In-gel enzymatic assays are usually performed by using reaction-dependent deposition of chromophores or light-scattering precipitates quantified at fixed time points after gel removal and fixation, limiting the ability to analyze the enzyme reaction kinetics. Herein, we describe a custom reaction chamber with reaction medium recirculation and filtering and an imaging system that permits the continuous monitoring of in-gel enzymatic activity even in the presence of turbidity. Images were continuously collected using time-lapse high-resolution digital imaging, and processing routines were developed to obtain kinetic traces of the in-gel activities and analyze reaction time courses. This system also permitted the evaluation of enzymatic activity topology within the protein bands of the gel. This approach was used to analyze the reaction kinetics of two mitochondrial complexes in native gels. Complex IV kinetics showed a short initial linear phase in which catalytic rates could be calculated, whereas Complex V activity revealed a significant lag phase followed by two linear phases. The utility of monitoring the entire kinetic behavior of these reactions in native gels, as well as the general application of this approach, is discussed. Published by Elsevier Inc.

High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes.

PubMed

Hermkens, Niels K J; Feiters, Martin C; Rutjes, Floris P J T; Wijmenga, Sybren S; Tessari, Marco

2017-03-01

SABRE (Signal Amplification By Reversible Exchange) is a nuclear spin hyperpolarization technique based on the reversible concurrent binding of small molecules and para-hydrogen (p-H 2 ) to an iridium metal complex in solution. At low magnetic field, spontaneous conversion of p-H 2 spin order to enhanced longitudinal magnetization of the nuclear spins of the other ligands occurs. Subsequent complex dissociation results in hyperpolarized substrate molecules in solution. The lifetime of this complex plays a crucial role in attained SABRE NMR signal enhancements. Depending on the ligands, vastly different dissociation rates have been previously measured using EXSY or selective inversion experiments. However, both these approaches are generally time-consuming due to the long recycle delays (up to 2min) necessary to reach thermal equilibrium for the nuclear spins of interest. In the cases of dilute solutions, signal averaging aggravates the problem, further extending the experimental time. Here, a new approach is proposed based on coherent hyperpolarization transfer to substrate protons in asymmetric complexes at high magnetic field. We have previously shown that such asymmetric complexes are important for application of SABRE to dilute substrates. Our results demonstrate that a series of high sensitivity EXSY spectra can be collected in a short experimental time thanks to the NMR signal enhancement and much shorter recycle delay. Copyright © 2017 Elsevier Inc. All rights reserved.

Complex and Simple Clinical Reaction Times Are Associated with Gait, Balance, and Major Fall Injury in Older Subjects with Diabetic Peripheral Neuropathy

PubMed Central

Richardson, James K.; Eckner, James T.; Allet, Lara; Kim, Hogene; Ashton-Miller, James

2016-01-01

Objective To identify relationships between complex and simple clinical measures of reaction time (RTclin), and indicators of balance in older subjects with and without diabetic peripheral neuropathy (DPN). Design Prospective cohort design. Complex RTclin Accuracy, Simple RTclin Latency, and their ratio were determined using a novel device in 42 subjects (age = 69.1 ± 8.3 yrs), 26 with DPN and 16 without. Dependent variables included unipedal stance time (UST), step width variability and range on an uneven surface, and major fall-related injury over 12 months. Results In the DPN subjects the ratio of Complex RTclin Accuracy:Simple RTclin Latency was strongly associated with longer UST (r/p = .653/.004), and decreased step width variability and range (r/p = −.696/.001 and −.782/<.001, respectively) on an uneven surface. Additionally, the two DPN subjects sustaining major injuries had lower Complex RTclin Accuracy:Simple: RTclin Latency than those without. Conclusions The ratio of Complex RTclin Accuracy:Simple RTclin Latency is a potent predictor of UST and frontal plane gait variability in response to perturbations, and may predict major fall injury in older subjects with DPN. These short latency neurocognitive measures may compensate for lower limb neuromuscular impairments, and provide a more comprehensive understanding of balance and fall risk. PMID:27552354

Symmetry in circularly polarized molecular high-order harmonic generation with intense bicircular laser pulses

NASA Astrophysics Data System (ADS)

Yuan, Kai-Jun; Bandrauk, André D.

2018-02-01

We present symmetry effects of laser fields and molecular geometries in circularly polarized high-order harmonic generation by bichromatic counter-rotating circularly polarized laser pulses. Simulations are performed on oriented molecules by numerically solving time-dependent Schrödinger equations. We discuss how electron recollision trajectories by the orthogonal laser field polarizations influence the harmonic polarization by using a time-frequency analysis of harmonics. It is found that orientation-dependent asymmetric ionization in linear molecules due to Coulomb potentials gives rise to a dependence of the polarization on the harmonic frequency. Effects of Coriolis forces are also presented on harmonic generation. Electron recollision trajectories illustrate the effects of the relative symmetry of the field and the molecule, thus paving a method for circularly polarized attosecond pulse generation and molecular orbital imaging in more complex systems.

Mitochondrial complex II is a source of the reserve respiratory capacity that is regulated by metabolic sensors and promotes cell survival.

PubMed

Pfleger, J; He, M; Abdellatif, M

2015-07-30

The survival of a cell depends on its ability to meet its energy requirements. We hypothesized that the mitochondrial reserve respiratory capacity (RRC) of a cell is a critical component of its bioenergetics that can be utilized during an increase in energy demand, thereby, enhancing viability. Our goal was to identify the elements that regulate and contribute to the development of RRC and its involvement in cell survival. The results show that activation of metabolic sensors, including pyruvate dehydrogenase and AMP-dependent kinase, increases cardiac myocyte RRC via a Sirt3-dependent mechanism. Notably, we identified mitochondrial complex II (cII) as a target of these metabolic sensors and the main source of RRC. Moreover, we show that RRC, via cII, correlates with enhanced cell survival after hypoxia. Thus, for the first time, we show that metabolic sensors via Sirt3 maximize the cellular RRC through activating cII, which enhances cell survival after hypoxia.

Effects of surface nanostructuring and impurity doping on ultrafast carrier dynamics of silicon photovoltaic cells: a pump-probe study

NASA Astrophysics Data System (ADS)

Chen, Tianyu; Nam, Yoon-Ho; Wang, Xinke; Han, Peng; Sun, Wenfeng; Feng, Shengfei; Ye, Jiasheng; Song, Jae-Won; Lee, Jung-Ho; Zhang, Chao; Zhang, Yan

2018-01-01

We present femtosecond optical pump-terahertz probe studies on the ultrafast dynamical processes of photo-generated charge carriers in silicon photovoltaic cells with various nanostructured surfaces and doping densities. The pump-probe measurements provide direct insight on the lifetime of photo-generated carriers, frequency-dependent complex dielectric response along with photoconductivity of silicon photovoltaic cells excited by optical pump pulses. A lifetime of photo-generated carriers of tens of nanosecond is identified from the time-dependent pump-induced attenuation of the terahertz transmission. In addition, we find a large value of the imaginary part of the dielectric function and of the real part of the photoconductivity in silicon photovoltaic cells with micron length nanowires. We attribute these findings to the result of defect-enhanced electron-photon interactions. Moreover, doping densities of phosphorous impurities in silicon photovoltaic cells are also quantified using the Drude-Smith model with our measured frequency-dependent complex photoconductivities.

Plug-and-Play Multicellular Circuits with Time-Dependent Dynamic Responses.

PubMed

Urrios, Arturo; Gonzalez-Flo, Eva; Canadell, David; de Nadal, Eulàlia; Macia, Javier; Posas, Francesc

2018-04-20

Synthetic biology studies aim to develop cellular devices for biomedical applications. These devices, based on living instead of electronic or electromechanic technology, might provide alternative treatments for a wide range of diseases. However, the feasibility of these devices depends, in many cases, on complex genetic circuits that must fulfill physiological requirements. In this work, we explored the potential of multicellular architectures to act as an alternative to complex circuits for implementation of new devices. As a proof of concept, we developed specific circuits for insulin or glucagon production in response to different glucose levels. Here, we show that fundamental features, such as circuit's affinity or sensitivity, are dependent on the specific configuration of the multicellular consortia, providing a method for tuning these properties without genetic engineering. As an example, we have designed and built circuits with an incoherent feed-forward loop architecture (FFL) that can be easily adjusted to generate single pulse responses. Our results might serve as a blueprint for future development of cellular devices for glycemia regulation in diabetic patients.

The Impacts of Fluctuating Light on Crop Performance1[OPEN

PubMed Central

2018-01-01

Rapidly changing light conditions can reduce carbon gain and productivity in field crops because photosynthetic responses to light fluctuations are not instantaneous. Plant responses to fluctuating light occur across levels of organizational complexity from entire canopies to the biochemistry of a single reaction and across orders of magnitude of time. Although light availability and variation at the top of the canopy are largely dependent on the solar angle and degree of cloudiness, lower crop canopies rely more heavily on light in the form of sunflecks, the quantity of which depends mostly on canopy structure but also may be affected by wind. The ability of leaf photosynthesis to respond rapidly to these variations in light intensity is restricted by the relatively slow opening/closing of stomata, activation/deactivation of C3 cycle enzymes, and up-regulation/down-regulation of photoprotective processes. The metabolic complexity of C4 photosynthesis creates the apparently contradictory possibilities that C4 photosynthesis may be both more and less resilient than C3 to dynamic light regimes, depending on the frequency at which these light fluctuations occur. We review the current understanding of the underlying mechanisms of these limitations to photosynthesis in fluctuating light that have shown promise in improving the response times of photosynthesis-related processes to changes in light intensity. PMID:29192028

Thermooptical properties of gold nanoparticles embedded in ice: characterization of heat generation and melting.

PubMed

Richardson, Hugh H; Hickman, Zackary N; Govorov, Alexander O; Thomas, Alyssa C; Zhang, Wei; Kordesch, Martin E

2006-04-01

We investigate the system of optically excited gold NPs in an ice matrix aiming to understand heat generation and melting processes at the nanoscale level. Along with the traditional fluorescence method, we introduce thermooptical spectroscopy based on phase transformation of a matrix. With this, we can not only measure optical response but also thermal response, that is, heat generation. After several recrystallization cycles, the nanoparticles are embedded into the ice film where the optical and thermal properties of the nanoparticles are probed. Spatial fluorescence mapping shows the locations of Au nanoparticles, whereas the time-resolved Raman signal of ice reveals the melting process. From the time-dependent Raman signals, we determine the critical light intensities at which the laser beam is able to melt ice around the nanoparticles. The melting intensity depends strongly on temperature and position. The position-dependence is especially strong and reflects a mesoscopic character of heat generation. We think that it comes from the fact that nanoparticles form small complexes of different geometry and each complex has a unique thermal response. Theoretical calculations and experimental data are combined to make a quantitative measure of the amount of heat generated by optically excited Au nanoparticles and agglomerates. The information obtained in this study can be used to design nanoscale heaters and actuators.

Cost-efficiency of specialist hyperacute in-patient rehabilitation services for medically unstable patients with complex rehabilitation needs: a prospective cohort analysis.

PubMed

Turner-Stokes, Lynne; Bavikatte, Ganesh; Williams, Heather; Bill, Alan; Sephton, Keith

2016-09-08

To evaluate functional outcomes, care needs and cost-efficiency of hyperacute (HA) rehabilitation for a cohort of in-patients with complex neurological disability and unstable medical/surgical conditions. A multicentre cohort analysis of prospectively collected clinical data from the UK Rehabilitation Outcomes Collaborative (UKROC) national clinical database, 2012-2015. Two HA specialist rehabilitation services in England, providing different service models for HA rehabilitation. All patients admitted to each of the units with an admission rehabilitation complexity M score of ≥3 (N=190; mean age 46 (SD16) years; males:females 63:37%). Diagnoses were acquired brain injury (n=166; 87%), spinal cord injury (n=9; 5%), peripheral neurological conditions (n=9; 5%) and other (n=6; 3%). Specialist in-patient multidisciplinary rehabilitation combined with management and stabilisation of intercurrent medical and surgical problems. Rehabilitation complexity and medical acuity: Rehabilitation Complexity Scale-version 13. Dependency and care costs: Northwick Park Dependency Scale/Care Needs Assessment (NPDS/NPCNA). Functional independence: UK Functional Assessment Measure (UK FIM+FAM). (1) reduction in dependency and (2) cost-efficiency, measured as the time taken to offset rehabilitation costs by savings in NPCNA-estimated costs of on-going care in the community. The mean length of stay was 103 (SD66) days. Some differences were observed between the two units, which were in keeping with the different service models. However, both units showed a significant reduction in dependency and acuity between admission and discharge on all measures (Wilcoxon: p<0.001). For the 180 (95%) patients with complete NPCNA data, the mean episode cost was £77 119 (bootstrapped 95% CI £70 614 to £83 894) and the mean reduction in 'weekly care costs' was £462/week (95% CI 349 to 582). The mean time to offset the cost of rehabilitation was 27.6 months (95% CI 13.2 to 43.8). Despite its relatively high initial cost, specialist HA rehabilitation can be highly cost-efficient, producing substantial savings in on-going care costs, and relieving pressure in the acute care services. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Cost-efficiency of specialist hyperacute in-patient rehabilitation services for medically unstable patients with complex rehabilitation needs: a prospective cohort analysis

PubMed Central

Turner-Stokes, Lynne; Bavikatte, Ganesh; Williams, Heather; Bill, Alan; Sephton, Keith

2016-01-01

Objectives To evaluate functional outcomes, care needs and cost-efficiency of hyperacute (HA) rehabilitation for a cohort of in-patients with complex neurological disability and unstable medical/surgical conditions. Design A multicentre cohort analysis of prospectively collected clinical data from the UK Rehabilitation Outcomes Collaborative (UKROC) national clinical database, 2012–2015. Setting Two HA specialist rehabilitation services in England, providing different service models for HA rehabilitation. Participants All patients admitted to each of the units with an admission rehabilitation complexity M score of ≥3 (N=190; mean age 46 (SD16) years; males:females 63:37%). Diagnoses were acquired brain injury (n=166; 87%), spinal cord injury (n=9; 5%), peripheral neurological conditions (n=9; 5%) and other (n=6; 3%). Intervention Specialist in-patient multidisciplinary rehabilitation combined with management and stabilisation of intercurrent medical and surgical problems. Outcome measures Rehabilitation complexity and medical acuity: Rehabilitation Complexity Scale—version 13. Dependency and care costs: Northwick Park Dependency Scale/Care Needs Assessment (NPDS/NPCNA). Functional independence: UK Functional Assessment Measure (UK FIM+FAM). Primary outcomes: (1) reduction in dependency and (2) cost-efficiency, measured as the time taken to offset rehabilitation costs by savings in NPCNA-estimated costs of on-going care in the community. Results The mean length of stay was 103 (SD66) days. Some differences were observed between the two units, which were in keeping with the different service models. However, both units showed a significant reduction in dependency and acuity between admission and discharge on all measures (Wilcoxon: p<0.001). For the 180 (95%) patients with complete NPCNA data, the mean episode cost was £77 119 (bootstrapped 95% CI £70 614 to £83 894) and the mean reduction in ‘weekly care costs’ was £462/week (95% CI 349 to 582). The mean time to offset the cost of rehabilitation was 27.6 months (95% CI 13.2 to 43.8). Conclusions Despite its relatively high initial cost, specialist HA rehabilitation can be highly cost-efficient, producing substantial savings in on-going care costs, and relieving pressure in the acute care services. PMID:27609852

The complex dynamics of products and its asymptotic properties

PubMed Central

Cristelli, Matthieu; Zaccaria, Andrea; Pietronero, Luciano

2017-01-01

We analyse global export data within the Economic Complexity framework. We couple the new economic dimension Complexity, which captures how sophisticated products are, with an index called logPRODY, a measure of the income of the respective exporters. Products’ aggregate motion is treated as a 2-dimensional dynamical system in the Complexity-logPRODY plane. We find that this motion can be explained by a quantitative model involving the competition on the markets, that can be mapped as a scalar field on the Complexity-logPRODY plane and acts in a way akin to a potential. This explains the movement of products towards areas of the plane in which the competition is higher. We analyse market composition in more detail, finding that for most products it tends, over time, to a characteristic configuration, which depends on the Complexity of the products. This market configuration, which we called asymptotic, is characterized by higher levels of competition. PMID:28520794

Unliganded Thyroid Hormone Receptor Regulates Metamorphic Timing via the Recruitment of Histone Deacetylase Complexes

PubMed Central

2014-01-01

Anuran metamorphosis involves a complex series of tissue transformations that change an aquatic tadpole to a terrestrial frog and resembles the postembryonic perinatal period in mammals. Thyroid hormone (TH) plays a causative role in amphibian metamorphosis and its effect is mediated by TH receptors (TRs). Molecular analyses during Xenopus development have shown that unliganded TR recruits histone deacetylase (HDAC)-containing N-CoR/SMRT complexes and causes histone deacetylation at target genes while liganded TR leads to increased histone acetylations and altered histone methylations at target genes. Transgenic studies involving mutant TR-cofactors have shown that corepressor recruitment by unliganded TR is required to ensure proper timing of the onset of metamorphosis while coactivator levels influence the rate of metamorphic progression. In addition, a number of factors that can influence cellular free TH levels appear to contribute the timing of metamorphic transformations of different organs by regulating the levels of unliganded vs. liganded TR in an organ-specific manner. Thus, the recruitment of HDAC-containing corepressor complexes by unliganded TR likely controls both the timing of the initiation of metamorphosis and the temporal regulation of organ-specific transformations. Similar mechanisms likely mediate TR function in mammals as the maturation of many organs during postembryonic development is dependent upon TH and resembles organ metamorphosis in amphibians. PMID:23962846

Construction of FuzzyFind Dictionary using Golay Coding Transformation for Searching Applications

NASA Astrophysics Data System (ADS)

Kowsari, Kamram

2015-03-01

searching through a large volume of data is very critical for companies, scientists, and searching engines applications due to time complexity and memory complexity. In this paper, a new technique of generating FuzzyFind Dictionary for text mining was introduced. We simply mapped the 23 bits of the English alphabet into a FuzzyFind Dictionary or more than 23 bits by using more FuzzyFind Dictionary, and reflecting the presence or absence of particular letters. This representation preserves closeness of word distortions in terms of closeness of the created binary vectors within Hamming distance of 2 deviations. This paper talks about the Golay Coding Transformation Hash Table and how it can be used on a FuzzyFind Dictionary as a new technology for using in searching through big data. This method is introduced by linear time complexity for generating the dictionary and constant time complexity to access the data and update by new data sets, also updating for new data sets is linear time depends on new data points. This technique is based on searching only for letters of English that each segment has 23 bits, and also we have more than 23-bit and also it could work with more segments as reference table.

Complex-envelope alternating-direction-implicit FDTD method for simulating active photonic devices with semiconductor/solid-state media.

PubMed

Singh, Gurpreet; Ravi, Koustuban; Wang, Qian; Ho, Seng-Tiong

2012-06-15

A complex-envelope (CE) alternating-direction-implicit (ADI) finite-difference time-domain (FDTD) approach to treat light-matter interaction self-consistently with electromagnetic field evolution for efficient simulations of active photonic devices is presented for the first time (to our best knowledge). The active medium (AM) is modeled using an efficient multilevel system of carrier rate equations to yield the correct carrier distributions, suitable for modeling semiconductor/solid-state media accurately. To include the AM in the CE-ADI-FDTD method, a first-order differential system involving CE fields in the AM is first set up. The system matrix that includes AM parameters is then split into two time-dependent submatrices that are then used in an efficient ADI splitting formula. The proposed CE-ADI-FDTD approach with AM takes 22% of the time as the approach of the corresponding explicit FDTD, as validated by semiconductor microdisk laser simulations.

Deconstructing the core dynamics from a complex time-lagged regulatory biological circuit.

PubMed

Eriksson, O; Brinne, B; Zhou, Y; Björkegren, J; Tegnér, J

2009-03-01

Complex regulatory dynamics is ubiquitous in molecular networks composed of genes and proteins. Recent progress in computational biology and its application to molecular data generate a growing number of complex networks. Yet, it has been difficult to understand the governing principles of these networks beyond graphical analysis or extensive numerical simulations. Here the authors exploit several simplifying biological circumstances which thereby enable to directly detect the underlying dynamical regularities driving periodic oscillations in a dynamical nonlinear computational model of a protein-protein network. System analysis is performed using the cell cycle, a mathematically well-described complex regulatory circuit driven by external signals. By introducing an explicit time delay and using a 'tearing-and-zooming' approach the authors reduce the system to a piecewise linear system with two variables that capture the dynamics of this complex network. A key step in the analysis is the identification of functional subsystems by identifying the relations between state-variables within the model. These functional subsystems are referred to as dynamical modules operating as sensitive switches in the original complex model. By using reduced mathematical representations of the subsystems the authors derive explicit conditions on how the cell cycle dynamics depends on system parameters, and can, for the first time, analyse and prove global conditions for system stability. The approach which includes utilising biological simplifying conditions, identification of dynamical modules and mathematical reduction of the model complexity may be applicable to other well-characterised biological regulatory circuits. [Includes supplementary material].

The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time

DOE PAGES

Hu, Xiaohu; Hong, Liang; Smith, Micholas Dean; ...

2015-11-23

Here, internal motions of proteins are essential to their function. The time dependence of protein structural fluctuations is highly complex, manifesting subdiffusive, non-exponential behavior with effective relaxation times existing over many decades in time, from ps up to ~10 2s (refs 1-4). Here, using molecular dynamics simulations, we show that, on timescales from 10 –12 to 10 –5s, motions in single proteins are self-similar, non-equilibrium and exhibit ageing. The characteristic relaxation time for a distance fluctuation, such as inter-domain motion, is observation-time-dependent, increasing in a simple, power-law fashion, arising from the fractal nature of the topology and geometry of themore » energy landscape explored. Diffusion over the energy landscape follows a non-ergodic continuous time random walk. Comparison with single-molecule experiments suggests that the non-equilibrium self-similar dynamical behavior persists up to timescales approaching the in vivo lifespan of individual protein molecules.« less

Quantum resonant activation.

PubMed

Magazzù, Luca; Hänggi, Peter; Spagnolo, Bernardo; Valenti, Davide

2017-04-01

Quantum resonant activation is investigated for the archetype setup of an externally driven two-state (spin-boson) system subjected to strong dissipation by means of both analytical and extensive numerical calculations. The phenomenon of resonant activation emerges in the presence of either randomly fluctuating or deterministic periodically varying driving fields. Addressing the incoherent regime, a characteristic minimum emerges in the mean first passage time to reach an absorbing neighboring state whenever the intrinsic time scale of the modulation matches the characteristic time scale of the system dynamics. For the case of deterministic periodic driving, the first passage time probability density function (pdf) displays a complex, multipeaked behavior, which depends crucially on the details of initial phase, frequency, and strength of the driving. As an interesting feature we find that the mean first passage time enters the resonant activation regime at a critical frequency ν^{*} which depends very weakly on the strength of the driving. Moreover, we provide the relation between the first passage time pdf and the statistics of residence times.

Quantum resonant activation

NASA Astrophysics Data System (ADS)

Magazzó, Luca; Hänggi, Peter; Spagnolo, Bernardo; Valenti, Davide

2017-04-01

Quantum resonant activation is investigated for the archetype setup of an externally driven two-state (spin-boson) system subjected to strong dissipation by means of both analytical and extensive numerical calculations. The phenomenon of resonant activation emerges in the presence of either randomly fluctuating or deterministic periodically varying driving fields. Addressing the incoherent regime, a characteristic minimum emerges in the mean first passage time to reach an absorbing neighboring state whenever the intrinsic time scale of the modulation matches the characteristic time scale of the system dynamics. For the case of deterministic periodic driving, the first passage time probability density function (pdf) displays a complex, multipeaked behavior, which depends crucially on the details of initial phase, frequency, and strength of the driving. As an interesting feature we find that the mean first passage time enters the resonant activation regime at a critical frequency ν* which depends very weakly on the strength of the driving. Moreover, we provide the relation between the first passage time pdf and the statistics of residence times.

Nephrin phosphorylation regulates podocyte adhesion through the PINCH-1-ILK-α-parvin complex

PubMed Central

Zha, Dongqing; Chen, Cheng; Liang, Wei; Chen, Xinghua; Ma, Tean; Yang, Hongxia; van Goor, Harry; Ding, Guohua

2013-01-01

Nephrin, a structural molecule, is also a signaling molecule after phosphorylation. Inhibition of nephrin phosphorylation is correlated with podocyte injury. The PINCH-1-ILK-α-parvin (PIP) complex plays a crucial role in cell adhesion and cytoskeleton formation. We hypothesized that nephrin phosphorylation influenced cytoskeleton and cell adhesion in podocytes by regulating the PIP complex. The nephrin phosphorylation, PIP complex formation, and F-actin in Wistar rats intraperitoneally injected with puromycin aminonucleoside were gradually decreased but increased with time, coinciding with the recovery from glomerular/podocyte injury and proteinuria. In cultured podocytes, PIP complex knockdown resulted in cytoskeleton reorganization and decreased cell adhesion and spreading. Nephrin and its phosphorylation were unaffected after PIP complex knockdown. Furthermore, inhibition of nephrin phosphorylation suppressed PIP complex expression, disorganized podocyte cytoskeleton, and decreased cell adhesion and spreading. These findings indicate that alterations in nephrin phosphorylation disorganize podocyte cytoskeleton and decrease cell adhesion through a PIP complex-dependent mechanism. [BMB Reports 2013; 46(4): 230-235] PMID:23615266

Hydrogen-bond formation between isoindolo[2,1-a]indol-6-one and aliphatic alcohols in n-hexane.

PubMed

Demeter, Attila; Bérces, Tibor

2005-03-17

The spectroscopic, kinetic, and equilibrium properties of isoindolo[2,1-a]indol-6-one (I) were studied in n-hexane in the presence and absence of alcohols (X). Hydrogen-bonded-complex formation was found to occur between the alcohol and the ground state as well as the excited state of the I molecule. The spectra of I and its singly complexed derivative (IX) are similar; however, that of IX is red shifted. The extent of red shift increases with the hydrogen-bonding ability of the alcohol. Equilibrium constant measurements were made to determine the hydrogen-bond basicity (beta(2)(H)) for I and the singlet excited (1)I. The beta(2)(H) value for (1)I is found to be about twice that of the ground-state I. Time-resolved fluorescence decay measurements indicate that the reaction of singlet excited I with fluorinated alcohols is diffusion controlled, while the rate of complexation with nonfluorinated (weaker hydrogen bonding) aliphatic alcohols depends on the Gibbs energy change in the complexation reaction. The quantitative correlation between the rate coefficient of complexation of (1)I with alcohols and the Gibbs energy change in the complexation process allowed us to estimate the rate coefficient for the complexation of the ground-state I with alcohols. The formation of the singlet excited hydrogen-bonded complex is irreversible; (1)IX disappears in a first order and an alcohol induced second order reaction. The first order decay is predominantly due to internal conversion to the ground state, the rate of which depends on the ionization energy of the complexing alcohol.

High microwave attenuation performance of planar carbonyl iron particles with orientation of shape anisotropy field

NASA Astrophysics Data System (ADS)

Guo, Cheng; Yang, Zhihong; Shen, Shile; Liang, Juan; Xu, Guoyue

2018-05-01

Planar anisotropy carbonyl iron (PACI) particles were prepared from commercial spherical carbonyl iron particles through a high performance ball-milling technique. The paraffin composites with orientation of shape anisotropy field for these PACI particles were obtained by applying an external magnetic field during the fabrication process. The frequency-dependent complex permeability values of these prepared paraffin composites have been investigated in the frequency range of 1-18 GHz. The results demonstrate that the orientation of shape anisotropy field for these PACI particles can effectively increase the complex permeability and decrease the complex permittivity values. Benefit from the enhancement in the complex permeability and reduction in the complex permittivity, the better impedance matching condition can be obtained and thus the good microwave absorption performance can be achieved for the samples with enough magnetic field orientation time.

Time-reversed waves and super-resolution

NASA Astrophysics Data System (ADS)

Fink, Mathias; de Rosny, Julien; Lerosey, Geoffroy; Tourin, Arnaud

2009-06-01

Time-reversal mirrors (TRMs) refocus an incident wavefield to the position of the original source regardless of the complexity of the propagation medium. TRMs have now been implemented in a variety of physical scenarios from GHz microwaves to MHz ultrasonics and to hundreds of Hz in ocean acoustics. Common to this broad range of scales is a remarkable robustness exemplified by observations at all scales that the more complex the medium (random or chaotic), the sharper the focus. A TRM acts as an antenna that uses complex environments to appear wider than it is, resulting for a broadband pulse, in a refocusing quality that does not depend on the TRM aperture. Moreover, when the complex environment is located in the near field of the source, time-reversal focusing opens completely new approaches to super-resolution. We will show that, for a broadband source located inside a random metamaterial, a TRM located in the far field radiated a time-reversed wave that interacts with the random medium to regenerate not only the propagating but also the evanescent waves required to refocus below the diffraction limit. This focusing process is very different from that developed with superlenses made of negative index material only valid for narrowband signals. We will emphasize the role of the frequency diversity in time-reversal focusing. To cite this article: M. Fink et al., C. R. Physique 10 (2009).

Formation of metal-nicotianamine complexes as affected by pH, ligand exchange with citrate and metal exchange. A study by electrospray ionization time-of-flight mass spectrometry.

PubMed

Rellán-Alvarez, Rubén; Abadía, Javier; Alvarez-Fernández, Ana

2008-05-01

Nicotianamine (NA) is considered as a key element in plant metal homeostasis. This non-proteinogenic amino acid has an optimal structure for chelation of metal ions, with six functional groups that allow octahedral coordination. The ability to chelate metals by NA is largely dependent on the pK of the resulting complex and the pH of the solution, with most metals being chelated at neutral or basic pH values. In silico calculations using pKa and pK values have predicted the occurrence of metal-NA complexes in plant fluids, but the use of soft ionization techniques (e.g. electrospray), together with high-resolution mass spectrometers (e.g. time-of-flight mass detector), can offer direct and metal-specific information on the speciation of NA in solution. We have used direct infusion electrospray ionization mass spectrometry (time-of-flight) ESI-MS(TOF) to study the complexation of Mn, Fe(II), Fe(III), Ni, Cu by NA. The pH dependence of the metal-NA complexes in ESI-MS was compared to that predicted in silico. Possible exchange reactions that may occur between Fe-NA and other metal micronutrients as Zn and Cu, as well as between Fe-NA and citrate, another possible Fe ligand candidate in plants, were studied at pH 5.5 and 7.5, values typical of the plant xylem and phloem saps. Metal-NA complexes were generally observed in the ESI-MS experiments at a pH value approximately 1-2 units lower than that predicted in silico, and this difference could be only partially explained by the estimated error, approximately 0.3 pH units, associated with measuring pH in organic solvent-containing solutions. Iron-NA complexes are less likely to participate in ligand- and metal-exchange reactions at pH 7.5 than at pH 5.5. Results support that NA may be the ligand chelating Fe at pH values usually found in phloem sap, whereas in the xylem sap NA is not likely to be involved in Fe transport, conversely to what occurs with other metals such as Cu and Ni. Some considerations that need to be addressed when studying metal complexes in plant compartments by ESI-MS are also discussed.

Triplet Excitation Transfer between Carotenoids in the LH2 Complex from Photosynthetic Bacterium Rhodopseudomonas palustris.

PubMed

Feng, Juan; Wang, Qian; Wu, Yi-Shi; Ai, Xi-Cheng; Zhang, Xu-Jia; Huang, You-Guo; Zhang, Xing-Kang; Zhang, Jian-Ping

2004-01-01

We have studied, by means of sub-microsecond time-resolved absorption spectroscopy, the triplet-excited state dynamics of carotenoids (Cars) in the intermediate-light adapted LH2 complex (ML-LH2) from Rhodopseudomonas palustris containing Cars with different numbers of conjugated double bonds. Following pulsed photo-excitation at 590 nm at room temperature, rapid spectral equilibration was observed either as a red shift of the isosbestic wavelength on a time scale of 0.6-1.0 mus, or as a fast decay in the shorter-wavelength side of the T(n)<--T(1) absorption of Cars with a time constant of 0.5-0.8 mus. Two major spectral components assignable to Cars with 11 and 12 conjugated double bonds were identified. The equilibration was not observed in the ML-LH2 at 77 K, or in the LH2 complex from Rhodobacter sphaeroides G1C containing a single type of Car. The unique spectral equilibration was ascribed to temperature-dependent triplet excitation transfer among different Car compositions. The results suggest that Cars of 11 and 12 conjugated bonds, both in close proximity of BChls, may coexist in an alpha,beta-subunit of the ML-LH2 complex.

Time- and frequency-resolved measurements of frequency modulation and switching of a tunable semiconductor laser

NASA Astrophysics Data System (ADS)

Kuznetsov, M.; Stone, J.; Stulz, L. W.

1991-11-01

We report measurements of intensity as a function of both time and frequency for frequency modulation and switching of a tunable semiconductor laser. Because of the uncertainty principle limitations, the measured time-frequency signal can have a complex structure and does not show the simple-minded picture of a laser spectrum whose center frequency varies in time. The observations are explained by a theory of the time-dependent spectral measurements, well known in the field of speech analysis. We discuss implications for channel switching speed and channel interference in switched, frequency-multiplexed optical networks.

On a concept of computer game implementation based on a temporal logic

NASA Astrophysics Data System (ADS)

Szymańska, Emilia; Adamek, Marek J.; Mulawka, Jan J.

2017-08-01

Time is a concept which underlies all the contemporary civilization. Therefore, it was necessary to create mathematical tools that allow a precise way to describe the complex time dependencies. One such tool is temporal logic. Its definition, description and characteristics will be presented in this publication. Then the authors will conduct a discussion on the usefulness of this tool in context of creating storyline in computer games such as RPG genre.

Improved result on stability analysis of discrete stochastic neural networks with time delay

NASA Astrophysics Data System (ADS)

Wu, Zhengguang; Su, Hongye; Chu, Jian; Zhou, Wuneng

2009-04-01

This Letter investigates the problem of exponential stability for discrete stochastic time-delay neural networks. By defining a novel Lyapunov functional, an improved delay-dependent exponential stability criterion is established in terms of linear matrix inequality (LMI) approach. Meanwhile, the computational complexity of the newly established stability condition is reduced because less variables are involved. Numerical example is given to illustrate the effectiveness and the benefits of the proposed method.

Rainfall runoff modelling of the Upper Ganga and Brahmaputra basins using PERSiST.

PubMed

Futter, M N; Whitehead, P G; Sarkar, S; Rodda, H; Crossman, J

2015-06-01

There are ongoing discussions about the appropriate level of complexity and sources of uncertainty in rainfall runoff models. Simulations for operational hydrology, flood forecasting or nutrient transport all warrant different levels of complexity in the modelling approach. More complex model structures are appropriate for simulations of land-cover dependent nutrient transport while more parsimonious model structures may be adequate for runoff simulation. The appropriate level of complexity is also dependent on data availability. Here, we use PERSiST; a simple, semi-distributed dynamic rainfall-runoff modelling toolkit to simulate flows in the Upper Ganges and Brahmaputra rivers. We present two sets of simulations driven by single time series of daily precipitation and temperature using simple (A) and complex (B) model structures based on uniform and hydrochemically relevant land covers respectively. Models were compared based on ensembles of Bayesian Information Criterion (BIC) statistics. Equifinality was observed for parameters but not for model structures. Model performance was better for the more complex (B) structural representations than for parsimonious model structures. The results show that structural uncertainty is more important than parameter uncertainty. The ensembles of BIC statistics suggested that neither structural representation was preferable in a statistical sense. Simulations presented here confirm that relatively simple models with limited data requirements can be used to credibly simulate flows and water balance components needed for nutrient flux modelling in large, data-poor basins.

Event- and Time-Driven Techniques Using Parallel CPU-GPU Co-processing for Spiking Neural Networks

PubMed Central

Naveros, Francisco; Garrido, Jesus A.; Carrillo, Richard R.; Ros, Eduardo; Luque, Niceto R.

2017-01-01

Modeling and simulating the neural structures which make up our central neural system is instrumental for deciphering the computational neural cues beneath. Higher levels of biological plausibility usually impose higher levels of complexity in mathematical modeling, from neural to behavioral levels. This paper focuses on overcoming the simulation problems (accuracy and performance) derived from using higher levels of mathematical complexity at a neural level. This study proposes different techniques for simulating neural models that hold incremental levels of mathematical complexity: leaky integrate-and-fire (LIF), adaptive exponential integrate-and-fire (AdEx), and Hodgkin-Huxley (HH) neural models (ranged from low to high neural complexity). The studied techniques are classified into two main families depending on how the neural-model dynamic evaluation is computed: the event-driven or the time-driven families. Whilst event-driven techniques pre-compile and store the neural dynamics within look-up tables, time-driven techniques compute the neural dynamics iteratively during the simulation time. We propose two modifications for the event-driven family: a look-up table recombination to better cope with the incremental neural complexity together with a better handling of the synchronous input activity. Regarding the time-driven family, we propose a modification in computing the neural dynamics: the bi-fixed-step integration method. This method automatically adjusts the simulation step size to better cope with the stiffness of the neural model dynamics running in CPU platforms. One version of this method is also implemented for hybrid CPU-GPU platforms. Finally, we analyze how the performance and accuracy of these modifications evolve with increasing levels of neural complexity. We also demonstrate how the proposed modifications which constitute the main contribution of this study systematically outperform the traditional event- and time-driven techniques under increasing levels of neural complexity. PMID:28223930

Dielectric properties and the monoclinictriclinic inversion in albite

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

Ho, P.; Duba, A.; Piwinskii, A.J.

1976-12-01

Dielectric properties (epsilon', real part of complex permittivity; epsilon'', imaginary part of complex permittivity; tan delta, loss tangent = epsilon''/epsilon') of single crystal Amelia albite have been measured parallel to the b-axis under controlled oxygen fugacity near the QFM buffer in the temperature range 1000 to 1373/sup 0/K at frequencies (..nu..) of 0.2 to 10 kHz. Plots of epsilon' and epsilon'' as a function of temperature exhibit minima which depend on time and ..nu.. in this albite. In addition, plots of tan delta as a function of temperature develop maxima which are also time-dependent. When epsilon', epsilon'', and tan deltamore » were investigated between 1220 and 1320/sup 0/K as a function of time, a break in these dielectric parameters with temperature was found. Epsilon' and epsilon'' increased with time above this break, while they decreased with time below the break. Values of loss tangent were also non-linear functions of temperature. Epsilon' and epsilon'' minima, tan delta maxima, and the temperature break in these dielectric properties were found to converge at approximately 1283/sup 0/K as time increases. Assuming that the epsilon' and epsilon'' increase and the tan delta decrease are the result of increasing disorder in this albite, these experimental data suggest that 1283 +- 20/sup 0/K is the temperature of the monoclinic-triclinic transition in this albite. This agrees well with electrical conductivity results which indicate 1253 +- 30/sup 0/K.« less

Progress in the Simulation of Steady and Time-Dependent Flows with 3D Parallel Unstructured Cartesian Methods

NASA Technical Reports Server (NTRS)

Aftosmis, M. J.; Berger, M. J.; Murman, S. M.; Kwak, Dochan (Technical Monitor)

2002-01-01

The proposed paper will present recent extensions in the development of an efficient Euler solver for adaptively-refined Cartesian meshes with embedded boundaries. The paper will focus on extensions of the basic method to include solution adaptation, time-dependent flow simulation, and arbitrary rigid domain motion. The parallel multilevel method makes use of on-the-fly parallel domain decomposition to achieve extremely good scalability on large numbers of processors, and is coupled with an automatic coarse mesh generation algorithm for efficient processing by a multigrid smoother. Numerical results are presented demonstrating parallel speed-ups of up to 435 on 512 processors. Solution-based adaptation may be keyed off truncation error estimates using tau-extrapolation or a variety of feature detection based refinement parameters. The multigrid method is extended to for time-dependent flows through the use of a dual-time approach. The extension to rigid domain motion uses an Arbitrary Lagrangian-Eulerlarian (ALE) formulation, and results will be presented for a variety of two- and three-dimensional example problems with both simple and complex geometry.

Network Analysis of Protein Adaptation: Modeling the Functional Impact of Multiple Mutations

PubMed Central

Beleva Guthrie, Violeta; Masica, David L; Fraser, Andrew; Federico, Joseph; Fan, Yunfan; Camps, Manel; Karchin, Rachel

2018-01-01

Abstract The evolution of new biochemical activities frequently involves complex dependencies between mutations and rapid evolutionary radiation. Mutation co-occurrence and covariation have previously been used to identify compensating mutations that are the result of physical contacts and preserve protein function and fold. Here, we model pairwise functional dependencies and higher order interactions that enable evolution of new protein functions. We use a network model to find complex dependencies between mutations resulting from evolutionary trade-offs and pleiotropic effects. We present a method to construct these networks and to identify functionally interacting mutations in both extant and reconstructed ancestral sequences (Network Analysis of Protein Adaptation). The time ordering of mutations can be incorporated into the networks through phylogenetic reconstruction. We apply NAPA to three distantly homologous β-lactamase protein clusters (TEM, CTX-M-3, and OXA-51), each of which has experienced recent evolutionary radiation under substantially different selective pressures. By analyzing the network properties of each protein cluster, we identify key adaptive mutations, positive pairwise interactions, different adaptive solutions to the same selective pressure, and complex evolutionary trajectories likely to increase protein fitness. We also present evidence that incorporating information from phylogenetic reconstruction and ancestral sequence inference can reduce the number of spurious links in the network, whereas preserving overall network community structure. The analysis does not require structural or biochemical data. In contrast to function-preserving mutation dependencies, which are frequently from structural contacts, gain-of-function mutation dependencies are most commonly between residues distal in protein structure. PMID:29522102

PKCeta enhances cell cycle progression, the expression of G1 cyclins and p21 in MCF-7 cells.

PubMed

Fima, E; Shtutman, M; Libros, P; Missel, A; Shahaf, G; Kahana, G; Livneh, E

2001-10-11

Protein kinase C encodes a family of enzymes implicated in cellular differentiation, growth control and tumor promotion. However, not much is known with respect to the molecular mechanisms that link protein kinase C to cell cycle control. Here we report that the expression of PKCeta in MCF-7 cells, under the control of a tetracycline-responsive inducible promoter, enhanced cell growth and affected the cell cycle at several points. The induced expression of another PKC isoform, PKCdelta, in MCF-7 cells had opposite effects and inhibited their growth. PKCeta expression activated cellular pathways in these cells that resulted in the increased expression of the G1 phase cyclins, cyclin D and cyclin E. Expression of the cyclin-dependent kinase inhibitor p21(WAF1) was also specifically elevated in PKCeta expressing cells, but its overall effects were not inhibitory. Although, the protein levels of the cyclin-dependent kinase inhibitor p27(KIP1) were not altered by the induced expression of PKCeta, the cyclin E associated Cdk2 kinase activity was in correlation with the p27(KIP1) bound to the cyclin E complex and not by p21(WAF1) binding. PKCeta expression enhanced the removal of p27(KIP1) from this complex, and its re-association with the cyclin D/Cdk4 complex. Reduced binding of p27(KIP1) to the cyclin D/Cdk4 complex at early time points of the cell cycle also enhanced the activity of this complex, while at later time points the decrease in bound p21(WAF1) correlated with its increased activity in PKCeta-expressing cells. Thus, PKCeta induces altered expression of several cell cycle functions, which may contribute to its ability to affect cell growth.

A DST Model of Multilingualism and the Role of Metalinguistic Awareness

ERIC Educational Resources Information Center

Jessner, Ulrike

2008-01-01

This paper suggests that a dynamic systems theory (DST) provides an adequate conceptual metaphor for discussing multilingual development. Multilingual acquisition is a nonlinear and complex dynamic process depending on a number of interacting factors. Variability plays a crucial role in the multilingual system as it changes over time (Herdina &…

Smaller Satellite Operations Near Geostationary Orbit

DTIC Science & Technology

2007-09-01

At the time, this was considered a very difficult task, due to the complexity involved with creating computer code to autonomously perform... computer systems and even permanently damage equipment. Depending on the solar cycle, solar weather will be properly characterized and modeled to...30 Wayne Tomasi. Electronic Communciations Systems. Upper Saddle River: Pearson Education, 2004. 1041

Comparison of ibuprofen release from minitablets and capsules containing ibuprofen: β-cyclodextrin complex.

PubMed

Salústio, P J; Cabral-Marques, H M; Costa, P C; Pinto, J F

2011-05-01

Mixtures containing ibuprofen (IB) complexed with β-cyclodextrin (βCD) obtained by two complexation methods [suspension/solution (with water removed by air stream, spray- and freeze-drying) and kneading technique] were processed into pharmaceutical dosage forms (minitablets and capsules). Powders (IB, βCD and IBβCD) were characterized for moisture content, densities (true and bulk), angle of repose and Carr's index, X-ray and NMR. From physical mixtures and IBβCD complexes without other excipients were prepared 2.5-mm-diameter minitablets and capsules. Minitablets were characterized for the energy of compaction, tensile strength, friability, density and IB release (at pH 1.0 and 7.2), whereby capsules were characterized for IB release. The results from the release of IB were analyzed using different parameters, namely, the similarity factor (f(2)), the dissolution efficiency (DE) and the amounts released at a certain time (30, 60 and 180 min) and compared statistically (α=0.05). The release of IB from the minitablets showed no dependency on the amount of water used in the formation of the complexes. Differences were due to the compaction force used or the presence of a shell for the capsules. The differences observed were mostly due to the characteristics of the particles (dependent on the method considered on the formation of the complexes) and neither to the dosage form nor to the complex of the IB. Copyright © 2011 Elsevier B.V. All rights reserved.

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

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

George, S.DeBeer; Petrenko, T.; Neese, F.

2009-05-14

Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach. The influence of functional, solvation, and relativistic effects on the calculated energies and intensities has been examined by correlation of the calculated parameters to experimental data on a series of 10 iron model complexes, which span a range of high-spin and low-spin ferrous and ferric complexes in O{sub h} to T{sub d} geometries. Both quadrupole and dipole contributions to the spectra have been calculated. We find that good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis setmore » on the Fe and TZVP one of the remaining atoms. Inclusion of solvation yields a small improvement in the calculated energies. However, the inclusion of scalar relativistic effects did not yield any improved correlation with experiment. The use of these methods to uniquely assign individual spectral transitions and to examine experimental contributions to backbonding is discussed.« less

Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method

NASA Astrophysics Data System (ADS)

Orimo, Yuki; Sato, Takeshi; Scrinzi, Armin; Ishikawa, Kenichi L.

2018-02-01

We present a numerical implementation of the infinite-range exterior complex scaling [Scrinzi, Phys. Rev. A 81, 053845 (2010), 10.1103/PhysRevA.81.053845] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field method [Sato, Ishikawa, Březinová, Lackner, Nagele, and Burgdörfer, Phys. Rev. A 94, 023405 (2016), 10.1103/PhysRevA.94.023405] for multielectron atoms subject to an intense laser pulse. We introduce Gauss-Laguerre-Radau quadrature points to construct discrete variable representation basis functions in the last radial finite element extending to infinity. This implementation is applied to strong-field ionization and high-harmonic generation in He, Be, and Ne atoms. It efficiently prevents unphysical reflection of photoelectron wave packets at the simulation boundary, enabling accurate simulations with substantially reduced computational cost, even under significant (≈50 % ) double ionization. For the case of a simulation of high-harmonic generation from Ne, for example, 80% cost reduction is achieved, compared to a mask-function absorption boundary.

The Mediator Complex Subunit PFT1 Is a Key Regulator of Jasmonate-Dependent Defense in Arabidopsis[C][W

PubMed Central

Kidd, Brendan N.; Edgar, Cameron I.; Kumar, Krish K.; Aitken, Elizabeth A.; Schenk, Peer M.; Manners, John M.; Kazan, Kemal

2009-01-01

Jasmonate signaling plays an important role in both plant defense and development. Here, we have identified a subunit of the Mediator complex as a regulator of the jasmonate signaling pathway in Arabidopsis thaliana. The Mediator complex is a conserved multiprotein complex that acts as a universal adaptor between transcription factors and the RNA polymerase II transcriptional machinery. We report that the PHYTOCHROME AND FLOWERING TIME1 (PFT1) gene, which encodes the MEDIATOR25 subunit of Mediator, is required for jasmonate-dependent defense gene expression and resistance to leaf-infecting necrotrophic fungal pathogens. Conversely, PFT1 appears to confer susceptibility to Fusarium oxysporum, a root-infecting hemibiotrophic fungal pathogen known to hijack jasmonate responses for disease development. Consistent with this, jasmonate gene expression was suppressed in the pft1 mutant during infection with F. oxysporum. In addition, a wheat (Triticum aestivum) homolog of PFT1 complemented the defense and the developmental phenotypes of the pft1 mutant, suggesting that the jasmonate signaling functions of PFT1 may be conserved in higher plants. Overall, our results identify an important control point in the regulation of the jasmonate signaling pathway within the transcriptional machinery. PMID:19671879

Time-dependent Fracture Behaviour of Polyampholyte Hydrogels

NASA Astrophysics Data System (ADS)

Sun, Tao Lin; Luo, Feng; Nakajima, Tasuku; Kurokawa, Takayuki; Gong, Jian Ping

Recently, we report that polyampholytes, polymers bearing randomly dispersed cationic and anionic repeat groups, form tough and self-healing hydrogels with excellent multiple mechanical functions. The randomness makes ionic bonds with a wide distribution of strength, via inter and intra chain complexation. As the breaking and reforming of ionic bonds are time dependent, the hydrogels exhibit rate dependent mechanical behaviour. We systematically studied the tearing energy by tearing test with various tearing velocity under different temperature, and the linear viscoelastic behaviour over a wide range of frequency and temperature. Results have shown that the tearing energy markedly increase with the crack velocity and decrease with the measured temperature. In accordance with the prediction of Williams, Landel, and Ferry (WLF) rate-temperature equivalence, a master curve of tearing energy dependence of crack velocity can be well constructed using the same shift factor from the linear viscoelastic data. The scaling relation of tearing energy as a function of crack velocity can be predicted well by the rheological data according to the developed linear fracture mechanics.

Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

NASA Astrophysics Data System (ADS)

Takayanagi, Toshiyuki; Suzuki, Kento; Yoshida, Takahiko; Kita, Yukiumi; Tachikawa, Masanori

2017-05-01

We present computational results of vibrationally enhanced positron annihilation in the e+ + HCN/DCN collisions within a local complex potential model. Vibrationally elastic and inelastic cross sections and effective annihilation rates were calculated by solving a time-dependent complex-potential Schrödinger equation under the ab initio potential energy surface for the positron attached HCN molecule, [HCN; e+], with multi-component configuration interaction level (Kita and Tachikawa, 2014). We discuss the effect of vibrational excitation on the positron affinities from the obtained vibrational resonance features.

Network geometry with flavor: From complexity to quantum geometry

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ -dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ .

Network geometry with flavor: From complexity to quantum geometry.

PubMed

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d-dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s=-1,0,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d. In d=1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d>1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t. Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ-dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ.

Models of resource allocation optimization when solving the control problems in organizational systems

NASA Astrophysics Data System (ADS)

Menshikh, V.; Samorokovskiy, A.; Avsentev, O.

2018-03-01

The mathematical model of optimizing the allocation of resources to reduce the time for management decisions and algorithms to solve the general problem of resource allocation. The optimization problem of choice of resources in organizational systems in order to reduce the total execution time of a job is solved. This problem is a complex three-level combinatorial problem, for the solving of which it is necessary to implement the solution to several specific problems: to estimate the duration of performing each action, depending on the number of performers within the group that performs this action; to estimate the total execution time of all actions depending on the quantitative composition of groups of performers; to find such a distribution of the existing resource of performers in groups to minimize the total execution time of all actions. In addition, algorithms to solve the general problem of resource allocation are proposed.

Probabilistic postprocessing models for flow forecasts for a system of catchments and several lead times

NASA Astrophysics Data System (ADS)

Engeland, Kolbjorn; Steinsland, Ingelin

2014-05-01

This study introduces a methodology for the construction of probabilistic inflow forecasts for multiple catchments and lead times, and investigates criterions for evaluation of multi-variate forecasts. A post-processing approach is used, and a Gaussian model is applied for transformed variables. The post processing model has two main components, the mean model and the dependency model. The mean model is used to estimate the marginal distributions for forecasted inflow for each catchment and lead time, whereas the dependency models was used to estimate the full multivariate distribution of forecasts, i.e. co-variances between catchments and lead times. In operational situations, it is a straightforward task to use the models to sample inflow ensembles which inherit the dependencies between catchments and lead times. The methodology was tested and demonstrated in the river systems linked to the Ulla-Førre hydropower complex in southern Norway, where simultaneous probabilistic forecasts for five catchments and ten lead times were constructed. The methodology exhibits sufficient flexibility to utilize deterministic flow forecasts from a numerical hydrological model as well as statistical forecasts such as persistent forecasts and sliding window climatology forecasts. It also deals with variation in the relative weights of these forecasts with both catchment and lead time. When evaluating predictive performance in original space using cross validation, the case study found that it is important to include the persistent forecast for the initial lead times and the hydrological forecast for medium-term lead times. Sliding window climatology forecasts become more important for the latest lead times. Furthermore, operationally important features in this case study such as heteroscedasticity, lead time varying between lead time dependency and lead time varying between catchment dependency are captured. Two criterions were used for evaluating the added value of the dependency model. The first one was the Energy score (ES) that is a multi-dimensional generalization of continuous rank probability score (CRPS). ES was calculated for all lead-times and catchments together, for each catchment across all lead times and for each lead time across all catchments. The second criterion was to use CRPS for forecasted inflows accumulated over several lead times and catchments. The results showed that ES was not very sensitive to correct covariance structure, whereas CRPS for accumulated flows where more suitable for evaluating the dependency model. This indicates that it is more appropriate to evaluate relevant univariate variables that depends on the dependency structure then to evaluate the multivariate forecast directly.

Event-triggered synchronization for reaction-diffusion complex networks via random sampling

NASA Astrophysics Data System (ADS)

Dong, Tao; Wang, Aijuan; Zhu, Huiyun; Liao, Xiaofeng

2018-04-01

In this paper, the synchronization problem of the reaction-diffusion complex networks (RDCNs) with Dirichlet boundary conditions is considered, where the data is sampled randomly. An event-triggered controller based on the sampled data is proposed, which can reduce the number of controller and the communication load. Under this strategy, the synchronization problem of the diffusion complex network is equivalently converted to the stability of a of reaction-diffusion complex dynamical systems with time delay. By using the matrix inequality technique and Lyapunov method, the synchronization conditions of the RDCNs are derived, which are dependent on the diffusion term. Moreover, it is found the proposed control strategy can get rid of the Zeno behavior naturally. Finally, a numerical example is given to verify the obtained results.

CNR considerations for rapid real-time MRI tumor tracking in radiotherapy hybrid devices: Effects of B{sub 0} field strength

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

Wachowicz, K., E-mail: keith.wachowicz@albertaheal

2016-08-15

Purpose: This work examines the subject of contrast-to-noise ratio (CNR), specifically between tumor and tissue background, and its dependence on the MRI field strength, B{sub 0}. This examination is motivated by the recent interest and developments in MRI/radiotherapy hybrids where real-time imaging can be used to guide treatment beams. The ability to distinguish a tumor from background tissue is of primary importance in this field, and this work seeks to elucidate the complex relationship between the CNR and B{sub 0} that is too often assumed to be purely linear. Methods: Experimentally based models of B{sub 0}-dependant relaxation for various tumormore » and normal tissues from the literature were used in conjunction with signal equations for MR sequences suitable for rapid real-time imaging to develop field-dependent predictions for CNR. These CNR models were developed for liver, lung, breast, glioma, and kidney tumors for spoiled gradient-echo, balanced steady-state free precession (bSSFP), and single-shot half-Fourier fast spin echo sequences. Results: Due to the pattern in which the relaxation properties of tissues are found to vary over B{sub 0} field (specifically the T{sub 1} time), there was always an improved CNR at lower fields compared to linear dependency. Further, in some tumor sites, the CNR at lower fields was found to be comparable to, or sometimes higher than those at higher fields (i.e., bSSFP CNR for glioma, kidney, and liver tumors). Conclusions: In terms of CNR, lower B{sub 0} fields have been shown to perform as well or better than higher fields for some tumor sites due to superior T{sub 1} contrast. In other sites this effect was less pronounced, reversing the CNR advantage. This complex relationship between CNR and B{sub 0} reveals both low and high magnetic fields as viable options for tumor tracking in MRI/radiotherapy hybrids.« less

RTM simulations and experiments for fiber-reinforced turbine blades forming

NASA Astrophysics Data System (ADS)

Nguyen, Tuan Linh; Marchand, Christophe

2018-05-01

The one-shot (full part) forming of tidal turbine blades by RTM (Resin Transfer Molding) process is a complex process due to the complexity of reinforcements and geometry of blades. In this work, beside the experimental tests which have been realized using IRT JV high capacity machines, the RTM simulations using Moldex3D RTM software have been carried out. First of all, simulations have been done on a 1/7th scale part in order to determine the best injection strategy. Different tested strategies vary by the disposition of injection points (Inlet)/vacuum points (Outlet). Then, the chosen strategy has been applied on the full scale part (˜ 7m length) of high thickness with more complex reinforcement draping. In both cases, the stage of meshing is important to take into account the draping plan with different fiber orientation and fiber types. Attention should be paid on the neck of the blade as the structure of reinforcement changes. A sensitivity study of different parameters (permeability, pressure, temperature) has been then done to understand their influence on the injection time. The permeability which lies to the choice of reinforcement type and fiber volume fraction plays an important role. As the thickness of the part is high, an experimental campaign for measuring the 3D permeability is required. Among the process controllable parameters, the pressure seems the fastest way to reduce the injection time. However, increasing the injection pressure (or the vacuum) could deform the reinforcement. Moreover, the maximal pressure depends on the machine capacity. The influence of temperature shows the thermo-dependence of resin viscosity, the injection time thus decreases as the temperature increases. Nevertheless, the gel time is more limited for injection stage if the resin is heated too much.

Spatiotemporal model of Kīlauea's summit magmatic system inferred from InSAR time series and geometry-free time-dependent source inversion

NASA Astrophysics Data System (ADS)

Zhai, Guang; Shirzaei, Manoochehr

2016-07-01

Kīlauea volcano, Hawai`i Island, has a complex magmatic system including summit reservoirs and rift zones. Kinematic models of the summit reservoir have so far been limited to first-order analytical solutions with predetermined geometry. To explore the complex geometry and kinematics of the summit reservoir, we apply a multitrack wavelet-based InSAR (interferometric synthetic aperture radar) algorithm and a novel geometry-free time-dependent modeling scheme. To map spatiotemporally distributed surface deformation signals over Kīlauea's summit, we process synthetic aperture radar data sets from two overlapping tracks of the Envisat satellite, including 100 images during the period 2003-2010. Following validation against Global Positioning System data, we invert the surface deformation time series to constrain the spatiotemporal evolution of the magmatic system without any prior knowledge of the source geometry. The optimum model is characterized by a spheroidal and a tube-like zone of volume change beneath the summit and the southwest rift zone at 2-3 km depth, respectively. To reduce the model dimension, we apply a principal component analysis scheme, which allows for the identification of independent reservoirs. The first three PCs, explaining 99% (63.8%, 28.5%, and 6.6%, respectively) of the model, include six independent reservoirs with a complex interaction suggested by temporal analysis. The data and model presented here, in agreement with earlier studies, improve the understanding of Kīlauea's plumbing system through enhancing the knowledge of temporally variable magma supply, storage, and transport beneath the summit, and verify the link between summit magmatic activity, seismicity, and rift intrusions.

Synaptopodin couples epithelial contractility to α-actinin-4–dependent junction maturation

PubMed Central

Kannan, Nivetha

2015-01-01

The epithelial junction experiences mechanical force exerted by endogenous actomyosin activities and from interactions with neighboring cells. We hypothesize that tension generated at cell–cell adhesive contacts contributes to the maturation and assembly of the junctional complex. To test our hypothesis, we used a hydraulic apparatus that can apply mechanical force to intercellular junction in a confluent monolayer of cells. We found that mechanical force induces α-actinin-4 and actin accumulation at the cell junction in a time- and tension-dependent manner during junction development. Intercellular tension also induces α-actinin-4–dependent recruitment of vinculin to the cell junction. In addition, we have identified a tension-sensitive upstream regulator of α-actinin-4 as synaptopodin. Synaptopodin forms a complex containing α-actinin-4 and β-catenin and interacts with myosin II, indicating that it can physically link adhesion molecules to the cellular contractile apparatus. Synaptopodin depletion prevents junctional accumulation of α-actinin-4, vinculin, and actin. Knockdown of synaptopodin and α-actinin-4 decreases the strength of cell–cell adhesion, reduces the monolayer permeability barrier, and compromises cellular contractility. Our findings underscore the complexity of junction development and implicate a control process via tension-induced sequential incorporation of junctional components. PMID:26504173

Quantum Private Queries

NASA Astrophysics Data System (ADS)

Giovannetti, Vittorio; Lloyd, Seth; Maccone, Lorenzo

2008-06-01

We propose a cheat sensitive quantum protocol to perform a private search on a classical database which is efficient in terms of communication complexity. It allows a user to retrieve an item from the database provider without revealing which item he or she retrieved: if the provider tries to obtain information on the query, the person querying the database can find it out. The protocol ensures also perfect data privacy of the database: the information that the user can retrieve in a single query is bounded and does not depend on the size of the database. With respect to the known (quantum and classical) strategies for private information retrieval, our protocol displays an exponential reduction in communication complexity and in running-time computational complexity.

Krylov Subspace Methods for Complex Non-Hermitian Linear Systems. Thesis

NASA Technical Reports Server (NTRS)

Freund, Roland W.

1991-01-01

We consider Krylov subspace methods for the solution of large sparse linear systems Ax = b with complex non-Hermitian coefficient matrices. Such linear systems arise in important applications, such as inverse scattering, numerical solution of time-dependent Schrodinger equations, underwater acoustics, eddy current computations, numerical computations in quantum chromodynamics, and numerical conformal mapping. Typically, the resulting coefficient matrices A exhibit special structures, such as complex symmetry, or they are shifted Hermitian matrices. In this paper, we first describe a Krylov subspace approach with iterates defined by a quasi-minimal residual property, the QMR method, for solving general complex non-Hermitian linear systems. Then, we study special Krylov subspace methods designed for the two families of complex symmetric respectively shifted Hermitian linear systems. We also include some results concerning the obvious approach to general complex linear systems by solving equivalent real linear systems for the real and imaginary parts of x. Finally, numerical experiments for linear systems arising from the complex Helmholtz equation are reported.

Early zygote-specific nuclease in mitochondria of the true slime mold Physarum polycephalum.

PubMed

Moriyama, Yohsuke; Yamazaki, Tomokazu; Nomura, Hideo; Sasaki, Narie; Kawano, Shigeyuki

2005-11-01

The active, selective digestion of mtDNA from one parent is a possible molecular mechanism for the uniparental inheritance of mtDNA. In Physarum polycephalum, mtDNA is packed by DNA-binding protein Glom, which packs mtDNA into rod-shaped mt-nucleoids. After the mating, mtDNA from one parent is selectively digested, and the Glom began to disperse. Dispersed Glom was retained for at least 6 h after mtDNA digestion, but disappeared completely by about 12 h after mixing two strains. We identified two novel nucleases using DNA zymography with native-PAGE and SDS-PAGE. One is a Ca2+-dependent, high-molecular-weight nuclease complex (about 670 kDa), and the other is a Mn2+-dependent, high-molecular-weight nuclease complex (440-670 kDa); the activity of the latter was detected as a Mn2+-dependent, 13-kDa DNase band on SDS-PAGE. All mitochondria isolated from myxamoebae had mt-nucleoids, whereas half of the mitochondria isolated from the zygotes at 12 h after mixing had lost the mt-nucleoids. The activity of the Mn2+-dependent nuclease in the isolated mitochondria was detected at least 8 h after mixing of two strains. The timing and localization of the Mn2+-dependent DNase activity matched the selective digestion of mtDNA.

Think spatial: the representation in mental rotation is nonvisual.

PubMed

Liesefeld, Heinrich R; Zimmer, Hubert D

2013-01-01

For mental rotation, introspection, theories, and interpretations of experimental results imply a certain type of mental representation, namely, visual mental images. Characteristics of the rotated representation can be examined by measuring the influence of stimulus characteristics on rotational speed. If the amount of a given type of information influences rotational speed, one can infer that it was contained in the rotated representation. In Experiment 1, rotational speed of university students (10 men, 11 women) was found to be influenced exclusively by the amount of represented orientation-dependent spatial-relational information but not by orientation-independent spatial-relational information, visual complexity, or the number of stimulus parts. As information in mental-rotation tasks is initially presented visually, this finding implies that at some point during each trial, orientation-dependent information is extracted from visual information. Searching for more direct evidence for this extraction, we recorded the EEG of another sample of university students (12 men, 12 women) during mental rotation of the same stimuli. In an early time window, the observed working memory load-dependent slow potentials were sensitive to the stimuli's visual complexity. Later, in contrast, slow potentials were sensitive to the amount of orientation-dependent information only. We conclude that only orientation-dependent information is contained in the rotated representation. (PsycINFO Database Record (c) 2013 APA, all rights reserved).

IGF-1-dependent subunit communication of the IGF-1 holoreceptor: Interactions between. alpha. beta. heterodimeric receptor halves

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

Wilden, P.A.; Treadway, J.L.; Morrison, B.D.

1989-12-12

Examination of {sup 125}I-IGF-1 affinity cross-linking and {beta}-subunit autophosphorylation has indicated that IGF-1 induces a covalent association of isolated {alpha}{beta} heterodimeric IGF-1 receptors into an {alpha}{sub 2}{beta}{sub 2} heterotetrameric state, in a similar manner to that observed for the insulin receptor. The formation of the {alpha}{sub 2}{beta}{sub 2} heterotetrameric IGF-1 receptor complex from the partially purified {alpha}{beta} heterodimers was time dependent with half-maximal formation in approximately 30 min at saturating IGF-1 concentrations. The IGF-1-dependent association of the partially purified {alpha}{beta} heterodimers into an {alpha}{sub 2}{beta}{sub 2} heterotetrameric state was specific for the IGF-1 receptors since IGF-1 was unable to stimulatemore » the protein kinase activity of the purified {alpha}{beta} heterodimeric insulin receptor complex. Incubation of the {alpha}{sub 2}{beta}{sub 2} heterotetrameric IGF-1 holoreceptor with the specific sulfhydryl agent iodoacetamide (IAN) did not alter {sup 125}I-IGF-1 binding or IGF-1 stimulation of protein kinase activity. However, IAN treatment of the {alpha}{beta} heterodimeric IGF-1 receptors inhibited the IGF-1 dependent covalent formation of the disulfide-linked {alpha}{sub 2}{beta}{sub 2} heterotetrameric complex. These data indicate that IGF-1 induces the covalent association of isolated {alpha}{beta} heterodimeric IGF-1 receptor complexes into a disulfide-linked {alpha}{sub 2}{beta}{sub 2} heterotetrameric state whereas Mn/MgATP induces a noncovalent association. Therefore, unlike the insulin receptor in which noncovalent association is sufficient for kinase activation, only the covalent assembly of the IGF-1 receptor {alpha}{beta} heterodimers into the {alpha}{sub 2}{beta}{sub 2} heterotetrameric holoreceptor complex is associated with ligand-stimulated protein kinase activation.« less

Structure dependent selective efficacy of pyridine and pyrrole based Cu(II) Schiff base complexes towards in vitro cytotoxicity, apoptosis and DNA-bases binding in ground and excited state.

PubMed

Koley Seth, Banabithi; Saha, Arpita; Haldar, Srijan; Chakraborty, Partha Pratim; Saha, Partha; Basu, Samita

2016-09-01

This work highlights a systematic and comparative study of the structure-dependent influence of a series of biologically active Cu(II) Schiff base complexes (CSCs) on their in vitro cytotoxicity, apoptosis and binding with polymeric DNA-bases in ground and photo-excited states. The structure-activity relationship of the closely resembled CSCs towards in vitro cytotoxicity and apoptosis against cervical cancerous HeLa and normal human diploid WI-38 cell lines has been investigated by MTT assay and FACS techniques respectively. The steady-state and time-resolved spectroscopic studies have also been carried out to explore the selective binding affinities of the potential complexes towards different polymeric nucleic acid bases (poly d(A), poly d(T), poly d(G), poly d(C), Poly d(G)-Poly d(C)), which enlighten the knowledge regarding their ability in controlling the structure and medium dependent interactions in 'ground' and 'excited' states. The pyridine containing water soluble complexes (CuL(1) and CuL(3)) are much more cytotoxic than the corresponding pyrrole counterparts (CuL(2) and CuL(4)). Moreover the acidic hydrogens in CuL(1) increase its cytotoxicity much more than methyl substitution as in CuL(3). The results of MTT assay and double staining FACS experiments indicate selective inhibition of cell growth (cell viability 39% (HeLa) versus 85% (WI-38)) and occurrence of apoptosis rather than necrosis. The ground state binding of CuL(1) with polymeric DNA bases, especially with guanine rich DNA (Kb=6.41±0.122×10(5)), that enhances its cytotoxic activity, is further confirmed from its binding isotherms. On the other hand the pyrrole substituted CuL(4) complex exhibits the structure and medium dependent selective electron-transfer in triplet state as observed in laser flash photolysis studies followed by magnetic field (MF) effect. Copyright © 2016 Elsevier B.V. All rights reserved.

Interacting particle systems in time-dependent geometries

NASA Astrophysics Data System (ADS)

Ali, A.; Ball, R. C.; Grosskinsky, S.; Somfai, E.

2013-09-01

Many complex structures and stochastic patterns emerge from simple kinetic rules and local interactions, and are governed by scale invariance properties in combination with effects of the global geometry. We consider systems that can be described effectively by space-time trajectories of interacting particles, such as domain boundaries in two-dimensional growth or river networks. We study trajectories embedded in time-dependent geometries, and the main focus is on uniformly expanding or decreasing domains for which we obtain an exact mapping to simple fixed domain systems while preserving the local scale invariance properties. This approach was recently introduced in Ali et al (2013 Phys. Rev. E 87 020102(R)) and here we provide a detailed discussion on its applicability for self-affine Markovian models, and how it can be adapted to self-affine models with memory or explicit time dependence. The mapping corresponds to a nonlinear time transformation which converges to a finite value for a large class of trajectories, enabling an exact analysis of asymptotic properties in expanding domains. We further provide a detailed discussion of different particle interactions and generalized geometries. All our findings are based on exact computations and are illustrated numerically for various examples, including Lévy processes and fractional Brownian motion.

Prostate-specific membrane antigen (PSMA) assembles a macromolecular complex regulating growth and survival of prostate cancer cells “in vitro” and correlating with progression “in vivo”

PubMed Central

Brunelli, Matteo; Martignoni, Guido; Munari, Enrico; Moiso, Enrico; Fracasso, Giulio; Cestari, Tiziana; Naim, Hassan Y.; Bronte, Vincenzo; Colombatti, Marco; Ramarli, Dunia

2016-01-01

The expression of Prostate Specific-Membrane Antigen (PSMA) increases in high-grade prostate carcinoma envisaging a role in growth and progression. We show here that clustering PSMA at LNCaP or PC3-PSMA cell membrane activates AKT and MAPK pathways thus promoting proliferation and survival. PSMA activity was dependent on the assembly of a macromolecular complex including filamin A, beta1 integrin, p130CAS, c-Src and EGFR. Within this complex beta1 integrin became activated thereby inducing a c-Src-dependent EGFR phosphorylation at Y1086 and Y1173 EGF-independent residues. Silencing or blocking experiments with drugs demonstrated that all the complex components were required for full PSMA-dependent promotion of cell growth and/or survival in 3D culture, but that p130CAS and EGFR exerted a major role. All PSMA complex components were found assembled in multiple samples of two high-grade prostate carcinomas and associated with EGFR phosphorylation at Y1086. The expression of p130CAS and pEGFRY1086 was thus analysed by tissue micro array in 16 castration-resistant prostate carcinomas selected from 309 carcinomas and stratified from GS 3+4 to GS 5+5. Patients with Gleason Score ≤5 resulted negative whereas those with GS≥5 expressed p130CAS and pEGFRY1086 in 75% and 60% of the cases, respectively. Collectively, our results demonstrate for the first time that PSMA recruits a functionally active complex which is present in high-grade patients. In addition, two components of this complex, p130CAS and the novel pEGFRY1086, correlate with progression in castration-resistant patients and could be therefore useful in therapeutic or surveillance strategies of these patients. PMID:27713116

Microtubule-dependent regulation of mitotic protein degradation

PubMed Central

Song, Ling; Craney, Allison; Rape, Michael

2014-01-01

Accurate cell division depends on tightly regulated ubiquitylation events catalyzed by the anaphase-promoting complex. Among its many substrates, the APC/C triggers the degradation of proteins that stabilize the mitotic spindle, and loss or accumulation of such spindle assembly factors can result in aneuploidy and cancer. Although critical for cell division, it has remained poorly understood how the timing of spindle assembly factor degradation is established during mitosis. Here, we report that active spindle assembly factors are protected from APC/C-dependent degradation by microtubules. In contrast, those molecules that are not bound to microtubules are highly susceptible to proteolysis and turned over immediately after APC/C-activation. The correct timing of spindle assembly factor degradation, as achieved by this regulatory circuit, is required for accurate spindle structure and function. We propose that the localized stabilization of APC/C-substrates provides a mechanism for the selective disposal of cell cycle regulators that have fulfilled their mitotic roles. PMID:24462202

Time-dependence of the holographic spectral function: diverse routes to thermalisation

DOE PAGES

Banerjee, Souvik; Ishii, Takaaki; Joshi, Lata Kh; ...

2016-08-08

Here, we develop a new method for computing the holographic retarded propagator in generic (non-) equilibrium states using the state/geometry map. We check that our method reproduces the thermal spectral function given by the Son-Starinets prescription. The time-dependence of the spectral function of a relevant scalar operator is studied in a class of non-equilibrium states. The latter are represented by AdS-Vaidya geometries with an arbitrary parameter characterising the timescale for the dual state to transit from an initial thermal equilibrium to another due to a homogeneous quench. For long quench duration, the spectral function indeed follows the thermal form atmore » the instantaneous effective temperature adiabatically, although with a slight initial time delay and a bit premature thermalisation. At shorter quench durations, several new non-adiabatic features appear: (i) time-dependence of the spectral function is seen much before than that in the effective temperature (advanced time-dependence), (ii) a big transfer of spectral weight to frequencies greater than the initial temperature occurs at an intermediate time (kink formation) and (iii) new peaks with decreasing amplitudes but in greater numbers appear even after the effective temperature has stabilised (persistent oscillations). We find four broad routes to thermalisation for lower values of spatial momenta. At higher values of spatial momenta, kink formations and persistent oscillations are suppressed, and thermalisation time decreases. The general thermalisation pattern is globally top-down, but a closer look reveals complexities.« less

Modulation of learning and memory by the targeted deletion of the circadian clock gene Bmal1 in forebrain circuits

PubMed Central

Snider, Kaitlin H.; Dziema, Heather; Aten, Sydney; Loeser, Jacob; Norona, Frances E.; Hoyt, Kari; Obrietan, Karl

2017-01-01

A large body of literature has shown that the disruption of circadian clock timing has profound effects on mood, memory and complex thinking. Central to this time keeping process is the master circadian pacemaker located within the suprachiasmatic nucleus (SCN). Of note, within the central nervous system, clock timing is not exclusive to the SCN, but rather, ancillary oscillatory capacity has been detected in a wide range of cell types and brain regions, including forebrain circuits that underlie complex cognitive processes. These observations raise questions about the hierarchical and functional relationship between the SCN and forebrain oscillators, and, relatedly, about the underlying clock-gated synaptic circuitry that modulates cognition. Here, we utilized a clock knockout strategy in which the essential circadian timing gene Bmal1 was selectively deleted from excitatory forebrain neurons, whilst the SCN clock remained intact, to test the role of forebrain clock timing in learning, memory, anxiety, and behavioral despair. With this model system, we observed numerous effects on hippocampus-dependent measures of cognition. Mice lacking forebrain Bmal1 exhibited deficits in both acquisition and recall on the Barnes maze. Notably, loss of forebrain Bmal1 abrogated time-of-day dependent novel object location memory. However, the loss of Bmal1 did not alter performance on the elevated plus maze, open field assay, and tail suspension test, indicating that this phenotype specifically impairs cognition but not affect. Together, these data suggest that forebrain clock timing plays a critical role in shaping the efficiency of learning and memory retrieval over the circadian day. PMID:27091299

Extraction of temporally correlated features from dynamic vision sensors with spike-timing-dependent plasticity.

PubMed

Bichler, Olivier; Querlioz, Damien; Thorpe, Simon J; Bourgoin, Jean-Philippe; Gamrat, Christian

2012-08-01

A biologically inspired approach to learning temporally correlated patterns from a spiking silicon retina is presented. Spikes are generated from the retina in response to relative changes in illumination at the pixel level and transmitted to a feed-forward spiking neural network. Neurons become sensitive to patterns of pixels with correlated activation times, in a fully unsupervised scheme. This is achieved using a special form of Spike-Timing-Dependent Plasticity which depresses synapses that did not recently contribute to the post-synaptic spike activation, regardless of their activation time. Competitive learning is implemented with lateral inhibition. When tested with real-life data, the system is able to extract complex and overlapping temporally correlated features such as car trajectories on a freeway, after only 10 min of traffic learning. Complete trajectories can be learned with a 98% detection rate using a second layer, still with unsupervised learning, and the system may be used as a car counter. The proposed neural network is extremely robust to noise and it can tolerate a high degree of synaptic and neuronal variability with little impact on performance. Such results show that a simple biologically inspired unsupervised learning scheme is capable of generating selectivity to complex meaningful events on the basis of relatively little sensory experience. Copyright © 2012 Elsevier Ltd. All rights reserved.

Formal methods for dependable real-time systems

NASA Technical Reports Server (NTRS)

Rushby, John

1993-01-01

The motivation for using formal methods to specify and reason about real time properties is outlined and approaches that were proposed and used are sketched. The formal verifications of clock synchronization algorithms are concluded as showing that mechanically supported reasoning about complex real time behavior is feasible. However, there was significant increase in the effectiveness of verification systems since those verifications were performed, at it is to be expected that verifications of comparable difficulty will become fairly routine. The current challenge lies in developing perspicuous and economical approaches to the formalization and specification of real time properties.

Minimization of Dependency Length in Written English

ERIC Educational Resources Information Center

Temperley, David

2007-01-01

Gibson's Dependency Locality Theory (DLT) [Gibson, E. 1998. "Linguistic complexity: locality of syntactic dependencies." "Cognition," 68, 1-76; Gibson, E. 2000. "The dependency locality theory: A distance-based theory of linguistic complexity." In A. Marantz, Y. Miyashita, & W. O'Neil (Eds.), "Image,…

Comparison of different substrates for laser-induced electron transfer desorption/ionization of metal complexes

NASA Astrophysics Data System (ADS)

Grechnikov, A. A.; Georgieva, V. B.; Donkov, N.; Borodkov, A. S.; Pento, A. V.; Raicheva, Z. G.; Yordanov, Tc A.

2016-03-01

Four different substrates, namely, graphite, tungsten, amorphous silicon (α-Si) and titanium dioxide (TiO2) films, were compared in view of the laser-induced electron transfer desorption/ionization (LETDI) of metal coordination complexes. A rhenium complex with 8-mercaptoquinoline, a copper complex with diphenylthiocarbazone and chlorophyll A were studied as the test analytes. The dependencies of the ion yield and the surface temperature on the incident radiation fluence were investigated experimentally and theoretically. The temperature was estimated using the numerical solution of a one-dimensional heat conduction problem with a heat source distributed in time and space. It was found that at the same temperature, the ion yield from the different substrates varies in the range of three orders of magnitude. The direct comparison of all studied substrates revealed that LETDI from the TiO2 and α-Si films offer a better choice for producing molecular ions of metal coordination complexes.

Lateral release of proteins from the TOM complex into the outer membrane of mitochondria.

PubMed

Harner, Max; Neupert, Walter; Deponte, Marcel

2011-07-15

The TOM complex of the outer membrane of mitochondria is the entry gate for the vast majority of precursor proteins that are imported into the mitochondria. It is made up by receptors and a protein conducting channel. Although precursor proteins of all subcompartments of mitochondria use the TOM complex, it is not known whether its channel can only mediate passage across the outer membrane or also lateral release into the outer membrane. To study this, we have generated fusion proteins of GFP and Tim23 which are inserted into the inner membrane and, at the same time, are spanning either the TOM complex or are integrated into the outer membrane. Our results demonstrate that the TOM complex, depending on sequence determinants in the precursors, can act both as a protein conducting pore and as an insertase mediating lateral release into the outer membrane.

AST: Activity-Security-Trust driven modeling of time varying networks.

PubMed

Wang, Jian; Xu, Jiake; Liu, Yanheng; Deng, Weiwen

2016-02-18

Network modeling is a flexible mathematical structure that enables to identify statistical regularities and structural principles hidden in complex systems. The majority of recent driving forces in modeling complex networks are originated from activity, in which an activity potential of a time invariant function is introduced to identify agents' interactions and to construct an activity-driven model. However, the new-emerging network evolutions are already deeply coupled with not only the explicit factors (e.g. activity) but also the implicit considerations (e.g. security and trust), so more intrinsic driving forces behind should be integrated into the modeling of time varying networks. The agents undoubtedly seek to build a time-dependent trade-off among activity, security, and trust in generating a new connection to another. Thus, we reasonably propose the Activity-Security-Trust (AST) driven model through synthetically considering the explicit and implicit driving forces (e.g. activity, security, and trust) underlying the decision process. AST-driven model facilitates to more accurately capture highly dynamical network behaviors and figure out the complex evolution process, allowing a profound understanding of the effects of security and trust in driving network evolution, and improving the biases induced by only involving activity representations in analyzing the dynamical processes.

Fitting stress relaxation experiments with fractional Zener model to predict high frequency moduli of polymeric acoustic foams

NASA Astrophysics Data System (ADS)

Guo, Xinxin; Yan, Guqi; Benyahia, Lazhar; Sahraoui, Sohbi

2016-11-01

This paper presents a time domain method to determine viscoelastic properties of open-cell foams on a wide frequency range. This method is based on the adjustment of the stress-time relationship, obtained from relaxation tests on polymeric foams' samples under static compression, with the four fractional derivatives Zener model. The experimental relaxation function, well described by the Mittag-Leffler function, allows for straightforward prediction of the frequency-dependence of complex modulus of polyurethane foams. To show the feasibility of this approach, complex shear moduli of the same foams were measured in the frequency range between 0.1 and 16 Hz and at different temperatures between -20 °C and 20 °C. A curve was reconstructed on the reduced frequency range (0.1 Hz-1 MHz) using the time-temperature superposition principle. Very good agreement was obtained between experimental complex moduli values and the fractional Zener model predictions. The proposed time domain method may constitute an improved alternative to resonant and non-resonant techniques often used for dynamic characterization of polymers for the determination of viscoelastic moduli on a broad frequency range.

Parametric output-only identification of time-varying structures using a kernel recursive extended least squares TARMA approach

NASA Astrophysics Data System (ADS)

Ma, Zhi-Sai; Liu, Li; Zhou, Si-Da; Yu, Lei; Naets, Frank; Heylen, Ward; Desmet, Wim

2018-01-01

The problem of parametric output-only identification of time-varying structures in a recursive manner is considered. A kernelized time-dependent autoregressive moving average (TARMA) model is proposed by expanding the time-varying model parameters onto the basis set of kernel functions in a reproducing kernel Hilbert space. An exponentially weighted kernel recursive extended least squares TARMA identification scheme is proposed, and a sliding-window technique is subsequently applied to fix the computational complexity for each consecutive update, allowing the method to operate online in time-varying environments. The proposed sliding-window exponentially weighted kernel recursive extended least squares TARMA method is employed for the identification of a laboratory time-varying structure consisting of a simply supported beam and a moving mass sliding on it. The proposed method is comparatively assessed against an existing recursive pseudo-linear regression TARMA method via Monte Carlo experiments and shown to be capable of accurately tracking the time-varying dynamics. Furthermore, the comparisons demonstrate the superior achievable accuracy, lower computational complexity and enhanced online identification capability of the proposed kernel recursive extended least squares TARMA approach.

Evidence for differential changes of junctional complex proteins in murine neurocysticercosis dependent upon CNS vasculature.

PubMed

Alvarez, Jorge I; Teale, Judy M

2007-09-12

The delicate balance required to maintain homeostasis of the central nervous system (CNS) is controlled by the blood-brain barrier (BBB). Upon injury, the BBB is disrupted compromising the CNS. BBB disruption has been represented as a uniform event. However, our group has shown in a murine model of neurocysticercosis (NCC) that BBB disruption varies depending upon the anatomical site/vascular bed analyzed. In this study further understanding of the mechanisms of BBB disruption was explored in blood vessels located in leptomeninges (pial vessels) and brain parenchyma (parenchymal vessels) by examining the expression of junctional complex proteins in murine brain infected with Mesocestoides corti. Both pial and parenchymal vessels from mock infected animals showed significant colocalization of junctional proteins and displayed an organized architecture. Upon infection, the patterned organization was disrupted and in some cases, particular tight junction and adherens junction proteins were undetectable or appeared to be undergoing proteolysis. The extent and timing of these changes differed between both types of vessels (pial vessel disruption within days versus weeks for parenchymal vessels). To approach potential mechanisms, the expression and activity of matrix metalloproteinase-9 (MMP-9) were evaluated by in situ zymography. The results indicated an increase in MMP-9 activity at sites of BBB disruption exhibiting leukocyte infiltration. Moreover, the timing of MMP activity in pial and parenchymal vessels correlated with the timing of permeability disruption. Thus, breakdown of the BBB is a mutable process despite the similar structure of the junctional complex between pial and parenchymal vessels and involvement of MMP activity.

Force spectroscopy of quadruple H-bonded dimers by AFM: dynamic bond rupture and molecular time-temperature superposition.

PubMed

Zou, Shan; Schönherr, Holger; Vancso, G Julius

2005-08-17

We report on the application of the time-temperature superposition principle to supramolecular bond-rupture forces on the single-molecule level. The construction of force-loading rate master curves using atomic force microscopy (AFM)-based single-molecule force spectroscopy (SMFS) experiments carried out in situ at different temperatures allows one to extend the limited range of the experimentally accessible loading rates and hence to cross from thermodynamic nonequilibrium to quasi-equilibrium states. The approach is demonstrated for quadruple H-bonded ureido-4[1H]-pyrimidinone (UPy) moieties studied by variable-temperature SMFS in organic media. The unbinding forces of single quadruple H-bonding (UPy)2 complexes, which were identified based on a polymeric spacer strategy, were found to depend on the loading rate in the range of 5 nN/s to 500 nN/s at 301 K in hexadecane. By contrast, these rupture forces were independent of the loading rate from 5 to 200 nN/s at 330 K. These results indicate that the unbinding behavior of individual supramolecular complexes can be directly probed under both thermodynamic nonequilibrium and quasi-equilibrium conditions. On the basis of the time-temperature superposition principle, a master curve was constructed for a reference temperature of 301 K, and the crossover force (from loading-rate independent to -dependent regimes) was determined as approximately 145 pN (at a loading rate of approximately 5.6 nN/s). This approach significantly broadens the accessible loading-rate range and hence provides access to fine details of potential energy landscape of supramolecular complexes based on SMFS experiments.

Active control of complex, multicomponent self-assembly processes

NASA Astrophysics Data System (ADS)

Schulman, Rebecca

The kinetics of many complex biological self-assembly processes such as cytoskeletal assembly are precisely controlled by cells. Spatiotemporal control over rates of filament nucleation, growth and disassembly determine how self-assembly occurs and how the assembled form changes over time. These reaction rates can be manipulated by changing the concentrations of the components needed for assembly by activating or deactivating them. I will describe how we can use these principles to design driven self-assembly processes in which we assemble and disassemble multiple types of components to create micron-scale networks of semiflexible filaments assembled from DNA. The same set of primitive components can be assembled into many different, structures depending on the concentrations of different components and how designed, DNA-based chemical reaction networks manipulate these concentrations over time. These chemical reaction networks can in turn interpret environmental stimuli to direct complex, multistage response. Such a system is a laboratory for understanding complex active material behaviors, such as metamorphosis, self-healing or adaptation to the environment that are ubiquitous in biological systems but difficult to quantitatively characterize or engineer.

Complex home care: Part I--Utilization and costs to families for health care services each year.

PubMed

Piamjariyakul, Ubolrat; Ross, Vicki M; Yadrich, Donna Macan; Williams, Arthur R; Howard, Lyn; Smith, Carol E

2010-01-01

As many as 120 persons per million people in the United States are dependent on the lifelong, complex, technology-based care of home parenteral nutrition (HPN) infusions. However, data for costs paid by families for HPN-related health care services and for non-reimbursed expenditures are rarely tabulated and most often underestimated. The goals of this study were to describe health care services used by families to manage HPN, report the frequency of each service used annually, and estimate the average annual non-reimbursed costs to families for these health services. The numerous and varied types of services reported and the time required to coordinate and access HPN services illustrates the challenges faced by patients and their family caregivers. The lack of a coordinated and efficient system for delivering complex chronic care results in poorer outcomes for HPN patients and their families on-reimbursed costs and the extensive amount of time required to coordinate multi-professional services negatively impacts the clinical outcomes and quality of life of complex chronic home care.

The kinetics of lanthanide complexation by EDTA and DTPA in lactate media.

PubMed

Nash, K L; Brigham, D; Shehee, T C; Martin, A

2012-12-28

The interaction of trivalent lanthanide and actinide cations with polyaminopolycarboxylic acid complexing agents in lactic acid buffer systems is an important feature of the chemistry of the TALSPEAK process for the separation of trivalent actinides from lanthanides. To improve understanding of metal ion coordination chemistry in this process, the results of an investigation of the kinetics of lanthanide complexation by ethylenediamine-N,N,N',N'-tetraacetic acid (EDTA) and diethylenetriamine-N,N,N',N'',N''-pentaacetic acid (DTPA) in 0.3 M lactic acid/0.3 M ionic strength solution are reported. Progress of the reaction was monitored using the distinctive visible spectral changes attendant to lanthanide complexation by the colorimetric indicator ligand Arsenazo III, which enables the experiment but plays no mechanistic role. Under the conditions of these experiments, the reactions occur in a time regime suitable for study by stopped-flow spectrophotometric techniques. Experiments have been conducted as a function of EDTA/DTPA ligand concentration, total lactic acid concentration, and pH. The equilibrium perturbation reaction proceeds as a first order approach to equilibrium over a wide range of conditions, allowing the simultaneous determination of complex formation and dissociation rate constants. The rate of the complexation reaction has been determined for the entire lanthanide series (except Pm(3+)). The predominant pathway for lanthanide-EDTA and lanthanide-DTPA dissociation is inversely dependent on the total lactate concentration; the complex formation reaction demonstrates a direct dependence on [H(+)]. Unexpectedly, the rate of the complex formation reaction is seen in both ligand systems to be fastest for Gd(3+). Correlation of these results indicates that in 0.3 M lactate solutions the exchange of lanthanide ions between lactate complexes and the polyaminopolycarboxylate govern the process.

Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

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

He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui

2016-07-21

The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductancemore » observed in recent experiments.« less

Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor-acceptor-donor type molecules.

PubMed

Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui

2017-06-21

Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor-acceptor-donor type molecules. These molecules display a wide range of fluorescence quantum yields and triplet yields, making them excellent candidates for testing the validity of these diagnostic tools. We believe that these tools are cost-effective and can be applied to structurally similar organic chromophores to predict/explain the trends of intersystem crossing, and thus fluorescence quantum yields and triplet yields without the use of complex and expensive multireference configuration interaction or multireference pertubation theory methods.

Alkali Metal Ion Complexes with Phosphates, Nucleotides, Amino Acids, and Related Ligands of Biological Relevance. Their Properties in Solution.

PubMed

Crea, Francesco; De Stefano, Concetta; Foti, Claudia; Lando, Gabriele; Milea, Demetrio; Sammartano, Silvio

2016-01-01

Alkali metal ions play very important roles in all biological systems, some of them are essential for life. Their concentration depends on several physiological factors and is very variable. For example, sodium concentrations in human fluids vary from quite low (e.g., 8.2 mmol dm(-3) in mature maternal milk) to high values (0.14 mol dm(-3) in blood plasma). While many data on the concentration of Na(+) and K(+) in various fluids are available, the information on other alkali metal cations is scarce. Since many vital functions depend on the network of interactions occurring in various biofluids, this chapter reviews their complex formation with phosphates, nucleotides, amino acids, and related ligands of biological relevance. Literature data on this topic are quite rare if compared to other cations. Generally, the stability of alkali metal ion complexes of organic and inorganic ligands is rather low (usually log K < 2) and depends on the charge of the ligand, owing to the ionic nature of the interactions. At the same time, the size of the cation is an important factor that influences the stability: very often, but not always (e.g., for sulfate), it follows the trend Li(+) > Na(+) > K(+) > Rb(+) > Cs(+). For example, for citrate it is: log K ML = 0.88, 0.80, 0.48, 0.38, and 0.13 at 25 °C and infinite dilution. Some considerations are made on the main aspects related to the difficulties in the determination of weak complexes. The importance of the alkali metal ion complexes was also studied in the light of modelling natural fluids and in the use of these cations as probes for different processes. Some empirical relationships are proposed for the dependence of the stability constants of Na(+) complexes on the ligand charge, as well as for correlations among log K values of NaL, KL or LiL species (L = generic ligand).

Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

PubMed

Holland, Jason P; Green, Jennifer C

2010-04-15

The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) < 3.5% and epsilon(SF) values close to unity (>0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

Management of vesicovaginal fistula: An experience of 52 cases with a rationalized algorithm for choosing the transvaginal or transabdominal approach

PubMed Central

Kapoor, Rakesh; Ansari, M. S.; Singh, Pratipal; Gupta, Parag; Khurana, Naval; Mandhani, Anil; Dubey, Deepak; Srivastava, Aneesh; Kumar, Anant

2007-01-01

Purpose: We aim to present our experience for the repair of vesicovaginal fistula (VVF) with special reference to surgical approach. Materials and Methods: From January 1999 to June 2005, 52 VVF patients with mean age of 32 years underwent operative treatment. Fistulas were divided into two groups, simple and complex, depending on site, size, etiology and associated anomalies. Simple VVFs were approached through the vaginal route and complex VVFs via the transabdominal route. Patients were evaluated at two to three weeks initially, three-monthly twice and later depending on symptoms. Results: Thirty-two (61.5%) had simple fistulas and 20 (38.5%) complex fistulas. The most common etiology was obstetric trauma in 31 (59.6%) patients, while the second most common cause was post hysterectomy VVF. Thirty-two (61.5%) patients were managed by transvaginal route, of which 17 had supratrigonal and 15 trigonal fistulas. Twenty (38.5%) patients with complex fistulas were managed by abdominal route. The mean blood loss, postoperative pain and mean hospital stay were shorter in transvaginal repair. Eleven (21.2%) patients required ancillary procedures for various other associated anomalies at the time of fistula repair. Three patients failed repair giving a success rate of 94.2%. At a mean follow-up of three years 48 women were sexually active, of these 10 (19.2%) complained of mild to moderate dyspareunia. Conclusion: Most of the simple fistulas irrespective their locations are easily accessible transvaginally while in complex fistulas we recommend the transabdominal approach. Depending on the clinical context both the approaches achieved comparable success rates. PMID:19718291

[Preparation of coated tablets of glycyrrhetic acid-HP-beta-cyclodextrin tablets for colon-specific release].

PubMed

Cui, Qi-Hua; Cui, Jing-Hao; Zhang, Jin-Jin

2008-10-01

To prepare coated tablets of glycyrrhetinic acid and hydroxypropyl-beta-cyclodextrin (GTA-HP-beta-CYD) inclusion complex tablets for colon-specific release. In order to improve the solubility of GTA, the GTA-HP-beta-CYD inclusion complex was prepared by ultrasonic-lyophilization technique and its formation were characterized by X-ray powder diffraction profiles and infrared spectrometry. The effects of inclusion condition on the inclusion efficiency and stability coefficient of inclusion complex were investigated, respectively. After prepared GTA-HP-beta-CYD tablets by powder direct compression, the pH dependant polymer Eudragit III and/or mixed with Eudragit II were used for further coating materials in fluid-bed coater. The influences of coating weight on the GTA release in different pH conditions were evaluated to establish the method for prepering colon specific delivery tablets with pulsed release properties. The formation of inclusion complexes were proved by X-ray powder diffraction profile and phase solubility curve. The effect of pH value of solvent was played critical role on the preparation of GTA- HP-beta-CYD inclusion complex. And the inclusion efficiency of GTA was 9. 3% and the solubility was increased to 54. 6 times at optimized method. The Eudragit III coated GTA- HP-beta-CYD tablets with coating weight 10% and 16% were showed pH dependant colon specific release profiles with slow release rate. The release profile of tablets coated with the mixture of Eudragit II and Eudragit III (1:2) were indicated typical pH dependant colon specific and pulsed release properties while the coating weight was 17%. The preliminary method for preparation of colon specific release tablets containing glycyrrhetinic acid with improved solubility was established for further in vivo therapeutic experiment.

Deuterium kinetic isotope effects on the dissociation of a protein-fatty acid complex in the gas phase.

PubMed

Liu, Lan; Michelsen, Klaus; Kitova, Elena N; Schnier, Paul D; Brown, Alex; Klassen, John S

2012-04-04

Deuterium kinetic isotope effects (KIEs) are reported for the first time for the dissociation of a protein-ligand complex in the gas phase. Temperature-dependent rate constants were measured for the loss of neutral ligand from the deprotonated ions of the 1:1 complex of bovine β-lactoglobulin (Lg) and palmitic acid (PA), (Lg + PA)(n-) → Lg(n-) + PA, at the 6- and 7- charge states. At 25 °C, partial or complete deuteration of the acyl chain of PA results in a measurable inverse KIE for both charge states. The magnitude of the KIEs is temperature dependent, and Arrhenius analysis of the rate constants reveals that deuteration of PA results in a decrease in activation energy. In contrast, there is no measurable deuterium KIE for the dissociation of the (Lg + PA) complex in aqueous solution at pH 8. Deuterium KIEs were calculated using conventional transition-state theory with an assumption of a late dissociative transition state (TS), in which the ligand is free of the binding pocket. The vibrational frequencies of deuterated and non-deuterated PA in the gas phase and in various solvents (n-hexane, 1-chlorohexane, acetone, and water) were established computationally. The KIEs calculated from the corresponding differences in zero-point energies account qualitatively for the observation of an inverse KIE but do not account for the magnitude of the KIEs nor their temperature dependence. It is proposed that the dissociation of the (Lg + PA) complex in aqueous solution also proceeds through a late TS in which the acyl chain is extensively hydrated such that there is no significant differential change in the vibrational frequencies along the reaction coordinate and, consequently, no significant KIE.

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

Benioff, Paul

This paper describes the effects of a complex scalar scaling field on quantum mechanics. The field origin is an extension of the gauge freedom for basis choice in gauge theories to the underlying scalar field. The extension is based on the idea that the value of a number at one space time point does not determine the value at another point. This, combined with the description of mathematical systems as structures of different types, results in the presence of separate number fields and vector spaces as structures, at different space time locations. Complex number structures and vector spaces at eachmore » location are scaled by a complex space time dependent scaling factor. The effect of this scaling factor on several physical and geometric quantities has been described in other work. Here the emphasis is on quantum mechanics of one and two particles, their states and properties. Multiparticle states are also briefly described. The effect shows as a complex, nonunitary, scalar field connection on a fiber bundle description of nonrelativistic quantum mechanics. Here, the lack of physical evidence for the presence of this field so far means that the coupling constant of this field to fermions is very small. It also means that the gradient of the field must be very small in a local region of cosmological space and time. Outside this region, there are no restrictions on the field gradient.« less

Effects of a scalar scaling field on quantum mechanics

DOE PAGES

Benioff, Paul

2016-04-18

This paper describes the effects of a complex scalar scaling field on quantum mechanics. The field origin is an extension of the gauge freedom for basis choice in gauge theories to the underlying scalar field. The extension is based on the idea that the value of a number at one space time point does not determine the value at another point. This, combined with the description of mathematical systems as structures of different types, results in the presence of separate number fields and vector spaces as structures, at different space time locations. Complex number structures and vector spaces at eachmore » location are scaled by a complex space time dependent scaling factor. The effect of this scaling factor on several physical and geometric quantities has been described in other work. Here the emphasis is on quantum mechanics of one and two particles, their states and properties. Multiparticle states are also briefly described. The effect shows as a complex, nonunitary, scalar field connection on a fiber bundle description of nonrelativistic quantum mechanics. Here, the lack of physical evidence for the presence of this field so far means that the coupling constant of this field to fermions is very small. It also means that the gradient of the field must be very small in a local region of cosmological space and time. Outside this region, there are no restrictions on the field gradient.« less

The Complex Determinants of School Intake Characteristics and Segregation, England 1989 to 2014

ERIC Educational Resources Information Center

Gorard, Stephen

2016-01-01

The extent of between-school segregation, or clustering of disadvantaged students within schools, in England varies depending on the indicator of interest. For example, the trend over time for segregation by student poverty differs from those for ethnicity or special educational need. Additionally the causes of the level of segregation for any…

Cell Migration Analysis: A Low-Cost Laboratory Experiment for Cell and Developmental Biology Courses Using Keratocytes from Fish Scales

ERIC Educational Resources Information Center

Prieto, Daniel; Aparicio, Gonzalo; Sotelo-Silveira, Jose R.

2017-01-01

Cell and developmental processes are complex, and profoundly dependent on spatial relationships that change over time. Innovative educational or teaching strategies are always needed to foster deep comprehension of these processes and their dynamic features. However, laboratory exercises in cell and developmental biology at the undergraduate level…

Sedentary Behaviors and Adiposity in Young People: Causality and Conceptual Model.

PubMed

Biddle, Stuart J H; Pearson, Natalie; Salmon, Jo

2018-01-01

Research on sedentary behavior and adiposity in youth dates back to the 1980s. Sedentary behaviors, usually screen time, can be associated with adiposity. Although the association usually is small but significant, the field is complex, and results are dependent on what sedentary behaviors are assessed and may be mediated and moderated by other behaviors.

Analysis and Design of Complex Networks

DTIC Science & Technology

2014-12-02

systems. 08-NOV-10, . : , Barlas Oguz, Venkat Anantharam. Long range dependent Markov chains with applications , Information Theory and Applications ...JUL-12, . : , Michael Krishnan, Ehsan Haghani, Avideh Zakhor. Packet Length Adaptation in WLANs with Hidden Nodes and Time-Varying Channels, IEEE... WLAN networks with multi-antenna beam-forming nodes. VII. Use of busy/idle signals for discovering optimum AP association VIII

Graph-Based Semantic Web Service Composition for Healthcare Data Integration.

PubMed

Arch-Int, Ngamnij; Arch-Int, Somjit; Sonsilphong, Suphachoke; Wanchai, Paweena

2017-01-01

Within the numerous and heterogeneous web services offered through different sources, automatic web services composition is the most convenient method for building complex business processes that permit invocation of multiple existing atomic services. The current solutions in functional web services composition lack autonomous queries of semantic matches within the parameters of web services, which are necessary in the composition of large-scale related services. In this paper, we propose a graph-based Semantic Web Services composition system consisting of two subsystems: management time and run time. The management-time subsystem is responsible for dependency graph preparation in which a dependency graph of related services is generated automatically according to the proposed semantic matchmaking rules. The run-time subsystem is responsible for discovering the potential web services and nonredundant web services composition of a user's query using a graph-based searching algorithm. The proposed approach was applied to healthcare data integration in different health organizations and was evaluated according to two aspects: execution time measurement and correctness measurement.

Graph-Based Semantic Web Service Composition for Healthcare Data Integration

PubMed Central

2017-01-01

Within the numerous and heterogeneous web services offered through different sources, automatic web services composition is the most convenient method for building complex business processes that permit invocation of multiple existing atomic services. The current solutions in functional web services composition lack autonomous queries of semantic matches within the parameters of web services, which are necessary in the composition of large-scale related services. In this paper, we propose a graph-based Semantic Web Services composition system consisting of two subsystems: management time and run time. The management-time subsystem is responsible for dependency graph preparation in which a dependency graph of related services is generated automatically according to the proposed semantic matchmaking rules. The run-time subsystem is responsible for discovering the potential web services and nonredundant web services composition of a user's query using a graph-based searching algorithm. The proposed approach was applied to healthcare data integration in different health organizations and was evaluated according to two aspects: execution time measurement and correctness measurement. PMID:29065602

Exploring between the extremes: conversion-dependent kinetics of phosphite-modified hydroformylation catalysis.

PubMed

Kubis, Christoph; Selent, Detlef; Sawall, Mathias; Ludwig, Ralf; Neymeyr, Klaus; Baumann, Wolfgang; Franke, Robert; Börner, Armin

2012-07-09

The kinetics of the hydroformylation of 3,3-dimethyl-1-butene with a rhodium monophosphite catalyst has been studied in detail. Time-dependent concentration profiles covering the entire olefin conversion range were derived from in situ high-pressure FTIR spectroscopic data for both, pure organic components and catalytic intermediates. These profiles fit to Michaelis-Menten-type kinetics with competitive and uncompetitive side reactions involved. The characteristics found for the influence of the hydrogen concentration verify that the pre-equilibrium towards the catalyst substrate complex is not established. It has been proven experimentally that the hydrogenolysis of the intermediate acyl complex remains rate limiting even at high conversions when the rhodium hydride is the predominant resting state and the reaction is nearly of first order with respect to the olefin. Results from in situ FTIR and high-pressure (HP) NMR spectroscopy and from DFT calculations support the coordination of only one phosphite ligand in the dominating intermediates and a preferred axial position of the phosphite in the electronically saturated, trigonal bipyramidal (tbp)-structured acyl rhodium complex. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Physiologic volume of phosphorus during hemodialysis: predictions from a pseudo one-compartment model.

PubMed

Leypoldt, John K; Akonur, Alp; Agar, Baris U; Culleton, Bruce F

2012-10-01

The kinetics of plasma phosphorus concentrations during hemodialysis (HD) are complex and cannot be described by conventional one- or two-compartment kinetic models. It has recently been shown by others that the physiologic (or apparent distribution) volume for phosphorus (Vr-P) increases with increasing treatment time and shows a large variation among patients treated by thrice weekly and daily HD. Here, we describe the dependence of Vr-P on treatment time and predialysis plasma phosphorus concentration as predicted by a novel pseudo one-compartment model. The kinetics of plasma phosphorus during conventional and six times per week daily HD were simulated as a function of treatment time per session for various dialyzer phosphate clearances and patient-specific phosphorus mobilization clearances (K(M)). Vr-P normalized to extracellular volume from these simulations were reported and compared with previously published empirical findings. Simulated results were relatively independent of dialyzer phosphate clearance and treatment frequency. In contrast, Vr-P was strongly dependent on treatment time per session; the increase in Vr-P with treatment time was larger for higher values of K(M). Vr-P was inversely dependent on predialysis plasma phosphorus concentration. There was significant variation among predicted Vr-P values, depending largely on the value of K(M). We conclude that a pseudo one-compartment model can describe the empirical dependence of the physiologic volume of phosphorus on treatment time and predialysis plasma phosphorus concentration. Further, the variation in physiologic volume of phosphorus among HD patients is largely due to differences in patient-specific phosphorus mobilization clearance. © 2012 The Authors. Hemodialysis International © 2012 International Society for Hemodialysis.

Dependency Distance Differences across Interpreting Types: Implications for Cognitive Demand

PubMed Central

Liang, Junying; Fang, Yuanyuan; Lv, Qianxi; Liu, Haitao

2017-01-01

Interpreting is generally recognized as a particularly demanding language processing task for the cognitive system. Dependency distance, the linear distance between two syntactically related words in a sentence, is an index of sentence complexity and is also able to reflect the cognitive constraints during various tasks. In the current research, we examine the difference in dependency distance among three interpreting types, namely, simultaneous interpreting, consecutive interpreting and read-out translated speech based on a treebank comprising these types of interpreting output texts with dependency annotation. Results show that different interpreting renditions yield different dependency distances, and consecutive interpreting texts entail the smallest dependency distance other than those of simultaneous interpreting and read-out translated speech, suggesting that consecutive interpreting bears heavier cognitive demands than simultaneous interpreting. The current research suggests for the first time that interpreting is an extremely demanding cognitive task that can further mediate the dependency distance of output sentences. Such findings may be due to the minimization of dependency distance under cognitive constraints. PMID:29312027

Uphill energy transfer in photosystem I from Chlamydomonas reinhardtii. Time-resolved fluorescence measurements at 77 K.

PubMed

Giera, Wojciech; Szewczyk, Sebastian; McConnell, Michael D; Redding, Kevin E; van Grondelle, Rienk; Gibasiewicz, Krzysztof

2018-04-04

Energetic properties of chlorophylls in photosynthetic complexes are strongly modulated by their interaction with the protein matrix and by inter-pigment coupling. This spectral tuning is especially striking in photosystem I (PSI) complexes that contain low-energy chlorophylls emitting above 700 nm. Such low-energy chlorophylls have been observed in cyanobacterial PSI, algal and plant PSI-LHCI complexes, and individual light-harvesting complex I (LHCI) proteins. However, there has been no direct evidence of their presence in algal PSI core complexes lacking LHCI. In order to determine the lowest-energy states of chlorophylls and their dynamics in algal PSI antenna systems, we performed time-resolved fluorescence measurements at 77 K for PSI core and PSI-LHCI complexes isolated from the green alga Chlamydomonas reinhardtii. The pool of low-energy chlorophylls observed in PSI cores is generally smaller and less red-shifted than that observed in PSI-LHCI complexes. Excitation energy equilibration between bulk and low-energy chlorophylls in the PSI-LHCI complexes at 77 K leads to population of excited states that are less red-shifted (by ~ 12 nm) than at room temperature. On the other hand, analysis of the detection wavelength dependence of the effective trapping time of bulk excitations in the PSI core at 77 K provided evidence for an energy threshold at ~ 675 nm, above which trapping slows down. Based on these observations, we postulate that excitation energy transfer from bulk to low-energy chlorophylls and from bulk to reaction center chlorophylls are thermally activated uphill processes that likely occur via higher excitonic states of energy accepting chlorophylls.

Effect of ubiquinone Q(10) and antioxidant vitamins on free radical oxidation of phospholipids in biological membranes of rat liver.

PubMed

Tikhaze, A K; Konovalova, G G; Lankin, V Z; Kaminnyi, A I; Kaminnaja, V I; Ruuge, E K; Kukharchuk, V V

2005-08-01

We studied the effects of 30-day peroral treatment with beta-carotene, a complex of antioxidant vitamins (vitamins C and E and provitamin A) and selenium, and solubilized ubiquinone Q(10) on the antioxidant potential in rat liver (ascorbate-dependent free radical oxidation of unsaturated membrane phospholipids). beta-Carotene irrespective of the administration route increased antioxidant potential of the liver by 2-3.5 times. The complex of antioxidant vitamins and selenium increased this parameter by more than 15 times. Antiradical activity in rat liver was extremely high after administration of solubilized ubiquinone Q(10) (increase by more than by 36 times). It can be expected that reduced ubiquinone Q(10) in vivo should produce a more pronounced protective effect due to activity of the system for bioregeneration of this natural antioxidant.

Quantifying the Behavior of Stock Correlations Under Market Stress

PubMed Central

Preis, Tobias; Kenett, Dror Y.; Stanley, H. Eugene; Helbing, Dirk; Ben-Jacob, Eshel

2012-01-01

Understanding correlations in complex systems is crucial in the face of turbulence, such as the ongoing financial crisis. However, in complex systems, such as financial systems, correlations are not constant but instead vary in time. Here we address the question of quantifying state-dependent correlations in stock markets. Reliable estimates of correlations are absolutely necessary to protect a portfolio. We analyze 72 years of daily closing prices of the 30 stocks forming the Dow Jones Industrial Average (DJIA). We find the striking result that the average correlation among these stocks scales linearly with market stress reflected by normalized DJIA index returns on various time scales. Consequently, the diversification effect which should protect a portfolio melts away in times of market losses, just when it would most urgently be needed. Our empirical analysis is consistent with the interesting possibility that one could anticipate diversification breakdowns, guiding the design of protected portfolios. PMID:23082242

Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes

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

Ong, Mitchell T.; Bhatia, Harsh; Gyulassy, Attila G.

Li-ion battery performance is strongly influenced by ionic conductivity, which depends on the mobility of the Li ions in solution, and is related to their solvation structure. In this work, we have performed first-principles molecular dynamics (FPMD) simulations of a LiPF6 salt solvated in different Li-ion battery organic electrolytes. We employ an analytical method using relative angles from successive time intervals to characterize complex ionic motion in multiple dimensions from our FPMD simulations. We find different characteristics of ionic motion on different time scales. We find that the Li ion exhibits a strong caging effect due to its strong solvationmore » structure, while the counterion, PF6– undergoes more Brownian-like motion. Lastly, our results show that ionic motion can be far from purely diffusive and provide a quantitative characterization of the microscopic motion of ions over different time scales.« less

Development of Aa New Time Temperature Indicator for Enzymatic Validation of Pasteurization of Meat Products.

PubMed

Brizio, Ana Paula Dutra Resem; Prentice, Carlos

2015-06-01

This paper presents the development of a new smart time-temperature indicator (TTI) of pasteurization whose operating principle is based on the complexation reaction between starch and iodine, and the subsequent action of an amylase on this complex causing its discoloration at a rate dependent on time and temperature of the medium. Laboratory simulations and tests in a manufacturing plant evaluated different enzyme concentrations in the TTI prototypes when exposed to pasteurization conditions. The results showed that the color response of the indicators was visually interpreted as adaptive to measurement using appropriate equipment, with satisfactory reliability in all conditions studied. The TTI containing 6.5% amylase was one whose best results were suited for use in validating the cooking of hams. When attached to the primary packaging of the product, this TTI indicated the pasteurization process inexpensively, easily, accurately, and nondestructively. © 2015 Institute of Food Technologists®

Techniques for Fault Detection and Visualization of Telemetry Dependence Relationships for Root Cause Fault Analysis in Complex Systems

NASA Astrophysics Data System (ADS)

Guy, Nathaniel

This thesis explores new ways of looking at telemetry data, from a time-correlative perspective, in order to see patterns within the data that may suggest root causes of system faults. It was thought initially that visualizing an animated Pearson Correlation Coefficient (PCC) matrix for telemetry channels would be sufficient to give new understanding; however, testing showed that the high dimensionality and inability to easily look at change over time in this approach impeded understanding. Different correlative techniques, combined with the time curve visualization proposed by Bach et al (2015), were adapted to visualize both raw telemetry and telemetry data correlations. Review revealed that these new techniques give insights into the data, and an intuitive grasp of data families, which show the effectiveness of this approach for enhancing system understanding and assisting with root cause analysis for complex aerospace systems.

Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes

DOE PAGES

Ong, Mitchell T.; Bhatia, Harsh; Gyulassy, Attila G.; ...

2017-03-06

Li-ion battery performance is strongly influenced by ionic conductivity, which depends on the mobility of the Li ions in solution, and is related to their solvation structure. In this work, we have performed first-principles molecular dynamics (FPMD) simulations of a LiPF6 salt solvated in different Li-ion battery organic electrolytes. We employ an analytical method using relative angles from successive time intervals to characterize complex ionic motion in multiple dimensions from our FPMD simulations. We find different characteristics of ionic motion on different time scales. We find that the Li ion exhibits a strong caging effect due to its strong solvationmore » structure, while the counterion, PF6– undergoes more Brownian-like motion. Lastly, our results show that ionic motion can be far from purely diffusive and provide a quantitative characterization of the microscopic motion of ions over different time scales.« less

Association between increased EEG signal complexity and cannabis dependence.

PubMed

Laprevote, Vincent; Bon, Laura; Krieg, Julien; Schwitzer, Thomas; Bourion-Bedes, Stéphanie; Maillard, Louis; Schwan, Raymund

2017-12-01

Both acute and regular cannabis use affects the functioning of the brain. While several studies have demonstrated that regular cannabis use can impair the capacity to synchronize neural assemblies during specific tasks, less is known about spontaneous brain activity. This can be explored by measuring EEG complexity, which reflects the spontaneous variability of human brain activity. A recent study has shown that acute cannabis use can affect that complexity. Since the characteristics of cannabis use can affect the impact on brain functioning, this study sets out to measure EEG complexity in regular cannabis users with or without dependence, in comparison with healthy controls. We recruited 26 healthy controls, 25 cannabis users without cannabis dependence and 14 cannabis users with cannabis dependence, based on DSM IV TR criteria. The EEG signal was extracted from at least 250 epochs of the 500ms pre-stimulation phase during a visual evoked potential paradigm. Brain complexity was estimated using Lempel-Ziv Complexity (LZC), which was compared across groups by non-parametric Kruskall-Wallis ANOVA. The analysis revealed a significant difference between the groups, with higher LZC in participants with cannabis dependence than in non-dependent cannabis users. There was no specific localization of this effect across electrodes. We showed that cannabis dependence is associated to an increased spontaneous brain complexity in regular users. This result is in line with previous results in acute cannabis users. It may reflect increased randomness of neural activity in cannabis dependence. Future studies should explore whether this effect is permanent or diminishes with cannabis cessation. Copyright © 2017 Elsevier B.V. and ECNP. All rights reserved.

DEPEND: A simulation-based environment for system level dependability analysis

NASA Technical Reports Server (NTRS)

Goswami, Kumar; Iyer, Ravishankar K.

1992-01-01

The design and evaluation of highly reliable computer systems is a complex issue. Designers mostly develop such systems based on prior knowledge and experience and occasionally from analytical evaluations of simplified designs. A simulation-based environment called DEPEND which is especially geared for the design and evaluation of fault-tolerant architectures is presented. DEPEND is unique in that it exploits the properties of object-oriented programming to provide a flexible framework with which a user can rapidly model and evaluate various fault-tolerant systems. The key features of the DEPEND environment are described, and its capabilities are illustrated with a detailed analysis of a real design. In particular, DEPEND is used to simulate the Unix based Tandem Integrity fault-tolerance and evaluate how well it handles near-coincident errors caused by correlated and latent faults. Issues such as memory scrubbing, re-integration policies, and workload dependent repair times which affect how the system handles near-coincident errors are also evaluated. Issues such as the method used by DEPEND to simulate error latency and the time acceleration technique that provides enormous simulation speed up are also discussed. Unlike any other simulation-based dependability studies, the use of these approaches and the accuracy of the simulation model are validated by comparing the results of the simulations, with measurements obtained from fault injection experiments conducted on a production Tandem Integrity machine.

Dissecting the Calcium-Induced Differentiation of Human Primary Keratinocytes Stem Cells by Integrative and Structural Network Analyses

PubMed Central

Toufighi, Kiana; Yang, Jae-Seong; Luis, Nuno Miguel; Aznar Benitah, Salvador; Lehner, Ben; Serrano, Luis; Kiel, Christina

2015-01-01

The molecular details underlying the time-dependent assembly of protein complexes in cellular networks, such as those that occur during differentiation, are largely unexplored. Focusing on the calcium-induced differentiation of primary human keratinocytes as a model system for a major cellular reorganization process, we look at the expression of genes whose products are involved in manually-annotated protein complexes. Clustering analyses revealed only moderate co-expression of functionally related proteins during differentiation. However, when we looked at protein complexes, we found that the majority (55%) are composed of non-dynamic and dynamic gene products (‘di-chromatic’), 19% are non-dynamic, and 26% only dynamic. Considering three-dimensional protein structures to predict steric interactions, we found that proteins encoded by dynamic genes frequently interact with a common non-dynamic protein in a mutually exclusive fashion. This suggests that during differentiation, complex assemblies may also change through variation in the abundance of proteins that compete for binding to common proteins as found in some cases for paralogous proteins. Considering the example of the TNF-α/NFκB signaling complex, we suggest that the same core complex can guide signals into diverse context-specific outputs by addition of time specific expressed subunits, while keeping other cellular functions constant. Thus, our analysis provides evidence that complex assembly with stable core components and competition could contribute to cell differentiation. PMID:25946651

Modelling the evolution of complex conductivity during calcite precipitation on glass beads

NASA Astrophysics Data System (ADS)

Leroy, Philippe; Li, Shuai; Jougnot, Damien; Revil, André; Wu, Yuxin

2017-04-01

When pH and alkalinity increase, calcite frequently precipitates and hence modifies the petrophysical properties of porous media. The complex conductivity method can be used to directly monitor calcite precipitation in porous media because it is sensitive to the evolution of the mineralogy, pore structure and its connectivity. We have developed a mechanistic grain polarization model considering the electrochemical polarization of the Stern and diffuse layers surrounding calcite particles. Our complex conductivity model depends on the surface charge density of the Stern layer and on the electrical potential at the onset of the diffuse layer, which are computed using a basic Stern model of the calcite/water interface. The complex conductivity measurements of Wu et al. on a column packed with glass beads where calcite precipitation occurs are reproduced by our surface complexation and complex conductivity models. The evolution of the size and shape of calcite particles during the calcite precipitation experiment is estimated by our complex conductivity model. At the early stage of the calcite precipitation experiment, modelled particles sizes increase and calcite particles flatten with time because calcite crystals nucleate at the surface of glass beads and grow into larger calcite grains. At the later stage of the calcite precipitation experiment, modelled sizes and cementation exponents of calcite particles decrease with time because large calcite grains aggregate over multiple glass beads and only small calcite crystals polarize.

Porcine endothelium induces DNA-histone complex formation in human whole blood: a harmful effect of histone on coagulation and endothelial activation.

PubMed

Yoo, Hyun Ju; Kim, Ji-Eun; Gu, Ja Yoon; Lee, Sae Bom; Lee, Hyun Joo; Hwang, Ho Young; Hwang, Yoohwa; Kim, Young Tae; Kim, Hyun Kyung

2016-11-01

Neutrophils play a role in xenograft rejection. When neutrophils are stimulated, they eject the DNA-histone complex into the extracellular space, called neutrophil extracellular traps (NET). We investigated whether NET formation actively occurs in the xenograft and contributes to coagulation and endothelial activation. Human whole blood was incubated with porcine aortic endothelial cells (pEC) from wild-type or α1,3-galactosyltransferase gene-knockout (GTKO) pigs. In the supernatant plasma from human blood, the level of the DNA-histone complex was measured by ELISA, and thrombin generation was measured using a calibrated automated thrombogram. Histone-induced tissue factor and adhesion molecule expression were measured by flow cytometry. pEC from both wild-type and GTKO pigs significantly induced DNA-histone complex formation in human whole blood. The DNA-histone complex produced shortened the thrombin generation time and clotting time. Histone alone dose-dependently induced tissue factor and adhesion molecule expression in pEC. Aurintricarboxylic acid pretreatment partially inhibited pEC-induced DNA-histone complex formation. DNA-histone complex actively generated upon xenotransplantation is a novel target to inhibit coagulation and endothelial activation. To prevent tissue factor and adhesion molecule expression, a strategy to block soluble histone may be required in xenotransplantation. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

In situ formation of heterobimetallic salen complexes containing titanium and/or vanadium ions.

PubMed

Belokon, Yuri N; Harrington, Ross W; North, Michael; Young, Carl

2008-05-05

A combination of high-resolution electrospray mass spectrometry and (1)H NMR spectroscopy has been used to prove that when a mixture of [(salen)TiO]2 complexes containing two different salen ligands (salen and salen') is formed, an equilibrium is established between the homodimers and the heterodimer [(salen)TiO2Ti(salen')]. Depending upon the structure and stereochemistry of the two salen ligands, the equilibrium may favor either the homodimers or the heterodimer. Extension of this process to mixtures of titanium(salen) complexes [(salen)TiO]2 and vanadium (V)(salen') complexes [(salen')VO] (+)Cl (-) allowed the in situ formation of the heterobimetallic complex [(salen)TiO2V(salen')] (+)X (-) to be confirmed for all combinations of salen ligands studied except when the salen ligand attached to titanium contained highly electron-withdrawing nitro-groups. The rate of equilibration between heterobimetallic complexes is faster than that between two titanium complexes as determined by line broadening in the (1)H NMR spectra. These structural results explain the strong rate-inhibiting effect of vanadium (V)(salen) complexes in asymmetric cyanohydrin synthesis catalyzed by [(salen)TiO]2 complexes. It has also been demonstrated for the first time that the titanium and vanadium complexes can undergo exchange of salen ligands and that this is catalyzed by protic solvents. However, the ligand exchange is relatively slow (occurring on a time scale of days at room temperature) and so does not complicate studies aimed at using heterobimetallic titanium and vanadium salen complexes as asymmetric catalysts. Attempts to obtain a crystal structure of a heterobimetallic salen complex led instead to the isolation of a trinuclear titanium(salen) complex, the formation of which is also consistent with the catalytic results obtained previously.

Concerted application of LC-MS and ligand binding assays to better understand exposure of a large molecule drug.

PubMed

Xu, Weifeng; Jiang, Hao; Titsch, Craig; Gadkari, Snaehal; Batog, Alicja; Wang, Bonnie; Hippeli, Lauren; Yamamoto, Brent; Chadwick, Kristina; Wheeler, Jennifer; Thompson, Chris; Stahl, James; Willett, Scott; DeSilva, Binodh S; Myler, Heather; Dodge, Robert W; Pillutla, Renuka C

2018-06-20

A ligand-binding assay (LBA) was used to measure exposure of PRM-151, the recombinant form of human pentraxin-2 (PTX-2), a complex pentamer with multiple binding partners. However, the assay showed a lack of dose-dependent exposure in select preclinical species and it could not differentiate the infused PRM-151 from the endogenous PTX-2 in nonhuman primates. Instead of assessing interference from its multiple binding partners, which could be time consuming and laborious, a LC-MS assay avoid of these interference was implemented to measure 'total' drug without the use of immunoaffinity capture reagents. The resultant LC-MS data confirmed the original data and the lack of dose-dependent exposure is now understood to be due to the multiple and diverse targets and functions and resultant complex biodistribution rather than an assay artifact.

Rapid and precise determination of zero-field splittings by terahertz time-domain electron paramagnetic resonance spectroscopy.

PubMed

Lu, Jian; Ozel, I Ozge; Belvin, Carina A; Li, Xian; Skorupskii, Grigorii; Sun, Lei; Ofori-Okai, Benjamin K; Dincă, Mircea; Gedik, Nuh; Nelson, Keith A

2017-11-01

Zero-field splitting (ZFS) parameters are fundamentally tied to the geometries of metal ion complexes. Despite their critical importance for understanding the magnetism and spectroscopy of metal complexes, they are not routinely available through general laboratory-based techniques, and are often inferred from magnetism data. Here we demonstrate a simple tabletop experimental approach that enables direct and reliable determination of ZFS parameters in the terahertz (THz) regime. We report time-domain measurements of electron paramagnetic resonance (EPR) signals associated with THz-frequency ZFSs in molecular complexes containing high-spin transition-metal ions. We measure the temporal profiles of the free-induction decays of spin resonances in the complexes at zero and nonzero external magnetic fields, and we derive the EPR spectra via numerical Fourier transformation of the time-domain signals. In most cases, absolute values of the ZFS parameters are extracted from the measured zero-field EPR frequencies, and the signs can be determined by zero-field measurements at two different temperatures. Field-dependent EPR measurements further allow refined determination of the ZFS parameters and access to the g -factor. The results show good agreement with those obtained by other methods. The simplicity of the method portends wide applicability in chemistry, biology and material science.

Growth condition dependency is the major cause of non-responsiveness upon genetic perturbation

PubMed Central

Amini, Saman; Holstege, Frank C. P.

2017-01-01

Investigating the role and interplay between individual proteins in biological processes is often performed by assessing the functional consequences of gene inactivation or removal. Depending on the sensitivity of the assay used for determining phenotype, between 66% (growth) and 53% (gene expression) of Saccharomyces cerevisiae gene deletion strains show no defect when analyzed under a single condition. Although it is well known that this non-responsive behavior is caused by different types of redundancy mechanisms or by growth condition/cell type dependency, it is not known what the relative contribution of these different causes is. Understanding the underlying causes of and their relative contribution to non-responsive behavior upon genetic perturbation is extremely important for designing efficient strategies aimed at elucidating gene function and unraveling complex cellular systems. Here, we provide a systematic classification of the underlying causes of and their relative contribution to non-responsive behavior upon gene deletion. The overall contribution of redundancy to non-responsive behavior is estimated at 29%, of which approximately 17% is due to homology-based redundancy and 12% is due to pathway-based redundancy. The major determinant of non-responsiveness is condition dependency (71%). For approximately 14% of protein complexes, just-in-time assembly can be put forward as a potential mechanistic explanation for how proteins can be regulated in a condition dependent manner. Taken together, the results underscore the large contribution of growth condition requirement to non-responsive behavior, which needs to be taken into account for strategies aimed at determining gene function. The classification provided here, can also be further harnessed in systematic analyses of complex cellular systems. PMID:28257504

Crumbs regulates rhodopsin transport by interacting with and stabilizing myosin V

PubMed Central

Shevchenko, Anna

2011-01-01

The evolutionarily conserved Crumbs (Crb) complex is crucial for photoreceptor morphogenesis and homeostasis. Loss of Crb results in light-dependent retinal degeneration, which is prevented by feeding mutant flies carotenoid-deficient medium. This suggests a defect in rhodopsin 1 (Rh1) processing, transport, and/or signaling, causing degeneration; however, the molecular mechanism of this remained elusive. In this paper, we show that myosin V (MyoV) coimmunoprecipitated with the Crb complex and that loss of crb led to severe reduction in MyoV levels, which could be rescued by proteasomal inhibition. Loss of MyoV in crb mutant photoreceptors was accompanied by defective transport of the MyoV cargo Rh1 to the light-sensing organelle, the rhabdomere. This resulted in an age-dependent accumulation of Rh1 in the photoreceptor cell (PRC) body, a well-documented trigger of degeneration. We conclude that Crb protects against degeneration by interacting with and stabilizing MyoV, thereby ensuring correct Rh1 trafficking. Our data provide, for the first time, a molecular mechanism for the light-dependent degeneration of PRCs observed in crb mutant retinas. PMID:22105348

Multivalency of NDC80 in the outer kinetochore is essential to track shortening microtubules and generate forces

PubMed Central

2018-01-01

Presence of multiple copies of the microtubule-binding NDC80 complex is an evolutionary conserved feature of kinetochores, points of attachment of chromosomes to spindle microtubules. This may enable multivalent attachments to microtubules, with implications that remain unexplored. Using recombinant human kinetochore components, we show that while single NDC80 complexes do not track depolymerizing microtubules, reconstituted particles containing the NDC80 receptor CENP-T bound to three or more NDC80 complexes do so effectively, as expected for a kinetochore force coupler. To study multivalency systematically, we engineered modules allowing incremental addition of NDC80 complexes. The modules’ residence time on microtubules increased exponentially with the number of NDC80 complexes. Modules with two or more complexes tracked depolymerizing microtubules with increasing efficiencies, and stalled and rescued microtubule depolymerization in a force-dependent manner when conjugated to cargo. Our observations indicate that NDC80, rather than through biased diffusion, tracks depolymerizing microtubules by harnessing force generated during microtubule disassembly. PMID:29629870

Complexity-action duality of the shock wave geometry in a massive gravity theory

NASA Astrophysics Data System (ADS)

Miao, Yan-Gang; Zhao, Long

2018-01-01

On the holographic complexity dual to the bulk action, we investigate the action growth for a shock wave geometry in a massive gravity theory within the Wheeler-DeWitt (WDW) patch at the late time limit. For a global shock wave, the graviton mass does not affect the action growth in the bulk, i.e., the complexity on the boundary, showing that the action growth (complexity) is the same for both the Einstein gravity and the massive gravity. Nevertheless, for a local shock wave that depends on transverse coordinates, the action growth (complexity) caused by the boundary disturbance (perturbation) is proportional to the butterfly velocity for the two gravity theories, but the butterfly velocity of the massive gravity theory is smaller than that of the Einstein gravity theory, indicating that the action growth (complexity) of the massive gravity is depressed by the graviton mass. In addition, we extend the black hole thermodynamics of the massive gravity and obtain the right Smarr formula.

Vortex motion in doubly connected domains

NASA Astrophysics Data System (ADS)

Zannetti, L.; Gallizio, F.; Ottino, G. M.

The unsteady two-dimensional rotational flow past doubly connected domains is analytically addressed. By concentrating the vorticity in point vortices, the flow is modelled as a potential flow with point singularities. The dependence of the complex potential on time is defined according to the Kelvin theorem. The general case of non-null circulations around the solid bodies is discussed. Vortex shedding and time evolution of the circulation past a two-element airfoil and past a two-bladed Darrieus turbine are presented as physically coherent examples.

Experimental Evaluation of Processing Time for the Synchronization of XML-Based Business Objects

NASA Astrophysics Data System (ADS)

Ameling, Michael; Wolf, Bernhard; Springer, Thomas; Schill, Alexander

Business objects (BOs) are data containers for complex data structures used in business applications such as Supply Chain Management and Customer Relationship Management. Due to the replication of application logic, multiple copies of BOs are created which have to be synchronized and updated. This is a complex and time consuming task because BOs rigorously vary in their structure according to the distribution, number and size of elements. Since BOs are internally represented as XML documents, the parsing of XML is one major cost factor which has to be considered for minimizing the processing time during synchronization. The prediction of the parsing time for BOs is an significant property for the selection of an efficient synchronization mechanism. In this paper, we present a method to evaluate the influence of the structure of BOs on their parsing time. The results of our experimental evaluation incorporating four different XML parsers examine the dependencies between the distribution of elements and the parsing time. Finally, a general cost model will be validated and simplified according to the results of the experimental setup.

Application of hierarchical clustering method to classify of space-time rainfall patterns

NASA Astrophysics Data System (ADS)

Yu, Hwa-Lung; Chang, Tu-Je

2010-05-01

Understanding the local precipitation patterns is essential to the water resources management and flooding mitigation. The precipitation patterns can vary in space and time depending upon the factors from different spatial scales such as local topological changes and macroscopic atmospheric circulation. The spatiotemporal variation of precipitation in Taiwan is significant due to its complex terrain and its location at west pacific and subtropical area, where is the boundary between the pacific ocean and Asia continent with the complex interactions among the climatic processes. This study characterizes local-scale precipitation patterns by classifying the historical space-time precipitation records. We applied the hierarchical ascending clustering method to analyze the precipitation records from 1960 to 2008 at the six rainfall stations located in Lan-yang catchment at the northeast of the island. Our results identify the four primary space-time precipitation types which may result from distinct driving forces from the changes of atmospheric variables and topology at different space-time scales. This study also presents an important application of the statistical downscaling to combine large-scale upper-air circulation with local space-time precipitation patterns.

The effect of orthostatic stress on multiscale entropy of heart rate and blood pressure.

PubMed

Turianikova, Zuzana; Javorka, Kamil; Baumert, Mathias; Calkovska, Andrea; Javorka, Michal

2011-09-01

Cardiovascular control acts over multiple time scales, which introduces a significant amount of complexity to heart rate and blood pressure time series. Multiscale entropy (MSE) analysis has been developed to quantify the complexity of a time series over multiple time scales. In previous studies, MSE analyses identified impaired cardiovascular control and increased cardiovascular risk in various pathological conditions. Despite the increasing acceptance of the MSE technique in clinical research, information underpinning the involvement of the autonomic nervous system in the MSE of heart rate and blood pressure is lacking. The objective of this study is to investigate the effect of orthostatic challenge on the MSE of heart rate and blood pressure variability (HRV, BPV) and the correlation between MSE (complexity measures) and traditional linear (time and frequency domain) measures. MSE analysis of HRV and BPV was performed in 28 healthy young subjects on 1000 consecutive heart beats in the supine and standing positions. Sample entropy values were assessed on scales of 1-10. We found that MSE of heart rate and blood pressure signals is sensitive to changes in autonomic balance caused by postural change from the supine to the standing position. The effect of orthostatic challenge on heart rate and blood pressure complexity depended on the time scale under investigation. Entropy values did not correlate with the mean values of heart rate and blood pressure and showed only weak correlations with linear HRV and BPV measures. In conclusion, the MSE analysis of heart rate and blood pressure provides a sensitive tool to detect changes in autonomic balance as induced by postural change.

Efficiency of specialist rehabilitation in reducing dependency and costs of continuing care for adults with complex acquired brain injuries

PubMed Central

Turner‐Stokes, L; Paul, S; Williams, H

2006-01-01

Objectives To examine functional outcomes from a rehabilitation programme and to compare two methods for evaluating cost efficiency of rehabilitation in patients with severe complex disability. Subjects and setting Two hundred and ninety seven consecutive admissions to a specialist inpatient rehabilitation unit following severe acquired brain injury. Methods Retrospective analysis of routinely collected data, including the Functional Independence Measure (FIM), Barthel Index, and Northwick Park Dependency Score and Care Needs Assessment (NPDS/NPCNA), which provides a generic estimation of dependency, care hours. and weekly cost of continuing care in the community. Patients were analysed in three groups according to dependency on admission: “low” (NPDS<10 (n = 83)); “medium” (NPDS10–24 (n = 112)); “high” (NPDS >24 (n = 102)). Results Mean length of stay (LOS) 112 (SD 66) days. All groups showed significant reduction in dependency between admission and discharge on all measures (paired t tests: p<0.001). Mean reduction in “weekly cost of care” was greatest in the high dependency group at £639 per week (95% CI 488 to 789)), as compared with the medium (£323/week (95% CI 217 to 428)), and low (£111/week (95% CI 42 to 179)) dependency groups. Despite their longer LOS, time taken to offset the initial cost of rehabilitation was only 16.3 months in the high dependency group, compared with 21.5 months (medium dependency) and 38.8 months (low dependency). FIM efficiency (FIM gain/LOS) appeared greatest in the medium dependency group (0.25), compared with the low (0.17) and high (0.16) dependency groups. Conclusions The NPDS/NPCNA detected changes in dependency potentially associated with substantial savings in the cost of ongoing care, especially in high dependency patients. Floor effects in responsiveness of the FIM may lead to underestimation of efficiency of rehabilitation in higher dependency patients. PMID:16614023

Carbene complexes of rhodium and iridium from tripodal N-heterocyclic carbene ligands: synthesis and catalytic properties.

PubMed

Mas-Marzá, Elena; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo

2004-03-22

Two tripodal trisimidazolium ligand precursors have been tested in the synthesis of new N-heterocyclic carbene rhodium and iridium complexes. [Tris(3-methylbenzimidazolium-1-yl)]methane sulfate gave products with coordination of the decomposed precursor. [1,1,1-Tris(3-butylimidazolium-1-yl)methyl]ethane trichloride (TIMEH(3)(Bu)) coordinated to the metal in a chelate and bridged-chelate form, depending on the reaction conditions. The crystal structures of two of the products are described. The compounds resulting from the coordination with TIME(Bu) were tested in the catalytic hydrosilylation of terminal alkynes.

Deep Metastable Eutectic Nanometer-Scale Particles in the MgO-Al2O3-SiO2 System

NASA Technical Reports Server (NTRS)

Reitmeijer, Frans J. M.; Nash, J. A., III

2011-01-01

Laboratory vapor phase condensation experiments systematically yield amorphous, homogeneous, nanoparticles with unique deep metastable eutectic compositions. They formed during the nucleation stage in rapidly cooling vapor systems. These nanoparticles evidence the complexity of the nucleation stage. Similar complex behavior may occur during the nucleation stage in quenched-melt laboratory experiments. Because of the bulk size of the quenched system many of such deep metastable eutectic nanodomains will anneal and adjust to local equilibrium but some will persist metastably depending on the time-temperature regime and melt/glass transformation.

Substrate-specific regulation of ubiquitination by the anaphase-promoting complex

PubMed Central

Song, Ling

2011-01-01

By orchestrating the sequential degradation of a large number of cell cycle regulators, the ubiquitin ligase anaphase-promoting complex (APC/C) is essential for proliferation in all eukaryotes. The correct timing of APC/C-dependent substrate degradation, a critical feature of progression through mitosis, was long known to be controlled by mechanisms targeting the core APC/C-machinery. Recent experiments, however have revealed an important contribution of substrate-specific regulation of the APC/C to achieve accurate cell division. In this perspective, we describe different mechanisms of substrate-specific APC/C-regulation and discuss their importance for cell division. PMID:21191176

Current status of the use of modalities in wound care: electrical stimulation and ultrasound therapy.

PubMed

Ennis, William J; Lee, Claudia; Plummer, Malgorzata; Meneses, Patricio

2011-01-01

Wound healing is a complex pathway that requires cells, an appropriate biochemical environment (i.e., cytokines, chemokines), an extracellular matrix, perfusion, and the application of both macrostrain and microstrain. The process is both biochemically complex and energy dependent. Healing can be assisted in difficult cases through the use of physical modalities. In the current literature, there is much debate over which treatment modality, dosage level, and timing is optimal. The mechanism of action for both electrical stimulation and ultrasound are reviewed along with possible clinical applications for the plastic surgeon.

Simple systems that exhibit self-directed replication

NASA Technical Reports Server (NTRS)

Reggia, James A.; Armentrout, Steven L.; Chou, Hui-Hsien; Peng, Yun

1993-01-01

Biological experience and intuition suggest that self-replication is an inherently complex phenomenon, and early cellular automata models support that conception. More recently, simpler computational models of self-directed replication called sheathed loops have been developed. It is shown here that 'unsheathing' these structures and altering certain assumptions about the symmetry of their components leads to a family of nontrivial self-replicating structures some substantially smaller and simpler than those previously reported. The dependence of replication time and transition function complexity on initial structure size, cell state symmetry, and neighborhood are examined. These results support the view that self-replication is not an inherently complex phenomenon but rather an emergent property arising from local interactions in systems that can be much simpler than is generally believed.

Markov and non-Markov processes in complex systems by the dynamical information entropy

NASA Astrophysics Data System (ADS)

Yulmetyev, R. M.; Gafarov, F. M.

1999-12-01

We consider the Markov and non-Markov processes in complex systems by the dynamical information Shannon entropy (DISE) method. The influence and important role of the two mutually dependent channels of entropy alternation (creation or generation of correlation) and anti-correlation (destroying or annihilation of correlation) have been discussed. The developed method has been used for the analysis of the complex systems of various natures: slow neutron scattering in liquid cesium, psychology (short-time numeral and pattern human memory and effect of stress on the dynamical taping-test), random dynamics of RR-intervals in human ECG (problem of diagnosis of various disease of the human cardio-vascular systems), chaotic dynamics of the parameters of financial markets and ecological systems.

Implications of Biospheric Energization

NASA Astrophysics Data System (ADS)

Budding, Edd; Demircan, Osman; Gündüz, Güngör; Emin Özel, Mehmet

2016-07-01

Our physical model relating to the origin and development of lifelike processes from very simple beginnings is reviewed. This molecular ('ABC') process is compared with the chemoton model, noting the role of the autocatalytic tuning to the time-dependent source of energy. This substantiates a Darwinian character to evolution. The system evolves from very simple beginnings to a progressively more highly tuned, energized and complex responding biosphere, that grows exponentially; albeit with a very low net growth factor. Rates of growth and complexity in the evolution raise disturbing issues of inherent stability. Autocatalytic processes can include a fractal character to their development allowing recapitulative effects to be observed. This property, in allowing similarities of pattern to be recognized, can be useful in interpreting complex (lifelike) systems.

Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)₃ Complexes.

PubMed

Natori, Yoshiki; Kitagawa, Yasutaka; Aoki, Shogo; Teramoto, Rena; Tada, Hayato; Era, Iori; Nakano, Masayoshi

2018-03-05

The fac -Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Therefore, in this study, differences in the electronic structures and optical properties among several substituted fac -Ir(ppy)₃ derivatives are examined in detail by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. On the basis of those results, we present rational design guidelines for absorption and emission color tuning by modifying the species of substituents and their substitution positions.

Intrinsic Multi-Scale Dynamic Behaviors of Complex Financial Systems.

PubMed

Ouyang, Fang-Yan; Zheng, Bo; Jiang, Xiong-Fei

2015-01-01

The empirical mode decomposition is applied to analyze the intrinsic multi-scale dynamic behaviors of complex financial systems. In this approach, the time series of the price returns of each stock is decomposed into a small number of intrinsic mode functions, which represent the price motion from high frequency to low frequency. These intrinsic mode functions are then grouped into three modes, i.e., the fast mode, medium mode and slow mode. The probability distribution of returns and auto-correlation of volatilities for the fast and medium modes exhibit similar behaviors as those of the full time series, i.e., these characteristics are rather robust in multi time scale. However, the cross-correlation between individual stocks and the return-volatility correlation are time scale dependent. The structure of business sectors is mainly governed by the fast mode when returns are sampled at a couple of days, while by the medium mode when returns are sampled at dozens of days. More importantly, the leverage and anti-leverage effects are dominated by the medium mode.

Neural Network Training by Integration of Adjoint Systems of Equations Forward in Time

NASA Technical Reports Server (NTRS)

Toomarian, Nikzad (Inventor); Barhen, Jacob (Inventor)

1999-01-01

A method and apparatus for supervised neural learning of time dependent trajectories exploits the concepts of adjoint operators to enable computation of the gradient of an objective functional with respect to the various parameters of the network architecture in a highly efficient manner. Specifically. it combines the advantage of dramatic reductions in computational complexity inherent in adjoint methods with the ability to solve two adjoint systems of equations together forward in time. Not only is a large amount of computation and storage saved. but the handling of real-time applications becomes also possible. The invention has been applied it to two examples of representative complexity which have recently been analyzed in the open literature and demonstrated that a circular trajectory can be learned in approximately 200 iterations compared to the 12000 reported in the literature. A figure eight trajectory was achieved in under 500 iterations compared to 20000 previously required. Tbc trajectories computed using our new method are much closer to the target trajectories than was reported in previous studies.

Neural network training by integration of adjoint systems of equations forward in time

NASA Technical Reports Server (NTRS)

Toomarian, Nikzad (Inventor); Barhen, Jacob (Inventor)

1992-01-01

A method and apparatus for supervised neural learning of time dependent trajectories exploits the concepts of adjoint operators to enable computation of the gradient of an objective functional with respect to the various parameters of the network architecture in a highly efficient manner. Specifically, it combines the advantage of dramatic reductions in computational complexity inherent in adjoint methods with the ability to solve two adjoint systems of equations together forward in time. Not only is a large amount of computation and storage saved, but the handling of real-time applications becomes also possible. The invention has been applied it to two examples of representative complexity which have recently been analyzed in the open literature and demonstrated that a circular trajectory can be learned in approximately 200 iterations compared to the 12000 reported in the literature. A figure eight trajectory was achieved in under 500 iterations compared to 20000 previously required. The trajectories computed using our new method are much closer to the target trajectories than was reported in previous studies.

Transport and Reactive Flow Modelling Using A Particle Tracking Method Based on Continuous Time Random Walks

NASA Astrophysics Data System (ADS)

Oliveira, R.; Bijeljic, B.; Blunt, M. J.; Colbourne, A.; Sederman, A. J.; Mantle, M. D.; Gladden, L. F.

2017-12-01

Mixing and reactive processes have a large impact on the viability of enhanced oil and gas recovery projects that involve acid stimulation and CO2 injection. To achieve a successful design of the injection schemes an accurate understanding of the interplay between pore structure, flow and reactive transport is necessary. Dependent on transport and reactive conditions, this complex coupling can also be dependent on initial rock heterogeneity across a variety of scales. To address these issues, we devise a new method to study transport and reactive flow in porous media at multiple scales. The transport model is based on an efficient Particle Tracking Method based on Continuous Time Random Walks (CTRW-PTM) on a lattice. Transport is modelled using an algorithm described in Rhodes and Blunt (2006) and Srinivasan et al. (2010); this model is expanded to enable for reactive flow predictions in subsurface rock undergoing a first-order fluid/solid chemical reaction. The reaction-induced alteration in fluid/solid interface is accommodated in the model through changes in porosity and flow field, leading to time dependent transport characteristics in the form of transit time distributions which account for rock heterogeneity change. This also enables the study of concentration profiles at the scale of interest. Firstly, we validate transport model by comparing the probability of molecular displacement (propagators) measured by Nuclear Magnetic Resonance (NMR) with our modelled predictions for concentration profiles. The experimental propagators for three different porous media of increasing complexity, a beadpack, a Bentheimer sandstone and a Portland carbonate, show a good agreement with the model. Next, we capture the time evolution of the propagators distribution in a reactive flow experiment, where hydrochloric acid is injected into a limestone rock. We analyse the time-evolving non-Fickian signatures for the transport during reactive flow and observe an increase in transport heterogeneity at latter times, representing the increase in rock heterogeneity. Evolution of transit time distribution is associated with the evolution of concentration profiles, thus highlighting the impact of initial rock structure on the reactive transport for a range of Pe and Da numbers.

Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

NASA Astrophysics Data System (ADS)

Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

2007-11-01

Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

Acute ethanol ingestion produces dose-dependent effects on motor behavior in the honey bee (Apis mellifera).

PubMed

Maze, Ian S; Wright, Geraldine A; Mustard, Julie A

2006-01-01

Ethanol consumption produces characteristic behavioral states in animals that include sedation, disorientation, and disruption of motor function. Using individual honey bees, we assessed the effects of ethanol ingestion on motor function via continuous observations of their behavior. Consumption of 1 M sucrose solutions containing a range of ethanol doses led to hemolymph ethanol levels of approximately 40-100 mM. Using ethanol doses in this range, we observed time and dose-dependent effects of ethanol on the percent of time our subjects spent walking, stopped, or upside down, and on the duration and frequency of bouts of behavior. The effects on grooming and flying behavior were more complex. Behavioral recovery from ethanol treatment was both time and ethanol dose dependent, occurring between 12 and 24 h post-ingestion for low doses and at 24-48 h for higher doses. Furthermore, the amount of ethanol measured in honey bee hemolymph appeared to correlate with recovery. We predict that the honey bee will prove to be an excellent model system for studying the influence of ethanol on the neural mechanisms underlying behavior.

Collagen insulated from tensile damage by domains that unfold reversibly: in situ X-ray investigation of mechanical yield and damage repair in the mussel byssus

PubMed Central

Harrington, Matthew J.; Gupta, Himadri S.; Fratzl, Peter; Waite, J. Herbert

2009-01-01

The byssal threads of the California mussel, Mytilus californianus, are highly hysteretic, elastomeric fibers that collectively perform a holdfast function in wave-swept rocky seashore habitats. Following cyclic loading past the mechanical yield point, threads exhibit a damage-dependent reduction in mechanical performance. However, the distal portion of the byssal thread is capable of recovering initial material properties through a time-dependent healing process in the absence of active cellular metabolism. Byssal threads are composed almost exclusively of multi-domain hybrid collagens known as preCols, which largely determine the mechanical properties of the thread. Here, the structure-property relationships that govern thread mechanical performance are further probed. The molecular rearrangements that occur during yield and damage repair were investigated using time-resolved in situ wide angle X-ray diffraction (WAXD) coupled with cyclic tensile loading of threads and through thermally enhanced damage-repair studies. Results indicate that the collagen domains in byssal preCols are mechanically protected by the unfolding of sacrificial non-collagenous domains that refold on a slower time-scale. Time-dependent healing is primarily attributed to stochastic recoupling of broken histidine-metal coordination complexes. PMID:19275941

Teaching cardiovascular physiology with equivalent electronic circuits in a practically oriented teaching module.

PubMed

Ribaric, Samo; Kordas, Marjan

2011-06-01

Here, we report on a new tool for teaching cardiovascular physiology and pathophysiology that promotes qualitative as well as quantitative thinking about time-dependent physiological phenomena. Quantification of steady and presteady-state (transient) cardiovascular phenomena is traditionally done by differential equations, but this is time consuming and unsuitable for most undergraduate medical students. As a result, quantitative thinking about time-dependent physiological phenomena is often not extensively dealt with in an undergraduate physiological course. However, basic concepts of steady and presteady state can be explained with relative simplicity, without the introduction of differential equation, with equivalent electronic circuits (EECs). We introduced undergraduate medical students to the concept of simulating cardiovascular phenomena with EECs. EEC simulations facilitate the understanding of simple or complex time-dependent cardiovascular physiological phenomena by stressing the analogies between EECs and physiological processes. Student perceptions on using EEC to simulate, study, and understand cardiovascular phenomena were documented over a 9-yr period, and the impact of the course on the students' knowledge of selected basic facts and concepts in cardiovascular physiology was evaluated over a 3-yr period. We conclude that EECs are a valuable tool for teaching cardiovascular physiology concepts and that EECs promote active learning.

Ultraslow dielectric relaxation process in supercooled polyhydric alcohols

NASA Astrophysics Data System (ADS)

Yomogida, Yoshiki; Minoguchi, Ayumi; Nozaki, Ryusuke

2006-04-01

Complex permittivity was obtained on glycerol, xylitol, sorbitol and sorbitol-xylitol mixtures in the supercooled liquid state in the frequency range between 10μHz and 500MHz at temperatures near and above the glass transition temperature. For all the materials, a dielectric relaxation process was observed in addition to the well-known structural α and Johari-Goldstein β relaxation process [G. P. Johari and M. Goldstein, J. Chem. Phys. 53, 2372 (1970)]. The relaxation time for the new process is always larger than that for the α process. The relaxation time shows non-Arrhenius temperature dependence with correlation to the behavior of the α process and it depends on the molecular size systematically. The dielectric relaxation strength for the new process shows the effect of thermal history and decreases exponentially with time at a constant temperature. It can be considered that a nonequilibrium dynamics causes the new process.

Spatial-dependence recurrence sample entropy

NASA Astrophysics Data System (ADS)

Pham, Tuan D.; Yan, Hong

2018-03-01

Measuring complexity in terms of the predictability of time series is a major area of research in science and engineering, and its applications are spreading throughout many scientific disciplines, where the analysis of physiological signals is perhaps the most widely reported in literature. Sample entropy is a popular measure for quantifying signal irregularity. However, the sample entropy does not take sequential information, which is inherently useful, into its calculation of sample similarity. Here, we develop a method that is based on the mathematical principle of the sample entropy and enables the capture of sequential information of a time series in the context of spatial dependence provided by the binary-level co-occurrence matrix of a recurrence plot. Experimental results on time-series data of the Lorenz system, physiological signals of gait maturation in healthy children, and gait dynamics in Huntington's disease show the potential of the proposed method.

Investigation of dissociative electron attachment to 2'-deoxycytidine-3'-monophosphate using DFT method and time dependent wave packet approach

NASA Astrophysics Data System (ADS)

Bhowmick, Somnath; B, Renjith; Mishra, Manoj K.; Sarma, Manabendra

2012-08-01

Effect of electron correlation on single strand breaks (SSBs) induced by low energy electron (LEE) has been investigated in a fragment excised from a DNA, viz., 2'-deoxycytidine-3'-monophosphate [3'-dCMPH] molecule in gas phase at DFT-B3LYP/6-31+G(d) accuracy level and using local complex potential based time dependent wave packet (LCP-TDWP) approach. The results obtained, in conjunction with our earlier investigation, show the possibility of SSB at very low energy (0.15 eV) where the LEE transfers from π* to σ* resonance state which resembles a SN2 type mechanism. In addition, for the first time, an indication of quantum mechanical tunneling in strand breaking is seen from the highest anionic bound vibrational state (χ5), which may have a substantial role during DNA damage.

Vibrational dynamics of hydrogen-bonded complexes in solutions studied with ultrafast infrared pump-probe spectroscopy.

PubMed

Banno, Motohiro; Ohta, Kaoru; Yamaguchi, Sayuri; Hirai, Satori; Tominaga, Keisuke

2009-09-15

In aqueous solution, the basis of all living processes, hydrogen bonding exerts a powerful effect on chemical reactivity. The vibrational energy relaxation (VER) process in hydrogen-bonded complexes in solution is sensitive to the microscopic environment around the oscillator and to the geometrical configuration of the hydrogen-bonded complexes. In this Account, we describe the use of time-resolved infrared (IR) pump-probe spectroscopy to study the vibrational dynamics of (i) the carbonyl CO stretching modes in protic solvents and (ii) the OH stretching modes of phenol and carboxylic acid. In these cases, the carbonyl group acts as a hydrogen-bond acceptor, whereas the hydroxyl group acts as a hydrogen-bond donor. These vibrational modes have different properties depending on their respective chemical bonds, suggesting that hydrogen bonding may have different mechanisms and effects on the VER of the CO and OH modes than previously understood. The IR pump-probe signals of the CO stretching mode of 9-fluorenone and methyl acetate in alcohol, as well as that of acetic acid in water, include several components with different time constants. Quantum chemical calculations indicate that the dynamical components are the result of various hydrogen-bonded complexes that form between solute and solvent molecules. The acceleration of the VER is due to the increasing vibrational density of states caused by the formation of hydrogen bonds. The vibrational dynamics of the OH stretching mode in hydrogen-bonded complexes were studied in several systems. For phenol-base complexes, the decay time constant of the pump-probe signal decreases as the band peak of the IR absorption spectrum shifts to lower wavenumbers (the result of changing the proton acceptor). For phenol oligomers, the decay time constant of the pump-probe signal decreases as the probe wavenumber decreases. These observations show that the VER time strongly correlates with the strength of hydrogen bonding. This acceleration may be due to increased coupling between the OH stretching mode and the accepting mode of the VER, because the low-frequency shift caused by hydrogen bond formation is very large. Unlike phenol oligomers, however, the pump-probe signals of phenol-base complexes did not exhibit probe frequency dependence. For these complexes, rapid interconversion between different conformations causes rapid fluctuations in the vibrational frequency of the OH stretching modes, and these fluctuations level the VER times of different conformations. For the benzoic acid dimer, a quantum beat at a frequency of around 100 cm(-1) is superimposed on the pump-probe signal. This result indicates the presence of strong anharmonic coupling between the intramolecular OH stretching and the intermolecular stretching modes. From a two-dimensional plot of the OH stretching wavenumber and the low-frequency wavenumber, the wavenumber of the low-frequency mode is found to increase monotonically as the probe wavenumber is shifted toward lower wavenumbers. Our results represent a quantitative determination of the acceleration of VER by the formation of hydrogen bonds. Our studies merit further evaluation and raise fundamental questions about the current theory of vibrational dynamics in the condensed phase.

Assessment of wear dependence parameters in complex model of cutting tool wear

NASA Astrophysics Data System (ADS)

Antsev, A. V.; Pasko, N. I.; Antseva, N. V.

2018-03-01

This paper addresses wear dependence of the generic efficient life period of cutting tools taken as an aggregate of the law of tool wear rate distribution and dependence of parameters of this law's on the cutting mode, factoring in the random factor as exemplified by the complex model of wear. The complex model of wear takes into account the variance of cutting properties within one batch of tools, variance in machinability within one batch of workpieces, and the stochastic nature of the wear process itself. A technique of assessment of wear dependence parameters in a complex model of cutting tool wear is provided. The technique is supported by a numerical example.

Control of human adenovirus type 5 gene expression by cellular Daxx/ATRX chromatin-associated complexes

PubMed Central

Schreiner, Sabrina; Bürck, Carolin; Glass, Mandy; Groitl, Peter; Wimmer, Peter; Kinkley, Sarah; Mund, Andreas; Everett, Roger D.; Dobner, Thomas

2013-01-01

Death domain–associated protein (Daxx) cooperates with X-linked α-thalassaemia retardation syndrome protein (ATRX), a putative member of the sucrose non-fermentable 2 family of ATP-dependent chromatin-remodelling proteins, acting as the core ATPase subunit in this complex, whereas Daxx is the targeting factor, leading to histone deacetylase recruitment, H3.3 deposition and transcriptional repression of cellular promoters. Despite recent findings on the fundamental importance of chromatin modification in host-cell gene regulation, it remains unclear whether adenovirus type 5 (Ad5) transcription is regulated by cellular chromatin remodelling to allow efficient virus gene expression. Here, we focus on the repressive role of the Daxx/ATRX complex during Ad5 replication, which depends on intact protein–protein interaction, as negative regulation could be relieved with a Daxx mutant that is unable to interact with ATRX. To ensure efficient viral replication, Ad5 E1B-55K protein inhibits Daxx and targets ATRX for proteasomal degradation in cooperation with early region 4 open reading frame protein 6 and cellular components of a cullin-dependent E3-ubiquitin ligase. Our studies illustrate the importance and diversity of viral factors antagonizing Daxx/ATRX-mediated repression of viral gene expression and shed new light on the modulation of cellular chromatin remodelling factors by Ad5. We show for the first time that cellular Daxx/ATRX chromatin remodelling complexes play essential roles in Ad gene expression and illustrate the importance of early viral proteins to counteract cellular chromatin remodelling. PMID:23396441

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

Regression analysis for bivariate gap time with missing first gap time data.

PubMed

Huang, Chia-Hui; Chen, Yi-Hau

2017-01-01

We consider ordered bivariate gap time while data on the first gap time are unobservable. This study is motivated by the HIV infection and AIDS study, where the initial HIV contracting time is unavailable, but the diagnosis times for HIV and AIDS are available. We are interested in studying the risk factors for the gap time between initial HIV contraction and HIV diagnosis, and gap time between HIV and AIDS diagnoses. Besides, the association between the two gap times is also of interest. Accordingly, in the data analysis we are faced with two-fold complexity, namely data on the first gap time is completely missing, and the second gap time is subject to induced informative censoring due to dependence between the two gap times. We propose a modeling framework for regression analysis of bivariate gap time under the complexity of the data. The estimating equations for the covariate effects on, as well as the association between, the two gap times are derived through maximum likelihood and suitable counting processes. Large sample properties of the resulting estimators are developed by martingale theory. Simulations are performed to examine the performance of the proposed analysis procedure. An application of data from the HIV and AIDS study mentioned above is reported for illustration.

Spacelab mission dependent training parametric resource requirements study

NASA Technical Reports Server (NTRS)

Ogden, D. H.; Watters, H.; Steadman, J.; Conrad, L.

1976-01-01

Training flows were developed for typical missions, resource relationships analyzed, and scheduling optimization algorithms defined. Parametric analyses were performed to study the effect of potential changes in mission model, mission complexity and training time required on the resource quantities required to support training of payload or mission specialists. Typical results of these analyses are presented both in graphic and tabular form.

Long-range dependence in earthquake-moment release and implications for earthquake occurrence probability.

PubMed

Barani, Simone; Mascandola, Claudia; Riccomagno, Eva; Spallarossa, Daniele; Albarello, Dario; Ferretti, Gabriele; Scafidi, Davide; Augliera, Paolo; Massa, Marco

2018-03-28

Since the beginning of the 1980s, when Mandelbrot observed that earthquakes occur on 'fractal' self-similar sets, many studies have investigated the dynamical mechanisms that lead to self-similarities in the earthquake process. Interpreting seismicity as a self-similar process is undoubtedly convenient to bypass the physical complexities related to the actual process. Self-similar processes are indeed invariant under suitable scaling of space and time. In this study, we show that long-range dependence is an inherent feature of the seismic process, and is universal. Examination of series of cumulative seismic moment both in Italy and worldwide through Hurst's rescaled range analysis shows that seismicity is a memory process with a Hurst exponent H ≈ 0.87. We observe that H is substantially space- and time-invariant, except in cases of catalog incompleteness. This has implications for earthquake forecasting. Hence, we have developed a probability model for earthquake occurrence that allows for long-range dependence in the seismic process. Unlike the Poisson model, dependent events are allowed. This model can be easily transferred to other disciplines that deal with self-similar processes.

Modulation of learning and memory by the targeted deletion of the circadian clock gene Bmal1 in forebrain circuits.

PubMed

Snider, Kaitlin H; Dziema, Heather; Aten, Sydney; Loeser, Jacob; Norona, Frances E; Hoyt, Kari; Obrietan, Karl

2016-07-15

A large body of literature has shown that the disruption of circadian clock timing has profound effects on mood, memory and complex thinking. Central to this time keeping process is the master circadian pacemaker located within the suprachiasmatic nucleus (SCN). Of note, within the central nervous system, clock timing is not exclusive to the SCN, but rather, ancillary oscillatory capacity has been detected in a wide range of cell types and brain regions, including forebrain circuits that underlie complex cognitive processes. These observations raise questions about the hierarchical and functional relationship between the SCN and forebrain oscillators, and, relatedly, about the underlying clock-gated synaptic circuitry that modulates cognition. Here, we utilized a clock knockout strategy in which the essential circadian timing gene Bmal1 was selectively deleted from excitatory forebrain neurons, whilst the SCN clock remained intact, to test the role of forebrain clock timing in learning, memory, anxiety, and behavioral despair. With this model system, we observed numerous effects on hippocampus-dependent measures of cognition. Mice lacking forebrain Bmal1 exhibited deficits in both acquisition and recall on the Barnes maze. Notably, loss of forebrain Bmal1 abrogated time-of-day dependent novel object location memory. However, the loss of Bmal1 did not alter performance on the elevated plus maze, open field assay, and tail suspension test, indicating that this phenotype specifically impairs cognition but not affect. Together, these data suggest that forebrain clock timing plays a critical role in shaping the efficiency of learning and memory retrieval over the circadian day. Copyright © 2016 Elsevier B.V. All rights reserved.

Learning Probabilistic Inference through Spike-Timing-Dependent Plasticity.

PubMed

Pecevski, Dejan; Maass, Wolfgang

2016-01-01

Numerous experimental data show that the brain is able to extract information from complex, uncertain, and often ambiguous experiences. Furthermore, it can use such learnt information for decision making through probabilistic inference. Several models have been proposed that aim at explaining how probabilistic inference could be performed by networks of neurons in the brain. We propose here a model that can also explain how such neural network could acquire the necessary information for that from examples. We show that spike-timing-dependent plasticity in combination with intrinsic plasticity generates in ensembles of pyramidal cells with lateral inhibition a fundamental building block for that: probabilistic associations between neurons that represent through their firing current values of random variables. Furthermore, by combining such adaptive network motifs in a recursive manner the resulting network is enabled to extract statistical information from complex input streams, and to build an internal model for the distribution p (*) that generates the examples it receives. This holds even if p (*) contains higher-order moments. The analysis of this learning process is supported by a rigorous theoretical foundation. Furthermore, we show that the network can use the learnt internal model immediately for prediction, decision making, and other types of probabilistic inference.

Hidden physics models: Machine learning of nonlinear partial differential equations

NASA Astrophysics Data System (ADS)

Raissi, Maziar; Karniadakis, George Em

2018-03-01

While there is currently a lot of enthusiasm about "big data", useful data is usually "small" and expensive to acquire. In this paper, we present a new paradigm of learning partial differential equations from small data. In particular, we introduce hidden physics models, which are essentially data-efficient learning machines capable of leveraging the underlying laws of physics, expressed by time dependent and nonlinear partial differential equations, to extract patterns from high-dimensional data generated from experiments. The proposed methodology may be applied to the problem of learning, system identification, or data-driven discovery of partial differential equations. Our framework relies on Gaussian processes, a powerful tool for probabilistic inference over functions, that enables us to strike a balance between model complexity and data fitting. The effectiveness of the proposed approach is demonstrated through a variety of canonical problems, spanning a number of scientific domains, including the Navier-Stokes, Schrödinger, Kuramoto-Sivashinsky, and time dependent linear fractional equations. The methodology provides a promising new direction for harnessing the long-standing developments of classical methods in applied mathematics and mathematical physics to design learning machines with the ability to operate in complex domains without requiring large quantities of data.

Learning Probabilistic Inference through Spike-Timing-Dependent Plasticity123

PubMed Central

Pecevski, Dejan

2016-01-01

Abstract Numerous experimental data show that the brain is able to extract information from complex, uncertain, and often ambiguous experiences. Furthermore, it can use such learnt information for decision making through probabilistic inference. Several models have been proposed that aim at explaining how probabilistic inference could be performed by networks of neurons in the brain. We propose here a model that can also explain how such neural network could acquire the necessary information for that from examples. We show that spike-timing-dependent plasticity in combination with intrinsic plasticity generates in ensembles of pyramidal cells with lateral inhibition a fundamental building block for that: probabilistic associations between neurons that represent through their firing current values of random variables. Furthermore, by combining such adaptive network motifs in a recursive manner the resulting network is enabled to extract statistical information from complex input streams, and to build an internal model for the distribution p* that generates the examples it receives. This holds even if p* contains higher-order moments. The analysis of this learning process is supported by a rigorous theoretical foundation. Furthermore, we show that the network can use the learnt internal model immediately for prediction, decision making, and other types of probabilistic inference. PMID:27419214

Traveling Wave Modes of a Plane Layered Anelastic Earth

DTIC Science & Technology

2016-05-20

dependent anelastic moduli. The anelastic moduli must be frequency dependent and satisfy the Kramers- Kronig relations to preserve causality. The...the complex, frequency dependent moduli satisfy the Kramers- Kronig relations. Stable, well-behaved numerical algorithms exist for solving the complex

Constitutional mechanisms of vulnerability and resilience to nicotine dependence

PubMed Central

Hiroi, N; Scott, D

2017-01-01

The core nature of nicotine dependence is evident in wide variations in how individuals become and remain smokers. Individuals with pre-existing behavioral traits are more likely to develop nicotine dependence and experience difficulty when attempting to quit. Many molecular factors likely contribute to individual variations in the development of nicotine dependence and behavioral traits in complex manners. However, the identification of such molecules has been hampered by the phenotypic complexity of nicotine dependence and the complex ways molecules affect elements of nicotine dependence. We hypothesize that nicotine dependence is, in part, a result of interactions between nicotine and pre-existing behavioral traits. This perspective suggests that the identification of the molecular bases of such pre-existing behavioral traits will contribute to the development of effective methods for reducing smoking dependence and for helping smokers to quit. PMID:19238150

pH-selective mutagenesis of protein-protein interfaces: in silico design of therapeutic antibodies with prolonged half-life.

PubMed

Spassov, Velin Z; Yan, Lisa

2013-04-01

Understanding the effects of mutation on pH-dependent protein binding affinity is important in protein design, especially in the area of protein therapeutics. We propose a novel method for fast in silico mutagenesis of protein-protein complexes to calculate the effect of mutation as a function of pH. The free energy differences between the wild type and mutants are evaluated from a molecular mechanics model, combined with calculations of the equilibria of proton binding. The predicted pH-dependent energy profiles demonstrate excellent agreement with experimentally measured pH-dependency of the effect of mutations on the dissociation constants for the complex of turkey ovomucoid third domain (OMTKY3) and proteinase B. The virtual scanning mutagenesis identifies all hotspots responsible for pH-dependent binding of immunoglobulin G (IgG) to neonatal Fc receptor (FcRn) and the results support the current understanding of the salvage mechanism of the antibody by FcRn based on pH-selective binding. The method can be used to select mutations that change the pH-dependent binding profiles of proteins and guide the time consuming and expensive protein engineering experiments. As an application of this method, we propose a computational strategy to search for mutations that can alter the pH-dependent binding behavior of IgG to FcRn with the aim of improving the half-life of therapeutic antibodies in the target organism. Copyright © 2013 Wiley Periodicals, Inc.

Time-resolved coherent Raman spectroscopy by high-speed pump-probe delay scanning.

PubMed

Domingue, S R; Winters, D G; Bartels, R A

2014-07-15

Using a spinning window pump-probe delay scanner, we demonstrate a means of acquiring time-resolved vibrational spectra at rates up to 700 Hz. The time-dependent phase shift accumulated by the probe pulse in the presence of a coherently vibrating sample gives rise to a Raman-induced frequency shifting readily detectable in a balanced detector. This rapid delay scanning system represents a 23-fold increase in averaging speed and is >10× faster than state-of-the-art voice coil delay lines. These advancements make pump-probe spectroscopy a more practical means of imaging complex media.

Multiscale time-dependent density functional theory: Demonstration for plasmons.

PubMed

Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

2017-08-07

Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

Automatic detection of key innovations, rate shifts, and diversity-dependence on phylogenetic trees.

PubMed

Rabosky, Daniel L

2014-01-01

A number of methods have been developed to infer differential rates of species diversification through time and among clades using time-calibrated phylogenetic trees. However, we lack a general framework that can delineate and quantify heterogeneous mixtures of dynamic processes within single phylogenies. I developed a method that can identify arbitrary numbers of time-varying diversification processes on phylogenies without specifying their locations in advance. The method uses reversible-jump Markov Chain Monte Carlo to move between model subspaces that vary in the number of distinct diversification regimes. The model assumes that changes in evolutionary regimes occur across the branches of phylogenetic trees under a compound Poisson process and explicitly accounts for rate variation through time and among lineages. Using simulated datasets, I demonstrate that the method can be used to quantify complex mixtures of time-dependent, diversity-dependent, and constant-rate diversification processes. I compared the performance of the method to the MEDUSA model of rate variation among lineages. As an empirical example, I analyzed the history of speciation and extinction during the radiation of modern whales. The method described here will greatly facilitate the exploration of macroevolutionary dynamics across large phylogenetic trees, which may have been shaped by heterogeneous mixtures of distinct evolutionary processes.

Automatic Detection of Key Innovations, Rate Shifts, and Diversity-Dependence on Phylogenetic Trees

PubMed Central

Rabosky, Daniel L.

2014-01-01

A number of methods have been developed to infer differential rates of species diversification through time and among clades using time-calibrated phylogenetic trees. However, we lack a general framework that can delineate and quantify heterogeneous mixtures of dynamic processes within single phylogenies. I developed a method that can identify arbitrary numbers of time-varying diversification processes on phylogenies without specifying their locations in advance. The method uses reversible-jump Markov Chain Monte Carlo to move between model subspaces that vary in the number of distinct diversification regimes. The model assumes that changes in evolutionary regimes occur across the branches of phylogenetic trees under a compound Poisson process and explicitly accounts for rate variation through time and among lineages. Using simulated datasets, I demonstrate that the method can be used to quantify complex mixtures of time-dependent, diversity-dependent, and constant-rate diversification processes. I compared the performance of the method to the MEDUSA model of rate variation among lineages. As an empirical example, I analyzed the history of speciation and extinction during the radiation of modern whales. The method described here will greatly facilitate the exploration of macroevolutionary dynamics across large phylogenetic trees, which may have been shaped by heterogeneous mixtures of distinct evolutionary processes. PMID:24586858

Faster Synthesis of Beta-Diketonate Ternary Europium Complexes: Elapsed Times & Reaction Yields

PubMed Central

Lima, Nathalia B. D.; Silva, Anderson I. S.; Gerson, P. C.; Gonçalves, Simone M. C.; Simas, Alfredo M.

2015-01-01

β-diketonates are customary bidentate ligands in highly luminescent ternary europium complexes, such as Eu(β-diketonate)3(L)2, where L stands for a nonionic ligand. Usually, the syntheses of these complexes start by adding, to an europium salt such as EuCl3(H2O)6, three equivalents of β-diketonate ligands to form the complexes Eu(β-diketonate)3(H2O)2. The nonionic ligands are subsequently added to form the target complexes Eu(β-diketonate)3(L)2. However, the Eu(β-diketonate)3(H2O)2 intermediates are frequently both difficult and slow to purify by recrystallization, a step which usually takes a long time, varying from days to several weeks, depending on the chosen β-diketonate. In this article, we advance a novel synthetic technique which does not use Eu(β-diketonate)3(H2O)2 as an intermediate. Instead, we start by adding 4 equivalents of a monodentate nonionic ligand L straight to EuCl3(H2O)6 to form a new intermediate: EuCl3(L)4(H2O)n, with n being either 3 or 4. The advantage is that these intermediates can now be easily, quickly, and efficiently purified. The β-diketonates are then carefully added to this intermediate to form the target complexes Eu(β-diketonate)3(L)2. For the cases studied, the 20-day average elapsed time reduced to 10 days for the faster synthesis, together with an improvement in the overall yield from 42% to 69%. PMID:26710103

Engineering applications and analysis of vibratory motion fourth order fluid film over the time dependent heated flat plate

NASA Astrophysics Data System (ADS)

Mohmand, Muhammad Ismail; Mamat, Mustafa Bin; Shah, Qayyum

2017-07-01

This article deals with the time dependent analysis of thermally conducting and Magneto-hydrodynamic (MHD) liquid film flow of a fourth order fluid past a vertical and vibratory plate. In this article have been developed for higher order complex nature fluids. The governing-equations have been modeled in the terms of nonlinear partial differential equations with the help of physical boundary circumstances. Two different analytical approaches i.e. Adomian decomposition method (ADM) and the optimal homotopy asymptotic method (OHAM), have been used for discoveryof the series clarification of the problems. Solutions obtained via two diversemethods have been compared using the graphs, tables and found an excellent contract. Variants of the embedded flow parameters in the solution have been analysed through the graphical diagrams.

Scattering of accelerated wave packets

NASA Astrophysics Data System (ADS)

Longhi, S.; Horsley, S. A. R.; Della Valle, G.

2018-03-01

Wave-packet scattering from a stationary potential is significantly modified when the wave packet is subject to an external time-dependent force during the interaction. In the semiclassical limit, wave-packet motion is simply described by Newtonian equations, and the external force can, for example, cancel the potential force, making a potential barrier transparent. Here we consider wave-packet scattering from reflectionless potentials, where in general the potential becomes reflective when probed by an accelerated wave packet. In the particular case of the recently introduced class of complex Kramers-Kronig potentials we show that a broad class of time-dependent forces can be applied without inducing any scattering, while there is a breakdown of the reflectionless property when there is a broadband distribution of initial particle momentum, involving both positive and negative components.

Neutron flux spectrum revealed by Nb-based current-biased kinetic inductance detector with a 10B conversion layer

NASA Astrophysics Data System (ADS)

Miyajima, Shigeyuki; Shishido, Hiroaki; Narukami, Yoshito; Yoshioka, Naohito; Fujimaki, Akira; Hidaka, Mutsuo; Oikawa, Kenichi; Harada, Masahide; Oku, Takayuki; Arai, Masatoshi; Ishida, Takekazu

2017-01-01

We successfully derived the time-dependent flux of pulsed neutrons using a superconducting Nb-based current-biased kinetic inductance detector (CB-KID) with a 10B conversion layer at Japan Proton Accelerator Research Complex. Our CB-KID is a meander line made of a 40-nm-thick Nb thin film with 1 - μm line width, which is covered with a 150-nm-thick 10B conversion layer. The detector works at a temperature below 4 K. The evaluated detection efficiency of the CB-KID in this experiment is 0.23 % at the neutron energy of 25.4 meV. The time-dependent flux spectra of pulsed neutrons thus obtained are in good agreement with the results obtained by the Monte Carlo simulations.

Structural characterization of 1,8-naphthalimides and in vitro microbiological activity of their Cu(II) and Zn(II) complexes

NASA Astrophysics Data System (ADS)

Grabchev, Ivo; Yordanova, Stanislava; Bosch, Paula; Vasileva-Tonkova, Evgenia; Kukeva, Rositsa; Stoyanov, Stanimir; Stoyanova, Radostina

2017-02-01

Two new 1,8-naphthalimide derivatives (NI1 and NI2) have been synthesized and characterized. The photophysical properties of the new compounds have been investigated in organic solvents of different polarity. It has been shown that both compounds are solvent depended. Cu(II) and Zn(II) complexes of NI2 were obtained and characterized by IR-NMR, fluorescence and EPR spectroscopy. The influence of different metal cations on the fluorescence intensity has been investigated in acetonitrile solution. Antimicrobial composite PLA-metal complexes materials have been obtained for the first time. Microbiological activity of both metal complexes has been investigated in vitro against different Gram-positive and Gram-negative bacteria and two yeasts. The various antimicrobial activities and the minimum inhibitory concentrations (MICs) of both complexes have been determined. The microbiological activity of composite materials PLA-metal complexes in thin polymeric film has also been investigated. The results suggest that the new metal complexes could find application in designing new antimicrobial preparations to control the spread of infections.

DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic

NASA Astrophysics Data System (ADS)

Han, Deming; Gong, Ping; Lv, Shuhui; Zhao, Lihui; Zhao, Henan

2018-05-01

The photophysical properties of four Ir(III) complexes have been investigated by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. The theoretical calculation shows that the lowest-lying singlet absorptions for complexes 1-4 are located at 387, 385, 418 and 386 nm, respectively. For 1-4, the phosphorescence at 465, 485, 494 and 478 nm is mainly attributed to the LUMO → HOMO and LUMO → HOMO-1 transition configurations characteristics. In addition, ionisation potential (IP), electron affinities (EAs) and reorganisation energy have been investigated to evaluate the charge transfer and balance properties between hole and electron. The balance of the reorganisation energies for complex 3 is better than others. The difference between hole transport and electron transport for complex 3 is the smallest among these complexes, which is beneficial to achieve the hole and electron transfer balance in emitting layer.

Stabilization and activation of alpha-chymotrypsin in water-organic solvent systems by complex formation with oligoamines.

PubMed

Kudryashova, Elena V; Artemova, Tatiana M; Vinogradov, Alexei A; Gladilin, Alexander K; Mozhaev, Vadim V; Levashov, Andrey V

2003-04-01

Formation of enzyme-oligoamine complexes was suggested as an approach to obtain biocatalysts with enhanced resistance towards inactivation in water-organic media. Complex formation results in broadening (by 20-40% v/v ethanol) of the range of cosolvent concentrations where the enzyme retains its catalytic activity (stabilization effect). At moderate cosolvent concentrations (20-40% v/v) complex formation activates the enzyme (by 3-6 times). The magnitude of activation and stabilization effects increases with the number of possible electrostatic contacts between the protein surface and the molecules of oligoamines (OA). Circular dichroism spectra in the far-UV region show that complex formation stabilizes protein conformation and prevents aggregation in water-organic solvent mixtures. Two populations of the complexes with different thermodynamic stabilities were found in alpha-chymotrypsin (CT)-OA systems depending on the CT/OA ratio. The average dissociation constants and stoichiometries of both low- and high-affinity populations of the complexes were estimated. It appears that it is the low-affinity sites on the CT surface that are responsible for the activation effect.

Fuzzy Cognitive and Social Negotiation Agent Strategy for Computational Collective Intelligence

NASA Astrophysics Data System (ADS)

Chohra, Amine; Madani, Kurosh; Kanzari, Dalel

Finding the adequate (win-win solutions for both parties) negotiation strategy with incomplete information for autonomous agents, even in one-to-one negotiation, is a complex problem. Elsewhere, negotiation behaviors, in which the characters such as conciliatory or aggressive define a 'psychological' aspect of the negotiator personality, play an important role. The aim of this paper is to develop a fuzzy cognitive and social negotiation strategy for autonomous agents with incomplete information, where the characters conciliatory, neutral, or aggressive, are suggested to be integrated in negotiation behaviors (inspired from research works aiming to analyze human behavior and those on social negotiation psychology). For this purpose, first, one-to-one bargaining process, in which a buyer agent and a seller agent negotiate over single issue (price), is developed for a time-dependent strategy (based on time-dependent behaviors of Faratin et al.) and for a fuzzy cognitive and social strategy. Second, experimental environments and measures, allowing a set of experiments, carried out for different negotiation deadlines of buyer and seller agents, are detailed. Third, experimental results for both time-dependent and fuzzy cognitive and social strategies are presented, analyzed, and compared for different deadlines of agents. The suggested fuzzy cognitive and social strategy allows agents to improve the negotiation process, with regard to the time-dependent one, in terms of agent utilities, round number to reach an agreement, and percentage of agreements.

Dynamic Divisive Normalization Predicts Time-Varying Value Coding in Decision-Related Circuits

PubMed Central

LoFaro, Thomas; Webb, Ryan; Glimcher, Paul W.

2014-01-01

Normalization is a widespread neural computation, mediating divisive gain control in sensory processing and implementing a context-dependent value code in decision-related frontal and parietal cortices. Although decision-making is a dynamic process with complex temporal characteristics, most models of normalization are time-independent and little is known about the dynamic interaction of normalization and choice. Here, we show that a simple differential equation model of normalization explains the characteristic phasic-sustained pattern of cortical decision activity and predicts specific normalization dynamics: value coding during initial transients, time-varying value modulation, and delayed onset of contextual information. Empirically, we observe these predicted dynamics in saccade-related neurons in monkey lateral intraparietal cortex. Furthermore, such models naturally incorporate a time-weighted average of past activity, implementing an intrinsic reference-dependence in value coding. These results suggest that a single network mechanism can explain both transient and sustained decision activity, emphasizing the importance of a dynamic view of normalization in neural coding. PMID:25429145

Low dimensional temporal organization of spontaneous eye blinks in adults with developmental disabilities and stereotyped movement disorder.

PubMed

Lee, Mei-Hua; Bodfish, James W; Lewis, Mark H; Newell, Karl M

2010-01-01

This study investigated the mean rate and time-dependent sequential organization of spontaneous eye blinks in adults with intellectual and developmental disability (IDD) and individuals from this group who were additionally categorized with stereotypic movement disorder (IDD+SMD). The mean blink rate was lower in the IDD+SMD group than the IDD group and both of these groups had a lower blink rate than a contrast group of healthy adults. In the IDD group the n to n+1 sequential organization over time of the eye-blink durations showed a stronger compensatory organization than the contrast group suggesting decreased complexity/dimensionality of eye-blink behavior. Very low blink rate (and thus insufficient time series data) precluded analysis of time-dependent sequential properties in the IDD+SMD group. These findings support the hypothesis that both IDD and SMD are associated with a reduction in the dimension and adaptability of movement behavior and that this may serve as a risk factor for the expression of abnormal movements.

Aging scaled Brownian motion

NASA Astrophysics Data System (ADS)

Safdari, Hadiseh; Chechkin, Aleksei V.; Jafari, Gholamreza R.; Metzler, Ralf

2015-04-01

Scaled Brownian motion (SBM) is widely used to model anomalous diffusion of passive tracers in complex and biological systems. It is a highly nonstationary process governed by the Langevin equation for Brownian motion, however, with a power-law time dependence of the noise strength. Here we study the aging properties of SBM for both unconfined and confined motion. Specifically, we derive the ensemble and time averaged mean squared displacements and analyze their behavior in the regimes of weak, intermediate, and strong aging. A very rich behavior is revealed for confined aging SBM depending on different aging times and whether the process is sub- or superdiffusive. We demonstrate that the information on the aging factorizes with respect to the lag time and exhibits a functional form that is identical to the aging behavior of scale-free continuous time random walk processes. While SBM exhibits a disparity between ensemble and time averaged observables and is thus weakly nonergodic, strong aging is shown to effect a convergence of the ensemble and time averaged mean squared displacement. Finally, we derive the density of first passage times in the semi-infinite domain that features a crossover defined by the aging time.

Aging scaled Brownian motion.

PubMed

Safdari, Hadiseh; Chechkin, Aleksei V; Jafari, Gholamreza R; Metzler, Ralf

2015-04-01

Scaled Brownian motion (SBM) is widely used to model anomalous diffusion of passive tracers in complex and biological systems. It is a highly nonstationary process governed by the Langevin equation for Brownian motion, however, with a power-law time dependence of the noise strength. Here we study the aging properties of SBM for both unconfined and confined motion. Specifically, we derive the ensemble and time averaged mean squared displacements and analyze their behavior in the regimes of weak, intermediate, and strong aging. A very rich behavior is revealed for confined aging SBM depending on different aging times and whether the process is sub- or superdiffusive. We demonstrate that the information on the aging factorizes with respect to the lag time and exhibits a functional form that is identical to the aging behavior of scale-free continuous time random walk processes. While SBM exhibits a disparity between ensemble and time averaged observables and is thus weakly nonergodic, strong aging is shown to effect a convergence of the ensemble and time averaged mean squared displacement. Finally, we derive the density of first passage times in the semi-infinite domain that features a crossover defined by the aging time.

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

De Marco, Luigi; Department of Chemistry, James Frank Institute, and The Institute for Biophysical Dynamics, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637; Fournier, Joseph A.

Water’s extended hydrogen-bond network results in rich and complex dynamics on the sub-picosecond time scale. In this paper, we present a comprehensive analysis of the two-dimensional infrared (2D IR) spectrum of O–H stretching vibrations in liquid H{sub 2}O and their interactions with bending and intermolecular vibrations. By exploring the dependence of the spectrum on waiting time, temperature, and laser polarization, we refine our molecular picture of water’s complex ultrafast dynamics. The spectral evolution following excitation of the O–H stretching resonance reveals vibrational dynamics on the 50–300 fs time scale that are dominated by intermolecular delocalization. These O–H stretch excitons aremore » a result of the anharmonicity of the nuclear potential energy surface that arises from the hydrogen-bonding interaction. The extent of O–H stretching excitons is characterized through 2D depolarization measurements that show spectrally dependent delocalization in agreement with theoretical predictions. Furthermore, we show that these dynamics are insensitive to temperature, indicating that the exciton dynamics alone set the important time scales in the system. Finally, we study the evolution of the O–H stretching mode, which shows highly non-adiabatic dynamics suggestive of vibrational conical intersections. We argue that the so-called heating, commonly observed within ∼1 ps in nonlinear IR spectroscopy of water, is a nonequilibrium state better described by a kinetic temperature rather than a Boltzmann distribution. Our conclusions imply that the collective nature of water vibrations should be considered in describing aqueous solvation.« less

Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle

PubMed Central

2016-01-01

The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems from a quantum-chemistry perspective, one has to take into account that the plasmonic nanostructure (e.g., a metal nanoparticle–NP) is often too large to be treated atomistically. Therefore, a multiscale description, where the molecule is treated by an ab initio approach and the metal NP by a lower level description, is needed. Here we present an extension of one such multiscale model [Corni, S.; Tomasi, J. J. Chem. Phys.2001, 114, 3739], originally inspired by the polarizable continuum model, to a real-time description of the electronic dynamics of the molecule and of the NP. In particular, we adopt a time-dependent configuration interaction (TD CI) approach for the molecule, the metal NP is described as a continuous dielectric of complex shape characterized by a Drude–Lorentz dielectric function, and the molecule–NP electromagnetic coupling is treated by an equation-of-motion (EOM) extension of the quasi-static boundary element method (BEM). The model includes the effects of both the mutual molecule–NP time-dependent polarization and the modification of the probing electromagnetic field due to the plasmonic resonances of the NP. Finally, such an approach is applied to the investigation of the light absorption of a model chromophore, LiCN, in the presence of a metal–NP of complex shape. PMID:28035246

A Wideband Fast Multipole Method for the two-dimensional complex Helmholtz equation

NASA Astrophysics Data System (ADS)

Cho, Min Hyung; Cai, Wei

2010-12-01

A Wideband Fast Multipole Method (FMM) for the 2D Helmholtz equation is presented. It can evaluate the interactions between N particles governed by the fundamental solution of 2D complex Helmholtz equation in a fast manner for a wide range of complex wave number k, which was not easy with the original FMM due to the instability of the diagonalized conversion operator. This paper includes the description of theoretical backgrounds, the FMM algorithm, software structures, and some test runs. Program summaryProgram title: 2D-WFMM Catalogue identifier: AEHI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4636 No. of bytes in distributed program, including test data, etc.: 82 582 Distribution format: tar.gz Programming language: C Computer: Any Operating system: Any operating system with gcc version 4.2 or newer Has the code been vectorized or parallelized?: Multi-core processors with shared memory RAM: Depending on the number of particles N and the wave number k Classification: 4.8, 4.12 External routines: OpenMP ( http://openmp.org/wp/) Nature of problem: Evaluate interaction between N particles governed by the fundamental solution of 2D Helmholtz equation with complex k. Solution method: Multilevel Fast Multipole Algorithm in a hierarchical quad-tree structure with cutoff level which combines low frequency method and high frequency method. Running time: Depending on the number of particles N, wave number k, and number of cores in CPU. CPU time increases as N log N.

A 1.26 μW Cytomimetic IC Emulating Complex Nonlinear Mammalian Cell Cycle Dynamics: Synthesis, Simulation and Proof-of-Concept Measured Results.

PubMed

Houssein, Alexandros; Papadimitriou, Konstantinos I; Drakakis, Emmanuel M

2015-08-01

Cytomimetic circuits represent a novel, ultra low-power, continuous-time, continuous-value class of circuits, capable of mapping on silicon cellular and molecular dynamics modelled by means of nonlinear ordinary differential equations (ODEs). Such monolithic circuits are in principle able to emulate on chip, single or multiple cell operations in a highly parallel fashion. Cytomimetic topologies can be synthesized by adopting the Nonlinear Bernoulli Cell Formalism (NBCF), a mathematical framework that exploits the striking similarities between the equations describing weakly-inverted Metal-Oxide Semiconductor (MOS) devices and coupled nonlinear ODEs, typically appearing in models of naturally encountered biochemical systems. The NBCF maps biological state variables onto strictly positive subthreshold MOS circuit currents. This paper presents the synthesis, the simulation and proof-of-concept chip results corresponding to the emulation of a complex cellular network mechanism, the skeleton model for the network of Cyclin-dependent Kinases (CdKs) driving the mammalian cell cycle. This five variable nonlinear biological model, when appropriate model parameter values are assigned, can exhibit multiple oscillatory behaviors, varying from simple periodic oscillations, to complex oscillations such as quasi-periodicity and chaos. The validity of our approach is verified by simulated results with realistic process parameters from the commercially available AMS 0.35 μm technology and by chip measurements. The fabricated chip occupies an area of 2.27 mm2 and consumes a power of 1.26 μW from a power supply of 3 V. The presented cytomimetic topology follows closely the behavior of its biological counterpart, exhibiting similar time-dependent solutions of the Cdk complexes, the transcription factors and the proteins.

Employee performance in the knowledge economy: Capturing the keys to success

PubMed Central

Fauth, Rebecca; Bevan, Stephen; Mills, Peter

2009-01-01

The present study examines the key determinants of employee performance in a knowledge-intensive service firm located in the UK. Using data from a pilot study, we mapped eight performance-related behaviors to two measures of global performance to isolate the strongest predictors of the latter. We also examined the degree to which these associations varied depending on whether employees or their managers reported on performance as well as according to the degree of complexity (eg, ongoing learning, multitasking, problem solving, etc.) present in workers’ jobs. Findings revealed that more traditional employee performance-related behaviors (eg, dependability) as well as behaviors that have likely increased in importance in the knowledge economy (eg, sharing ideas and information) accounted for the most variance in reported global performance. Sharing ideas and information was a particularly important predictor for workers in complex jobs. When the performance-related behaviors were regressed on the organization’s annual employee appraisal ratings, only dependability and time management behaviors were significantly associated with the outcome. As organizational success increasingly is dependent on intangible inputs stemming from the ideas, innovations and creativity of its workforce, organizations need to ensure that they are capturing the full range of behaviors that help to define their success. Further research with a diverse range of organizations will help define this further. PMID:22110316

Macroscopic and microscopic investigation of Ni(II) sequestration on diatomite by batch, XPS, and EXAFS techniques.

PubMed

Sheng, Guodong; Yang, Shitong; Sheng, Jiang; Hu, Jun; Tan, Xiaoli; Wang, Xiangke

2011-09-15

Sequestration of Ni(II) on diatomite as a function of time, pH, and temperature was investigated by batch, XPS, and EXAFS techniques. The ionic strength-dependent sorption at pH < 7.0 was consistent with outer-sphere surface complexation, while the ionic strength-independent sorption at pH = 7.0-8.6 was indicative of inner-sphere surface complexation. EXAFS results indicated that the adsorbed Ni(II) consisted of ∼6 O at R(Ni-O) ≈ 2.05 Å. EXAFS analysis from the second shell suggested that three phenomena occurred at the diatomite/water interface: (1) outer-sphere and/or inner-sphere complexation; (2) dissolution of Si which is the rate limiting step during Ni uptake; and (3) extensive growth of surface (co)precipitates. Under acidic conditions, outer-sphere complexation is the main mechanism controlling Ni uptake, which is in good agreement with the macroscopic results. At contact time of 1 h or 1 day or pH = 7.0-8.0, surface coprecipitates occur concurrently with inner-sphere complexes on diatomite surface, whereas at contact time of 1 month or pH = 10.0, surface (co)precipitates dominate Ni uptake. Furthermore, surface loading increases with temperature increasing, and surface coprecipitates become the dominant mechanism at elevated temperature. The results are important to understand Ni interaction with minerals at the solid-water interface, which is helpful to evaluate the mobility of Ni(II) in the natural environment.

Process connectivity reveals ecohydrologic sensitivity to drought and rainfall pulses

NASA Astrophysics Data System (ADS)

Goodwell, A. E.; Kumar, P.

2017-12-01

Ecohydrologic fluxes within atmosphere, canopy and soil systems exhibit complex and joint variability. This complexity arises from direct and indirect forcing and feedback interactions that can cause fluctuations to propagate between water, energy, and nutrient fluxes at various time scales. When an ecosystem is perturbed in the form of a single storm event, an accumulating drought, or changes in climate and land cover, this aspect of joint variability may dictate responsiveness and resilience of the entire system. A characterization of the time-dependent and multivariate connectivity between processes, fluxes, and states is necessary to identify and understand these aspects of ecohydrologic systems. We construct Temporal Information Partitioning Networks (TIPNets), based on information theory measures, to identify time-dependencies between variables measured at flux towers along elevation and climate gradients in relation to their responses to moisture-related perturbations. Along a flux tower transect in the Reynolds Creek Critical Zone Observatory (CZO) in Idaho, we detect a significant network response to a large 2015 dry season rainfall event that enhances microbial respiration and latent heat fluxes. At a transect in the Southern Sierra CZO in California, we explore network properties in relation to drought responses from 2011 to 2015. We find that both high and low elevation sites exhibit decreased connectivity between atmospheric and soil variables and latent heat fluxes, but the higher elevation site is less sensitive to this altered connectivity in terms of average monthly heat fluxes. Through a novel approach to gage the responsiveness of ecosystem fluxes to shifts in connectivity, this study aids our understanding of ecohydrologic sensitivity to short-term rainfall events and longer term droughts. This study is relevant to ecosystem resilience under a changing climate, and can lead to a greater understanding of shifting behaviors in many types of complex systems.

Nonlinear dynamics of cardiovascular ageing

NASA Astrophysics Data System (ADS)

Shiogai, Y.; Stefanovska, A.; McClintock, P. V. E.

2010-03-01

The application of methods drawn from nonlinear and stochastic dynamics to the analysis of cardiovascular time series is reviewed, with particular reference to the identification of changes associated with ageing. The natural variability of the heart rate (HRV) is considered in detail, including the respiratory sinus arrhythmia (RSA) corresponding to modulation of the instantaneous cardiac frequency by the rhythm of respiration. HRV has been intensively studied using traditional spectral analyses, e.g. by Fourier transform or autoregressive methods, and, because of its complexity, has been used as a paradigm for testing several proposed new methods of complexity analysis. These methods are reviewed. The application of time-frequency methods to HRV is considered, including in particular the wavelet transform which can resolve the time-dependent spectral content of HRV. Attention is focused on the cardio-respiratory interaction by introduction of the respiratory frequency variability signal (RFV), which can be acquired simultaneously with HRV by use of a respiratory effort transducer. Current methods for the analysis of interacting oscillators are reviewed and applied to cardio-respiratory data, including those for the quantification of synchronization and direction of coupling. These reveal the effect of ageing on the cardio-respiratory interaction through changes in the mutual modulation of the instantaneous cardiac and respiratory frequencies. Analyses of blood flow signals recorded with laser Doppler flowmetry are reviewed and related to the current understanding of how endothelial-dependent oscillations evolve with age: the inner lining of the vessels (the endothelium) is shown to be of crucial importance to the emerging picture. It is concluded that analyses of the complex and nonlinear dynamics of the cardiovascular system can illuminate the mechanisms of blood circulation, and that the heart, the lungs and the vascular system function as a single entity in dynamical terms. Clear evidence is found for dynamical ageing.

Paper-based microfluidics with an erodible polymeric bridge giving controlled release and timed flow shutoff.

PubMed

Jahanshahi-Anbuhi, Sana; Henry, Aleah; Leung, Vincent; Sicard, Clémence; Pennings, Kevin; Pelton, Robert; Brennan, John D; Filipe, Carlos D M

2014-01-07

Water soluble pullulan films were formatted into paper-based microfluidic devices, serving as a controlled time shutoff valve. The utility of the valve was demonstrated by a one-step, fully automatic implementation of a complex pesticide assay requiring timed, sequential exposure of an immobilized enzyme layer to separate liquid streams. Pullulan film dissolution and the capillary wicking of aqueous solutions through the device were measured and modeled providing valve design criteria. The films dissolve mainly by surface erosion, meaning the film thickness mainly controls the shutoff time. This method can also provide time-dependent sequential release of reagents without compromising the simplicity and low cost of paper-based devices.

The Limited Role of Number of Nested Syntactic Dependencies in Accounting for Processing Cost: Evidence from German Simplex and Complex Verbal Clusters

PubMed Central

Bader, Markus

2018-01-01

This paper presents three acceptability experiments investigating German verb-final clauses in order to explore possible sources of sentence complexity during human parsing. The point of departure was De Vries et al.'s (2011) generalization that sentences with three or more crossed or nested dependencies are too complex for being processed by the human parsing mechanism without difficulties. This generalization is partially based on findings from Bach et al. (1986) concerning the acceptability of complex verb clusters in German and Dutch. The first experiment tests this generalization by comparing two sentence types: (i) sentences with three nested dependencies within a single clause that contains three verbs in a complex verb cluster; (ii) sentences with four nested dependencies distributed across two embedded clauses, one center-embedded within the other, each containing a two-verb cluster. The results show that sentences with four nested dependencies are judged as acceptable as control sentences with only two nested dependencies, whereas sentences with three nested dependencies are judged as only marginally acceptable. This argues against De Vries et al.'s (2011) claim that the human parser can process no more than two nested dependencies. The results are used to refine the Verb-Cluster Complexity Hypothesis of Bader and Schmid (2009a). The second and the third experiment investigate sentences with four nested dependencies in more detail in order to explore alternative sources of sentence complexity: the number of predicted heads to be held in working memory (storage cost in terms of the Dependency Locality Theory [DLT], Gibson, 2000) and the length of the involved dependencies (integration cost in terms of the DLT). Experiment 2 investigates sentences for which storage cost and integration cost make conflicting predictions. The results show that storage cost outweighs integration cost. Experiment 3 shows that increasing integration cost in sentences with two degrees of center embedding leads to decreased acceptability. Taken together, the results argue in favor of a multifactorial account of the limitations on center embedding in natural languages. PMID:29410633

The Limited Role of Number of Nested Syntactic Dependencies in Accounting for Processing Cost: Evidence from German Simplex and Complex Verbal Clusters.

PubMed

Bader, Markus

2017-01-01

This paper presents three acceptability experiments investigating German verb-final clauses in order to explore possible sources of sentence complexity during human parsing. The point of departure was De Vries et al.'s (2011) generalization that sentences with three or more crossed or nested dependencies are too complex for being processed by the human parsing mechanism without difficulties. This generalization is partially based on findings from Bach et al. (1986) concerning the acceptability of complex verb clusters in German and Dutch. The first experiment tests this generalization by comparing two sentence types: (i) sentences with three nested dependencies within a single clause that contains three verbs in a complex verb cluster; (ii) sentences with four nested dependencies distributed across two embedded clauses, one center-embedded within the other, each containing a two-verb cluster. The results show that sentences with four nested dependencies are judged as acceptable as control sentences with only two nested dependencies, whereas sentences with three nested dependencies are judged as only marginally acceptable. This argues against De Vries et al.'s (2011) claim that the human parser can process no more than two nested dependencies. The results are used to refine the Verb-Cluster Complexity Hypothesis of Bader and Schmid (2009a). The second and the third experiment investigate sentences with four nested dependencies in more detail in order to explore alternative sources of sentence complexity: the number of predicted heads to be held in working memory (storage cost in terms of the Dependency Locality Theory [DLT], Gibson, 2000) and the length of the involved dependencies (integration cost in terms of the DLT). Experiment 2 investigates sentences for which storage cost and integration cost make conflicting predictions. The results show that storage cost outweighs integration cost. Experiment 3 shows that increasing integration cost in sentences with two degrees of center embedding leads to decreased acceptability. Taken together, the results argue in favor of a multifactorial account of the limitations on center embedding in natural languages.

Knee point search using cascading top-k sorting with minimized time complexity.

PubMed

Wang, Zheng; Tseng, Shian-Shyong

2013-01-01

Anomaly detection systems and many other applications are frequently confronted with the problem of finding the largest knee point in the sorted curve for a set of unsorted points. This paper proposes an efficient knee point search algorithm with minimized time complexity using the cascading top-k sorting when a priori probability distribution of the knee point is known. First, a top-k sort algorithm is proposed based on a quicksort variation. We divide the knee point search problem into multiple steps. And in each step an optimization problem of the selection number k is solved, where the objective function is defined as the expected time cost. Because the expected time cost in one step is dependent on that of the afterwards steps, we simplify the optimization problem by minimizing the maximum expected time cost. The posterior probability of the largest knee point distribution and the other parameters are updated before solving the optimization problem in each step. An example of source detection of DNS DoS flooding attacks is provided to illustrate the applications of the proposed algorithm.

[Asthenic syndrome in clinical course of acute period of brain concussion during complex treatment using nootropic agents].

PubMed

Tkachov, A V

2008-01-01

The comparative analysis of a complex examination of 108 persons aged from 16 till 60 years in acute period of closed craniocerebral injury (CCCT) has been done. Every participants have been divided into 2 groups depending on a nootrop medication they receive in a complex treatment. A control group consisted of 30 practically healthy people. Objective examination by means of tests was done on the 1-st, 10-th that 30-th day of treatment. Patients of 1-st (37 persons) group received piracetam in complex treatment and patients of the 2-nd group (71 persons) pramistar. Patients of the first group received a base treatment (analgetics, tranquilizers, vitamins of group B, magnesium sulfate, diuretic preparations) as well as piracetam at dosage 0.2, two tablets three times per day. The Patients of the 2-nd group received a base treatment as well as pramistar at dosage 0.6, one tablet 2 times per day. Specially developed multiaspects scales and questionnaires, MRT of the brain and EEG have been used for objectification of patient, complaints. During a complex clinico-neuropsychological examination it was found that all cases of concussion of the brain are accompanied by those or other asthenic disorders.

On the use of Empirical Data to Downscale Non-scientific Scepticism About Results From Complex Physical Based Models

NASA Astrophysics Data System (ADS)

Germer, S.; Bens, O.; Hüttl, R. F.

2008-12-01

The scepticism of non-scientific local stakeholders about results from complex physical based models is a major problem concerning the development and implementation of local climate change adaptation measures. This scepticism originates from the high complexity of such models. Local stakeholders perceive complex models as black-box models, as it is impossible to gasp all underlying assumptions and mathematically formulated processes at a glance. The use of physical based models is, however, indispensible to study complex underlying processes and to predict future environmental changes. The increase of climate change adaptation efforts following the release of the latest IPCC report indicates that the communication of facts about what has already changed is an appropriate tool to trigger climate change adaptation. Therefore we suggest increasing the practice of empirical data analysis in addition to modelling efforts. The analysis of time series can generate results that are easier to comprehend for non-scientific stakeholders. Temporal trends and seasonal patterns of selected hydrological parameters (precipitation, evapotranspiration, groundwater levels and river discharge) can be identified and the dependence of trends and seasonal patters to land use, topography and soil type can be highlighted. A discussion about lag times between the hydrological parameters can increase the awareness of local stakeholders for delayed environment responses.

Photoactivatable metal complexes: from theory to applications in biotechnology and medicine.

PubMed

Smith, Nichola A; Sadler, Peter J

2013-07-28

This short review highlights some of the exciting new experimental and theoretical developments in the field of photoactivatable metal complexes and their applications in biotechnology and medicine. The examples chosen are based on some of the presentations at the Royal Society Discussion Meeting in June 2012, many of which are featured in more detail in other articles in this issue. This is a young field. Even the photochemistry of well-known systems such as metal-carbonyl complexes is still being elucidated. Striking are the recent developments in theory and computation (e.g. time-dependent density functional theory) and in ultrafast-pulsed radiation techniques which allow photochemical reactions to be followed and their mechanisms to be revealed on picosecond/nanosecond time scales. Not only do some metal complexes (e.g. those of Ru and Ir) possess favourable emission properties which allow functional imaging of cells and tissues (e.g. DNA interactions), but metal complexes can also provide spatially controlled photorelease of bioactive small molecules (e.g. CO and NO)--a novel strategy for site-directed therapy. This extends to cancer therapy, where metal-based precursors offer the prospect of generating excited-state drugs with new mechanisms of action that complement and augment those of current organic photosensitizers.

A robust interrupted time series model for analyzing complex health care intervention data.

PubMed

Cruz, Maricela; Bender, Miriam; Ombao, Hernando

2017-12-20

Current health policy calls for greater use of evidence-based care delivery services to improve patient quality and safety outcomes. Care delivery is complex, with interacting and interdependent components that challenge traditional statistical analytic techniques, in particular, when modeling a time series of outcomes data that might be "interrupted" by a change in a particular method of health care delivery. Interrupted time series (ITS) is a robust quasi-experimental design with the ability to infer the effectiveness of an intervention that accounts for data dependency. Current standardized methods for analyzing ITS data do not model changes in variation and correlation following the intervention. This is a key limitation since it is plausible for data variability and dependency to change because of the intervention. Moreover, present methodology either assumes a prespecified interruption time point with an instantaneous effect or removes data for which the effect of intervention is not fully realized. In this paper, we describe and develop a novel robust interrupted time series (robust-ITS) model that overcomes these omissions and limitations. The robust-ITS model formally performs inference on (1) identifying the change point; (2) differences in preintervention and postintervention correlation; (3) differences in the outcome variance preintervention and postintervention; and (4) differences in the mean preintervention and postintervention. We illustrate the proposed method by analyzing patient satisfaction data from a hospital that implemented and evaluated a new nursing care delivery model as the intervention of interest. The robust-ITS model is implemented in an R Shiny toolbox, which is freely available to the community. Copyright © 2017 John Wiley & Sons, Ltd.

Differences in time until dispersal between cryptic species of a marine nematode species complex.

PubMed

De Meester, Nele; Derycke, Sofie; Moens, Tom

2012-01-01

Co-occurrence of closely related species may be achieved in environments with fluctuating dynamics, where competitively inferior species can avoid competition through dispersal. Here we present an experiment in which we compared active dispersal abilities (time until first dispersal, number and gender of dispersive adults, and nematode densities at time of dispersal) in Litoditis marina, a common bacterivorous nematode species complex comprising four often co-occurring cryptic species, Pm I, II, III, and IV, as a function of salinity and food distribution. The experiment was conducted in microcosms consisting of an inoculation plate, connection tube, and dispersal plate. Results show species-specific dispersal abilities with Pm I dispersing almost one week later than Pm III. The number of dispersive adults at time of first dispersal was species-specific, with one dispersive female in Pm I and Pm III and a higher, gender-balanced, number in Pm II and Pm IV. Food distribution affected dispersal: in absence of food in the inoculation plate, all species dispersed after ca four days. When food was available Pm I dispersed later, and at the same time and densities irrespective of food conditions in the dispersal plate (food vs no food), suggesting density-dependent dispersal. Pm III dispersed faster and at a lower population density. Salinity affected dispersal, with slower dispersal at higher salinity. These results suggest that active dispersal in Litoditis marina is common, density-dependent, and with species, gender- and environment-specific dispersal abilities. These differences can lead to differential responses under suboptimal conditions and may help to explain temporary coexistence at local scales.

Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer.

PubMed

Chalabala, Jan; Uhlig, Frank; Slavíček, Petr

2018-03-29

Ionization in the condensed phase and molecular clusters leads to a complicated chain of processes with coupled electron-nuclear dynamics. It is difficult to describe such dynamics with conventional nonadiabatic molecular dynamics schemes since the number of states swiftly increases as the molecular system grows. It is therefore attractive to use a direct electron and nuclear propagation such as the real-time time-dependent density functional theory (RT-TDDFT). Here we report a RT-TDDFT benchmark study on simulations of singly and doubly ionized states of a water monomer and dimer as a prototype for more complex processes in a condensed phase. We employed the RT-TDDFT based Ehrenfest molecular dynamics with a generalized gradient approximate (GGA) functional and compared it with wave-function-based surface hopping (SH) simulations. We found that the initial dynamics of a singly HOMO ionized water dimer is similar for both the RT-TDDFT/GGA and the SH simulations but leads to completely different reaction channels on a longer time scale. This failure is attributed to the self-interaction error in the GGA functionals and it can be avoided by using hybrid functionals with large fraction of exact exchange (represented here by the BHandHLYP functional). The simulations of doubly ionized states are reasonably described already at the GGA level. This suggests that the RT-TDDFT/GGA method could describe processes following the autoionization processes such as Auger emission, while its applicability to more complex processes such as intermolecular Coulombic decay remains limited.

QPROP: A Schrödinger-solver for intense laser atom interaction

NASA Astrophysics Data System (ADS)

Bauer, Dieter; Koval, Peter

2006-03-01

The QPROP package is presented. QPROP has been developed to study laser-atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization are known to occur. In the nonrelativistic regime and within the single active electron approximation, these phenomena can be studied with QPROP in the most rigorous way by solving the time-dependent Schrödinger equation in three spatial dimensions. Because QPROP is optimized for the study of quantum systems that are spherically symmetric in their initial, unperturbed configuration, all wavefunctions are expanded in spherical harmonics. Time-propagation of the wavefunctions is performed using a split-operator approach. Photoelectron spectra are calculated employing a window-operator technique. Besides the solution of the time-dependent Schrödinger equation in single active electron approximation, QPROP allows to study many-electron systems via the solution of the time-dependent Kohn-Sham equations. Program summaryProgram title:QPROP Catalogue number:ADXB Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXB Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer on which program has been tested:PC Pentium IV, Athlon Operating system:Linux Program language used:C++ Memory required to execute with typical data:Memory requirements depend on the number of propagated orbitals and on the size of the orbitals. For instance, time-propagation of a hydrogenic wavefunction in the perturbative regime requires about 64 KB RAM (4 radial orbitals with 1000 grid points). Propagation in the strongly nonperturbative regime providing energy spectra up to high energies may need 60 radial orbitals, each with 30000 grid points, i.e. about 30 MB. Examples are given in the article. No. of bits in a word:Real and complex valued numbers of double precision are used No. of lines in distributed program, including test data, etc.:69 995 No. of bytes in distributed program, including test data, etc.: 2 927 567 Peripheral used:Disk for input-output, terminal for interaction with the user CPU time required to execute test data:Execution time depends on the size of the propagated orbitals and the number of time-steps Distribution format:tar.gz Nature of the physical problem:Atoms put into the strong field of modern lasers display a wealth of novel phenomena that are not accessible to conventional perturbation theory where the external field is considered small as compared to inneratomic forces. Hence, the full ab initio solution of the time-dependent Schrödinger equation is desirable but in full dimensionality only feasible for no more than two (active) electrons. If many-electron effects come into play or effective ground state potentials are needed, (time-dependent) density functional theory may be employed. QPROP aims at providing tools for (i) the time-propagation of the wavefunction according to the time-dependent Schrödinger equation, (ii) the time-propagation of Kohn-Sham orbitals according to the time-dependent Kohn-Sham equations, and (iii) the energy-analysis of the final one-electron wavefunction (or the Kohn-Sham orbitals). Method of solution:An expansion of the wavefunction in spherical harmonics leads to a coupled set of equations for the radial wavefunctions. These radial wavefunctions are propagated using a split-operator technique and the Crank-Nicolson approximation for the short-time propagator. The initial ground state is obtained via imaginary time-propagation for spherically symmetric (but otherwise arbitrary) effective potentials. Excited states can be obtained through the combination of imaginary time-propagation and orthogonalization. For the Kohn-Sham scheme a multipole expansion of the effective potential is employed. Wavefunctions can be analyzed using the window-operator technique, facilitating the calculation of electron spectra, either angular-resolved or integrated Restrictions onto the complexity of the problem:The coupling of the atom to the external field is treated in dipole approximation. The time-dependent Schrödinger solver is restricted to the treatment of a single active electron. As concerns the time-dependent density functional mode of QPROP, the Hartree-potential (accounting for the classical electron-electron repulsion) is expanded up to the quadrupole. Only the monopole term of the Krieger-Li-Iafrate exchange potential is currently implemented. As in any nontrivial optimization problem, convergence to the optimal many-electron state (i.e. the ground state) is not automatically guaranteed External routines/libraries used:The program uses the well established libraries BLAS, LAPACK, and F2C

Single-molecule diffusometry reveals the nucleotide-dependent oligomerization pathways of Nicotiana tabacum Rubisco activase

NASA Astrophysics Data System (ADS)

Wang, Quan; Serban, Andrew J.; Wachter, Rebekka M.; Moerner, W. E.

2018-03-01

Oligomerization plays an important role in the function of many proteins, but a quantitative picture of the oligomer distribution has been difficult to obtain using existing techniques. Here we describe a method that combines sub-stoichiometric labeling and recently developed single-molecule diffusometry to measure the size distribution of oligomers under equilibrium conditions in solution, one molecule at a time. We use this technique to characterize the oligomerization behavior of Nicotiana tabacum (Nt) Rubisco activase (Nt-Rca), a chaperone-like AAA-plus ATPase essential in regulating carbon fixation during photosynthesis. We directly observed monomers, dimers, and a tetramer/hexamer mixture and extracted their fractional abundance as a function of protein concentration. We show that the oligomerization pathway of Nt-Rca is nucleotide dependent: ATPγS binding strongly promotes tetramer/hexamer formation from dimers and results in a preferred tetramer/hexamer population for concentrations in the 1-10 μM range. Furthermore, we directly observed dynamic assembly and disassembly processes of single complexes in real time and from there estimated the rate of subunit exchange to be ˜0.1 s-1 with ATPγS. On the other hand, ADP binding destabilizes Rca complexes by enhancing the rate of subunit exchange by >2 fold. These observations provide a quantitative starting point to elucidate the structure-function relations of Nt-Rca complexes. We envision the method to fill a critical gap in defining and quantifying protein assembly pathways in the small-oligomer regime.

DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

NASA Astrophysics Data System (ADS)

El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

2018-05-01

Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

Single-molecule diffusometry reveals the nucleotide-dependent oligomerization pathways of Nicotiana tabacum Rubisco activase.

PubMed

Wang, Quan; Serban, Andrew J; Wachter, Rebekka M; Moerner, W E

2018-03-28

Oligomerization plays an important role in the function of many proteins, but a quantitative picture of the oligomer distribution has been difficult to obtain using existing techniques. Here we describe a method that combines sub-stoichiometric labeling and recently developed single-molecule diffusometry to measure the size distribution of oligomers under equilibrium conditions in solution, one molecule at a time. We use this technique to characterize the oligomerization behavior of Nicotiana tabacum (Nt) Rubisco activase (Nt-Rca), a chaperone-like AAA-plus ATPase essential in regulating carbon fixation during photosynthesis. We directly observed monomers, dimers, and a tetramer/hexamer mixture and extracted their fractional abundance as a function of protein concentration. We show that the oligomerization pathway of Nt-Rca is nucleotide dependent: ATPγS binding strongly promotes tetramer/hexamer formation from dimers and results in a preferred tetramer/hexamer population for concentrations in the 1-10 μM range. Furthermore, we directly observed dynamic assembly and disassembly processes of single complexes in real time and from there estimated the rate of subunit exchange to be ∼0.1 s -1 with ATPγS. On the other hand, ADP binding destabilizes Rca complexes by enhancing the rate of subunit exchange by >2 fold. These observations provide a quantitative starting point to elucidate the structure-function relations of Nt-Rca complexes. We envision the method to fill a critical gap in defining and quantifying protein assembly pathways in the small-oligomer regime.

Detection of Reaction Intermediates in Mg2+-Dependent DNA Synthesis and RNA Degradation by Time-Resolved X-Ray Crystallography.

PubMed

Samara, Nadine L; Gao, Yang; Wu, Jinjun; Yang, Wei

2017-01-01

Structures of enzyme-substrate/product complexes have been studied for over four decades but have been limited to either before or after a chemical reaction. Recently using in crystallo catalysis combined with X-ray diffraction, we have discovered that many enzymatic reactions in nucleic acid metabolism require additional metal ion cofactors that are not present in the substrate or product state. By controlling metal ions essential for catalysis, the in crystallo approach has revealed unprecedented details of reaction intermediates. Here we present protocols used for successful studies of Mg 2+ -dependent DNA polymerases and ribonucleases that are applicable to analyses of a variety of metal ion-dependent reactions. © 2017 Elsevier Inc. All rights reserved.

Minimum time search in uncertain dynamic domains with complex sensorial platforms.

PubMed

Lanillos, Pablo; Besada-Portas, Eva; Lopez-Orozco, Jose Antonio; de la Cruz, Jesus Manuel

2014-08-04

The minimum time search in uncertain domains is a searching task, which appears in real world problems such as natural disasters and sea rescue operations, where a target has to be found, as soon as possible, by a set of sensor-equipped searchers. The automation of this task, where the time to detect the target is critical, can be achieved by new probabilistic techniques that directly minimize the Expected Time (ET) to detect a dynamic target using the observation probability models and actual observations collected by the sensors on board the searchers. The selected technique, described in algorithmic form in this paper for completeness, has only been previously partially tested with an ideal binary detection model, in spite of being designed to deal with complex non-linear/non-differential sensorial models. This paper covers the gap, testing its performance and applicability over different searching tasks with searchers equipped with different complex sensors. The sensorial models under test vary from stepped detection probabilities to continuous/discontinuous differentiable/non-differentiable detection probabilities dependent on distance, orientation, and structured maps. The analysis of the simulated results of several static and dynamic scenarios performed in this paper validates the applicability of the technique with different types of sensor models.

AST: Activity-Security-Trust driven modeling of time varying networks

PubMed Central

Wang, Jian; Xu, Jiake; Liu, Yanheng; Deng, Weiwen

2016-01-01

Network modeling is a flexible mathematical structure that enables to identify statistical regularities and structural principles hidden in complex systems. The majority of recent driving forces in modeling complex networks are originated from activity, in which an activity potential of a time invariant function is introduced to identify agents’ interactions and to construct an activity-driven model. However, the new-emerging network evolutions are already deeply coupled with not only the explicit factors (e.g. activity) but also the implicit considerations (e.g. security and trust), so more intrinsic driving forces behind should be integrated into the modeling of time varying networks. The agents undoubtedly seek to build a time-dependent trade-off among activity, security, and trust in generating a new connection to another. Thus, we reasonably propose the Activity-Security-Trust (AST) driven model through synthetically considering the explicit and implicit driving forces (e.g. activity, security, and trust) underlying the decision process. AST-driven model facilitates to more accurately capture highly dynamical network behaviors and figure out the complex evolution process, allowing a profound understanding of the effects of security and trust in driving network evolution, and improving the biases induced by only involving activity representations in analyzing the dynamical processes. PMID:26888717

Minimum Time Search in Uncertain Dynamic Domains with Complex Sensorial Platforms

PubMed Central

Lanillos, Pablo; Besada-Portas, Eva; Lopez-Orozco, Jose Antonio; de la Cruz, Jesus Manuel

2014-01-01

The minimum time search in uncertain domains is a searching task, which appears in real world problems such as natural disasters and sea rescue operations, where a target has to be found, as soon as possible, by a set of sensor-equipped searchers. The automation of this task, where the time to detect the target is critical, can be achieved by new probabilistic techniques that directly minimize the Expected Time (ET) to detect a dynamic target using the observation probability models and actual observations collected by the sensors on board the searchers. The selected technique, described in algorithmic form in this paper for completeness, has only been previously partially tested with an ideal binary detection model, in spite of being designed to deal with complex non-linear/non-differential sensorial models. This paper covers the gap, testing its performance and applicability over different searching tasks with searchers equipped with different complex sensors. The sensorial models under test vary from stepped detection probabilities to continuous/discontinuous differentiable/non-differentiable detection probabilities dependent on distance, orientation, and structured maps. The analysis of the simulated results of several static and dynamic scenarios performed in this paper validates the applicability of the technique with different types of sensor models. PMID:25093345

Investigation of complexity dynamics in a DC glow discharge magnetized plasma using recurrence quantification analysis

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

Mitra, Vramori; Sarma, Bornali; Sarma, Arun

Recurrence is an ubiquitous feature which provides deep insights into the dynamics of real dynamical systems. A suitable tool for investigating recurrences is recurrence quantification analysis (RQA). It allows, e.g., the detection of regime transitions with respect to varying control parameters. We investigate the complexity of different coexisting nonlinear dynamical regimes of the plasma floating potential fluctuations at different magnetic fields and discharge voltages by using recurrence quantification variables, in particular, DET, L{sub max}, and Entropy. The recurrence analysis reveals that the predictability of the system strongly depends on discharge voltage. Furthermore, the persistent behaviour of the plasma time seriesmore » is characterized by the Detrended fluctuation analysis technique to explore the complexity in terms of long range correlation. The enhancement of the discharge voltage at constant magnetic field increases the nonlinear correlations; hence, the complexity of the system decreases, which corroborates the RQA analysis.« less

Fused cerebral organoids model interactions between brain regions.

PubMed

Bagley, Joshua A; Reumann, Daniel; Bian, Shan; Lévi-Strauss, Julie; Knoblich, Juergen A

2017-07-01

Human brain development involves complex interactions between different regions, including long-distance neuronal migration or formation of major axonal tracts. Different brain regions can be cultured in vitro within 3D cerebral organoids, but the random arrangement of regional identities limits the reliable analysis of complex phenotypes. Here, we describe a coculture method combining brain regions of choice within one organoid tissue. By fusing organoids of dorsal and ventral forebrain identities, we generate a dorsal-ventral axis. Using fluorescent reporters, we demonstrate CXCR4-dependent GABAergic interneuron migration from ventral to dorsal forebrain and describe methodology for time-lapse imaging of human interneuron migration. Our results demonstrate that cerebral organoid fusion cultures can model complex interactions between different brain regions. Combined with reprogramming technology, fusions should offer researchers the possibility to analyze complex neurodevelopmental defects using cells from neurological disease patients and to test potential therapeutic compounds.

Cancer initiation and progression: an unsimplifiable complexity

PubMed Central

Grizzi, Fabio; Di Ieva, Antonio; Russo, Carlo; Frezza, Eldo E; Cobos, Everardo; Muzzio, Pier Carlo; Chiriva-Internati, Maurizio

2006-01-01

Background Cancer remains one of the most complex diseases affecting humans and, despite the impressive advances that have been made in molecular and cell biology, how cancer cells progress through carcinogenesis and acquire their metastatic ability is still widely debated. Conclusion There is no doubt that human carcinogenesis is a dynamic process that depends on a large number of variables and is regulated at multiple spatial and temporal scales. Viewing cancer as a system that is dynamically complex in time and space will, however, probably reveal more about its underlying behavioural characteristics. It is encouraging that mathematicians, biologists and clinicians continue to contribute together towards a common quantitative understanding of cancer complexity. This way of thinking may further help to clarify concepts, interpret new and old experimental data, indicate alternative experiments and categorize the acquired knowledge on the basis of the similarities and/or shared behaviours of very different tumours. PMID:17044918

Nonadiabatic molecular dynamics simulations: synergies between theory and experiments.

PubMed

Tavernelli, Ivano

2015-03-17

Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by the absorption of electromagnetic radiation. In particular, theoretical investigations can be combined with the most sophisticated femtosecond experimental techniques to guide the interpretation of measured time-resolved observables. At the same time, the availability of experimental data at high (spatial and time) resolution offers a unique opportunity for the benchmarking and the improvement of those theoretical models used to describe complex molecular systems in their natural environment. The established synergy between theory and experiments can produce a better understanding of new ultrafast physical and chemical processes at atomistic scale resolution. Furthermore, reliable ab inito molecular dynamics simulations can already be successfully employed as predictive tools to guide new experiments as well as the design of novel and better performing materials. In this paper, I will give a concise account on the state of the art of molecular dynamics simulations of complex molecular systems in their excited states. The principal aim of this approach is the description of a given system of interest under the most realistic ambient conditions including all environmental effects that influence experiments, for instance, the interaction with the solvent and with external time-dependent electric fields, temperature, and pressure. To this end, time-dependent density functional theory (TDDFT) is among the most efficient and accurate methods for the representation of the electronic dynamics, while trajectory surface hopping gives a valuable representation of the nuclear quantum dynamics in the excited states (including nonadiabatic effects). Concerning the environment and its effects on the dynamics, the quantum mechanics/molecular mechanics (QM/MM) approach has the advantage of providing an atomistic (even though approximated) description of the solvent molecules, which is crucial for the characterization of all ultrafast relaxation phenomena that depend on the geometrical arrangement at the interface between a molecule and the solvent, for example, the hydrogen bond network. After a short description of the TDDFT-based implementation of Ehrenfest and trajectory surface hopping dynamics, I will present applications in different domains of molecular chemistry and physics: the analysis and the understanding of (time-resolved) X-ray absorption spectra, the interpretation of the ultrafast relaxation dynamics of photoexcited dyes in solution, and the design of specific laser pulses (capable of inducing desired chemical reactions) using local control theory.

Successive Onset of Molecular, Cellular and Tissue-Specific Responses in Midgut Gland of Littorina littorea Exposed to Sub-Lethal Cadmium Concentrations

PubMed Central

Benito, Denis; Izagirre, Urtzi; Dallinger, Reinhard; Soto, Manu

2017-01-01

Cadmium (Cd) is one of the most harmful metals, being toxic to most animal species, including marine invertebrates. Among marine gastropods, the periwinkle (Littorina littorea) in particular can accumulate high amounts of Cd in its midgut gland. In this organ, the metal can elicit extensive cytological and tissue-specific alterations that may reach, depending on the intensity of Cd exposure, from reversible lesions to pathological cellular disruptions. At the same time, Littorina littorea expresses a Cd-specific metallothionein (MT) that, due to its molecular features, expectedly exerts a protective function against the adverse intracellular effects of this metal. The aim of the present study was, therefore, to assess the time course of MT induction in the periwinkle’s midgut gland on the one hand, and cellular and tissue-specific alterations in the digestive organ complex (midgut gland and digestive tract) on the other, upon exposure to sub-lethal Cd concentrations (0.25 and 1 mg Cd/L) over 21 days. Depending on the Cd concentrations applied, the beginning of alterations of the assessed parameters followed distinct concentration-dependent and time-dependent patterns, where the timeframe for the onset of the different response reactions became narrower at higher Cd concentrations compared to lower exposure concentrations. PMID:28829377

Structure and luminescent property of complexes of aryl carboxylic acid-functionalized polystyrene with Eu(III) and Tb(III) ions.

PubMed

Gao, Baojiao; Shi, Nan; Qiao, Zongwen

2015-11-05

Via polymer reactions, naphthoic acid (NA) and benzoic acid (BA) were bonded onto the side chains of polystyrene (PS), respectively, and two aryl carboxylic acid-functionalized polystyrenes, PSNA and PSBA, were obtained. Using PSNA and PSBA as macromolecule ligands and Eu(3+) and Tb(3+) ions as central ions, various luminescent binary polymer-rare earth complexes were prepared. At the same time, with 1,10-phenanthroline (Phen) and 4,4'-bipyridine (Bipy) as small-molecule co-ligands, various ternary polymer-rare earth complexes were also prepared. On the basis of characterizing PSNA, PSBA and complexes, the relationship between structure and luminescent property for these prepared complexes were mainly investigated. The study results show that the macromolecule ligands PSNA and PSBA, or the bonded NA and BA ligands, can strongly sensitize the fluorescence emissions of Eu(3+) ion or Tb(3+) ion, but the sensitization effect is strongly dependent on the structure of the ligands and the property of the central ions, namely it is strongly dependent on the matching degree of energy levels. The fluorescence emission of the binary complex PS-(NA)3-Eu(III) is stronger than that PS-(BA)3-Eu(III), indicating ligand NA has stronger sensitization action for Eu(3+) ion than ligand BA; the binary complex PS-(BA)3-Tb(III) emit strong characteristic fluorescence of Tb(3+) ion, displaying that ligand BA can strongly sensitize Tb(3+) ion, whereas the binary complex PS-(NA)3-Tb(III) nearly does not emit the characteristic fluorescence of Tb(3+) ion, showing that ligand NA does not sensitize Tb(3+) ion. The fluorescence intensity of the ternary complexes is much stronger than that of the binary complexes in the same series. Copyright © 2015 Elsevier B.V. All rights reserved.

The PsB glycoprotein complex is secreted as a preassembled precursor of the spore coat in Dictyostelium discoideum.

PubMed

Watson, N; McGuire, V; Alexander, S

1994-09-01

The PsB glycoprotein in Dictyostelium discoideum is one of a diverse group of developmentally regulated, prespore-cell-specific proteins, that contain a common O-linked oligosaccharide. This post-translational modification is dependent on the wild-type modB allele. The PsB protein exists as part of a multiprotein complex of six different proteins, which have different post-translational modifications and are held together by both covalent and non-covalent interactions (Watson et al. (1993). J. Biol. Chem. 268, 22634-22641). In this study we have used microscopic and biochemical analyses to examine the cellular localization and function of the PsB complex during development. We found that the PsB complex first accumulates in prespore vesicles in slug cells and is secreted later during culmination and becomes localized to both the extracellular matrix of the apical spore mass of mature fruiting bodies and to the inner layer of the spore coat. The PsB associated with the spore coat is covalently bound by disulfide bridges. The PsB protein always exists in a multiprotein complex, but the composition of the PsB complex changes during secretion and spore maturation. Some of the PsB complex proteins have been identified as spore coat proteins. These data demonstrate that some of the proteins that form the spore coat exist as a preassembled precursor complex. The PsB complex is secreted in a developmentally regulated manner during the process of spore differentiation, at which time proteins of the complex, as well as additional spore coat proteins, become covalently associated in at least two forms of extracellular matrix: the interspore matrix and the spore coat. These and other studies show that proteins with modB dependent O-linked oligosaccharides are involved in a wide variety of processes underlying morphogenesis in this organism. These developmental processes are the direct result of cellular mechanisms regulating protein targeting, assembly and secretion, and the assembly of specific extracellular matrices.

On the Confounding Effect of Temperature on Chemical Shift-Encoded Fat Quantification

PubMed Central

Hernando, Diego; Sharma, Samir D.; Kramer, Harald; Reeder, Scott B.

2014-01-01

Purpose To characterize the confounding effect of temperature on chemical shift-encoded (CSE) fat quantification. Methods The proton resonance frequency of water, unlike triglycerides, depends on temperature. This leads to a temperature dependence of the spectral models of fat (relative to water) that are commonly used by CSE-MRI methods. Simulation analysis was performed for 1.5 Tesla CSE fat–water signals at various temperatures and echo time combinations. Oil–water phantoms were constructed and scanned at temperatures between 0 and 40°C using spectroscopy and CSE imaging at three echo time combinations. An explanted human liver, rejected for transplantation due to steatosis, was scanned using spectroscopy and CSE imaging. Fat–water reconstructions were performed using four different techniques: magnitude and complex fitting, with standard or temperature-corrected signal modeling. Results In all experiments, magnitude fitting with standard signal modeling resulted in large fat quantification errors. Errors were largest for echo time combinations near TEinit ≈ 1.3 ms, ΔTE ≈ 2.2 ms. Errors in fat quantification caused by temperature-related frequency shifts were smaller with complex fitting, and were avoided using a temperature-corrected signal model. Conclusion Temperature is a confounding factor for fat quantification. If not accounted for, it can result in large errors in fat quantifications in phantom and ex vivo acquisitions. PMID:24123362

Implicit solution of Navier-Stokes equations on staggered curvilinear grids using a Newton-Krylov method with a novel analytical Jacobian.

NASA Astrophysics Data System (ADS)

Borazjani, Iman; Asgharzadeh, Hafez

2015-11-01

Flow simulations involving complex geometries and moving boundaries suffer from time-step size restriction and low convergence rates with explicit and semi-implicit schemes. Implicit schemes can be used to overcome these restrictions. However, implementing implicit solver for nonlinear equations including Navier-Stokes is not straightforward. Newton-Krylov subspace methods (NKMs) are one of the most advanced iterative methods to solve non-linear equations such as implicit descritization of the Navier-Stokes equation. The efficiency of NKMs massively depends on the Jacobian formation method, e.g., automatic differentiation is very expensive, and matrix-free methods slow down as the mesh is refined. Analytical Jacobian is inexpensive method, but derivation of analytical Jacobian for Navier-Stokes equation on staggered grid is challenging. The NKM with a novel analytical Jacobian was developed and validated against Taylor-Green vortex and pulsatile flow in a 90 degree bend. The developed method successfully handled the complex geometries such as an intracranial aneurysm with multiple overset grids, and immersed boundaries. It is shown that the NKM with an analytical Jacobian is 3 to 25 times faster than the fixed-point implicit Runge-Kutta method, and more than 100 times faster than automatic differentiation depending on the grid (size) and the flow problem. The developed methods are fully parallelized with parallel efficiency of 80-90% on the problems tested.

The short time Fourier transform and local signals

NASA Astrophysics Data System (ADS)

Okumura, Shuhei

In this thesis, I examine the theoretical properties of the short time discrete Fourier transform (STFT). The STFT is obtained by applying the Fourier transform by a fixed-sized, moving window to input series. We move the window by one time point at a time, so we have overlapping windows. I present several theoretical properties of the STFT, applied to various types of complex-valued, univariate time series inputs, and their outputs in closed forms. In particular, just like the discrete Fourier transform, the STFT's modulus time series takes large positive values when the input is a periodic signal. One main point is that a white noise time series input results in the STFT output being a complex-valued stationary time series and we can derive the time and time-frequency dependency structure such as the cross-covariance functions. Our primary focus is the detection of local periodic signals. I present a method to detect local signals by computing the probability that the squared modulus STFT time series has consecutive large values exceeding some threshold after one exceeding observation following one observation less than the threshold. We discuss a method to reduce the computation of such probabilities by the Box-Cox transformation and the delta method, and show that it works well in comparison to the Monte Carlo simulation method.

Monitoring in real-time focal adhesion protein dynamics in response to a discrete mechanical stimulus

NASA Astrophysics Data System (ADS)

von Bilderling, Catalina; Caldarola, Martín; Masip, Martín E.; Bragas, Andrea V.; Pietrasanta, Lía I.

2017-01-01

The adhesion of cells to the extracellular matrix is a hierarchical, force-dependent, multistage process that evolves at several temporal scales. An understanding of this complex process requires a precise measurement of forces and its correlation with protein responses in living cells. We present a method to quantitatively assess live cell responses to a local and specific mechanical stimulus. Our approach combines atomic force microscopy with fluorescence imaging. Using this approach, we evaluated the recruitment of adhesion proteins such as vinculin, focal adhesion kinase, paxillin, and zyxin triggered by applying forces in the nN regime to live cells. We observed in real time the development of nascent adhesion sites, evident from the accumulation of early adhesion proteins at the position where the force was applied. We show that the method can be used to quantify the recruitment characteristic times for adhesion proteins in the formation of focal complexes. We also found a spatial remodeling of the mature focal adhesion protein zyxin as a function of the applied force. Our approach allows the study of a variety of complex biological processes involved in cellular mechanotransduction.

High accuracy mantle convection simulation through modern numerical methods - II: realistic models and problems

NASA Astrophysics Data System (ADS)

Heister, Timo; Dannberg, Juliane; Gassmöller, Rene; Bangerth, Wolfgang

2017-08-01

Computations have helped elucidate the dynamics of Earth's mantle for several decades already. The numerical methods that underlie these simulations have greatly evolved within this time span, and today include dynamically changing and adaptively refined meshes, sophisticated and efficient solvers, and parallelization to large clusters of computers. At the same time, many of the methods - discussed in detail in a previous paper in this series - were developed and tested primarily using model problems that lack many of the complexities that are common to the realistic models our community wants to solve today. With several years of experience solving complex and realistic models, we here revisit some of the algorithm designs of the earlier paper and discuss the incorporation of more complex physics. In particular, we re-consider time stepping and mesh refinement algorithms, evaluate approaches to incorporate compressibility, and discuss dealing with strongly varying material coefficients, latent heat, and how to track chemical compositions and heterogeneities. Taken together and implemented in a high-performance, massively parallel code, the techniques discussed in this paper then allow for high resolution, 3-D, compressible, global mantle convection simulations with phase transitions, strongly temperature dependent viscosity and realistic material properties based on mineral physics data.

Monitoring in real-time focal adhesion protein dynamics in response to a discrete mechanical stimulus.

PubMed

von Bilderling, Catalina; Caldarola, Martín; Masip, Martín E; Bragas, Andrea V; Pietrasanta, Lía I

2017-01-01

The adhesion of cells to the extracellular matrix is a hierarchical, force-dependent, multistage process that evolves at several temporal scales. An understanding of this complex process requires a precise measurement of forces and its correlation with protein responses in living cells. We present a method to quantitatively assess live cell responses to a local and specific mechanical stimulus. Our approach combines atomic force microscopy with fluorescence imaging. Using this approach, we evaluated the recruitment of adhesion proteins such as vinculin, focal adhesion kinase, paxillin, and zyxin triggered by applying forces in the nN regime to live cells. We observed in real time the development of nascent adhesion sites, evident from the accumulation of early adhesion proteins at the position where the force was applied. We show that the method can be used to quantify the recruitment characteristic times for adhesion proteins in the formation of focal complexes. We also found a spatial remodeling of the mature focal adhesion protein zyxin as a function of the applied force. Our approach allows the study of a variety of complex biological processes involved in cellular mechanotransduction.

Development of a unified constitutive model for an isotropic nickel base superalloy Rene 80

NASA Technical Reports Server (NTRS)

Ramaswamy, V. G.; Vanstone, R. H.; Laflen, J. H.; Stouffer, D. C.

1988-01-01

Accurate analysis of stress-strain behavior is of critical importance in the evaluation of life capabilities of hot section turbine engine components such as turbine blades and vanes. The constitutive equations used in the finite element analysis of such components must be capable of modeling a variety of complex behavior exhibited at high temperatures by cast superalloys. The classical separation of plasticity and creep employed in most of the finite element codes in use today is known to be deficient in modeling elevated temperature time dependent phenomena. Rate dependent, unified constitutive theories can overcome many of these difficulties. A new unified constitutive theory was developed to model the high temperature, time dependent behavior of Rene' 80 which is a cast turbine blade and vane nickel base superalloy. Considerations in model development included the cyclic softening behavior of Rene' 80, rate independence at lower temperatures and the development of a new model for static recovery.

A time-dependent model to determine the thermal conductivity of a nanofluid

NASA Astrophysics Data System (ADS)

Myers, T. G.; MacDevette, M. M.; Ribera, H.

2013-07-01

In this paper, we analyse the time-dependent heat equations over a finite domain to determine expressions for the thermal diffusivity and conductivity of a nanofluid (where a nanofluid is a fluid containing nanoparticles with average size below 100 nm). Due to the complexity of the standard mathematical analysis of this problem, we employ a well-known approximate solution technique known as the heat balance integral method. This allows us to derive simple analytical expressions for the thermal properties, which appear to depend primarily on the volume fraction and liquid properties. The model is shown to compare well with experimental data taken from the literature even up to relatively high concentrations and predicts significantly higher values than the Maxwell model for volume fractions approximately >1 %. The results suggest that the difficulty in reproducing the high values of conductivity observed experimentally may stem from the use of a static heat flow model applied over an infinite domain rather than applying a dynamic model over a finite domain.

Human cytomegalovirus glycoprotein complex gH/gL/gO uses PDGFR-α as a key for entry

PubMed Central

Boos, Simone; Resch, Moritz; Brizic, Ilija; Mach, Michael; Scrivano, Laura

2017-01-01

Herpesvirus gH/gL envelope glycoprotein complexes are key players in virus entry as ligands for host cell receptors and by promoting fusion of viral envelopes with cellular membranes. Human cytomegalovirus (HCMV) has two alternative gH/gL complexes, gH/gL/gO and gH/gL/UL128,130,131A which both shape the HCMV tropism. By studying binding of HCMV particles to fibroblasts, we could for the first time show that virion gH/gL/gO binds to platelet-derived growth factor-α (PDGFR-α) on the surface of fibroblasts and that gH/gL/gO either directly or indirectly recruits gB to this complex. PDGFR-α functions as an entry receptor for HCMV expressing gH/gL/gO, but not for HCMV mutants lacking the gH/gL/gO complex. PDGFR-α-dependent entry is not dependent on activation of PDGFR-α. We could also show that the gH/gL/gO—PDGFR-α interaction starts the predominant entry pathway for infection of fibroblasts with free virus. Cell-associated virus spread is either driven by gH/gL/gO interacting with PDGFR-α or by the gH/gL/UL128,130,131A complex. PDGFR-α-positive cells may thus be preferred first target cells for infections with free virus which might have implications for the design of future HCMV vaccines or anti-HCMV drugs. PMID:28403202

The complex chemistry of outflow cavity walls exposed: the case of low-mass protostars

NASA Astrophysics Data System (ADS)

Drozdovskaya, Maria N.; Walsh, Catherine; Visser, Ruud; Harsono, Daniel; van Dishoeck, Ewine F.

2015-08-01

Complex organic molecules are ubiquitous companions of young low-mass protostars. Recent observations suggest that their emission stems, not only from the traditional hot corino, but also from offset positions. In this work, 2D physicochemical modelling of an envelope-cavity system is carried out. Wavelength-dependent radiative transfer calculations are performed and a comprehensive gas-grain chemical network is used to simulate the physical and chemical structure. The morphology of the system delineates three distinct regions: the cavity wall layer with time-dependent and species-variant enhancements; a torus rich in complex organic ices, but not reflected in gas-phase abundances and the remaining outer envelope abundant in simpler solid and gaseous molecules. Strongly irradiated regions, such as the cavity wall layer, are subject to frequent photodissociation in the solid phase. Subsequent recombination of the photoproducts leads to frequent reactive desorption, causing gas-phase enhancements of several orders of magnitude. This mechanism remains to be quantified with laboratory experiments. Direct photodesorption is found to be relatively inefficient. If radicals are not produced directly in the icy mantle, the formation of complex organics is impeded. For efficiency, a sufficient number of FUV photons needs to penetrate the envelope, and elevated cool dust temperatures need to enable grain-surface radical mobility. As a result, a high stellar luminosity and a sufficiently wide cavity favour chemical complexity. Furthermore within this paradigm, complex organics are demonstrated to have unique lifetimes and be grouped into early (formaldehyde, ketene, methanol, formic acid, methyl formate, acetic acid and glycolaldehyde) and late (acetaldehyde, dimethyl ether and ethanol) species.

Structural Information Inference from Lanthanoid Complexing Systems: Photoluminescence Studies on Isolated Ions

NASA Astrophysics Data System (ADS)

Greisch, Jean Francois; Harding, Michael E.; Chmela, Jiri; Klopper, Willem M.; Schooss, Detlef; Kappes, Manfred M.

2016-06-01

The application of lanthanoid complexes ranges from photovoltaics and light-emitting diodes to quantum memories and biological assays. Rationalization of their design requires a thorough understanding of intramolecular processes such as energy transfer, charge transfer, and non-radiative decay involving their subunits. Characterization of the excited states of such complexes considerably benefits from mass spectrometric methods since the associated optical transitions and processes are strongly affected by stoichiometry, symmetry, and overall charge state. We report herein spectroscopic measurements on ensembles of ions trapped in the gas phase and soft-landed in neon matrices. Their interpretation is considerably facilitated by direct comparison with computations. The combination of energy- and time-resolved measurements on isolated species with density functional as well as ligand-field and Franck-Condon computations enables us to infer structural as well as dynamical information about the species studied. The approach is first illustrated for sets of model lanthanoid complexes whose structure and electronic properties are systematically varied via the substitution of one component (lanthanoid or alkali,alkali-earth ion): (i) systematic dependence of ligand-centered phosphorescence on the lanthanoid(III) promotion energy and its impact on sensitization, and (ii) structural changes induced by the substitution of alkali or alkali-earth ions in relation with structures inferred using ion mobility spectroscopy. The temperature dependence of sensitization is briefly discussed. The focus is then shifted to measurements involving europium complexes with doxycycline an antibiotic of the tetracycline family. Besides discussing the complexes' structural and electronic features, we report on their use to monitor enzymatic processes involving hydrogen peroxide or biologically relevant molecules such as adenosine triphosphate (ATP).

Cluster formation in precompound nuclei in the time-dependent framework

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

Schuetrumpf, B.; Nazarewicz, W.

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

DOE PAGES

Schuetrumpf, B.; Nazarewicz, W.

2017-12-15

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Nazarewicz, W.

2017-12-01

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N =Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O,40Ca + 16O, 40Ca + 40Ca, and O,1816 + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12C - 12C-α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of O,1816 + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. The localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

Fast and accurate detection of spread source in large complex networks.

PubMed

Paluch, Robert; Lu, Xiaoyan; Suchecki, Krzysztof; Szymański, Bolesław K; Hołyst, Janusz A

2018-02-06

Spread over complex networks is a ubiquitous process with increasingly wide applications. Locating spread sources is often important, e.g. finding the patient one in epidemics, or source of rumor spreading in social network. Pinto, Thiran and Vetterli introduced an algorithm (PTVA) to solve the important case of this problem in which a limited set of nodes act as observers and report times at which the spread reached them. PTVA uses all observers to find a solution. Here we propose a new approach in which observers with low quality information (i.e. with large spread encounter times) are ignored and potential sources are selected based on the likelihood gradient from high quality observers. The original complexity of PTVA is O(N α ), where α ∈ (3,4) depends on the network topology and number of observers (N denotes the number of nodes in the network). Our Gradient Maximum Likelihood Algorithm (GMLA) reduces this complexity to O (N 2 log (N)). Extensive numerical tests performed on synthetic networks and real Gnutella network with limitation that id's of spreaders are unknown to observers demonstrate that for scale-free networks with such limitation GMLA yields higher quality localization results than PTVA does.

Use of reversed phase high pressure liquid chromatography for the physicochemical and thermodynamic characterization of oxyresveratrol/beta-cyclodextrin complexes.

PubMed

Rodríguez-Bonilla, Pilar; López-Nicolás, José Manuel; García-Carmona, Francisco

2010-06-01

Knowledge of the complexation process of oxyresveratrol with beta-cyclodextrin (beta-CD) under different physicochemical conditions is essential if this potent antioxidant compound is to be used successfully in both food and pharmaceutical industries as ingredient of functional foods or nutraceuticals, despite its poor stability and bioavailability. In this paper, the complexation of oxyresveratrol with natural CDs was investigated for first time using RP-HPLC and mobile phases to which alpha-, beta-, and gamma-CD were added. Among natural CDs, the interaction of oxyresveratrol with beta-CD was more efficient than with alpha- and gamma-CD. The decrease in the retention times with increasing concentrations of beta-CD (0-4 mM) showed that the formation constants (KF) of the oxyresveratrol/beta-CD complexes were strongly dependent on both the water-methanol proportion and the temperature of the mobile phase employed. However, oxyresveratrol formed complexes with beta-CD with a 1:1 stoichiometry in all the physicochemical conditions tested. Moreover, to obtain information about the mechanism of the oxyresveratrol affinity for beta-CD, the thermodynamic parameters DeltaG degrees, DeltaH degrees and DeltaS degrees were obtained. Finally, to gain information on the effect of the structure of different compounds belonging to the stilbenoids family on the KF values, the complexation of other molecules, resveratrol, pterostilbene and pinosylvin, was studied and compared with the results obtained for the oxyresveratrol/beta-CD complexes. Copyright 2010 Elsevier B.V. All rights reserved.

Stochastic Generation of Spatiotemporal Rainfall Events for Flood Risk Assessment

NASA Astrophysics Data System (ADS)

Diederen, D.; Liu, Y.; Gouldby, B.; Diermanse, F.

2017-12-01

Current flood risk analyses that only consider peaks of hydrometeorological forcing variables have limitations regarding their representation of reality. Simplistic assumptions regarding antecedent conditions are required, often different sources of flooding are considered in isolation, and the complex temporal and spatial evolution of the events is not considered. Mid-latitude storms, governed by large scale climatic conditions, often exhibit a high degree of temporal dependency, for example. For sustainable flood risk management, that accounts appropriately for climate change, it is desirable for flood risk analyses to reflect reality more appropriately. Analysis of risk mitigation measures and comparison of their relative performance is therefore likely to be more robust and lead to improved solutions. We provide a new framework for the provision of boundary conditions to flood risk analyses that more appropriately reflects reality. The boundary conditions capture the temporal dependencies of complex storms whilst preserving the extreme values and associated spatial dependencies. We demonstrate the application of this framework to generate a synthetic rainfall events time series boundary condition set from reanalysis rainfall data (CFSR) on the continental scale. We define spatiotemporal clusters of rainfall as events, extract hydrological parameters for each event, generate synthetic parameter sets with a multivariate distribution with a focus on the joint tail probability [Heffernan and Tawn, 2004], and finally create synthetic events from the generated synthetic parameters. We highlight the stochastic integration of (a) spatiotemporal features, e.g. event occurrence intensity over space-time, or time to previous event, which we use for the spatial placement and sequencing of the synthetic events, and (b) value-specific parameters, e.g. peak intensity and event extent. We contrast this to more traditional approaches to highlight the significant improvements in terms of representing the reality of extreme flood events.

Intrinsically Disordered Proteins and the Origins of Multicellular Organisms

NASA Astrophysics Data System (ADS)

Dunker, A. Keith

In simple multicellular organisms all of the cells are in direct contact with the surrounding milieu, whereas in complex multicellular organisms some cells are completely surrounded by other cells. Current phylogenetic trees indicate that complex multicellular organisms evolved independently from unicellular ancestors about 10 times, and only among the eukaryotes, including once for animals, twice each for green, red, and brown algae, and thrice for fungi. Given these multiple independent evolutionary lineages, we asked two questions: 1. Which molecular functions underpinned the evolution of multicellular organisms?; and, 2. Which of these molecular functions depend on intrinsically disordered proteins (IDPs)? Compared to unicellularity, multicellularity requires the advent of molecules for cellular adhesion, for cell-cell communication and for developmental programs. In addition, the developmental programs need to be regulated over space and time. Finally, each multicellular organism has cell-specific biochemistry and physiology. Thus, the evolution of complex multicellular organisms from unicellular ancestors required five new classes of functions. To answer the second question we used Key-words in Swiss Protein ranked for associations with predictions of protein structure or disorder. With a Z-score of 18.8 compared to random-function proteins, à differentiation was the biological process most strongly associated with IDPs. As expected from this result, large numbers of individual proteins associated with differentiation exhibit substantial regions of predicted disorder. For the animals for which there is the most readily available data all five of the underpinning molecular functions for multicellularity were found to depend critically on IDP-based mechanisms and other evidence supports these ideas. While the data are more sparse, IDPs seem to similarly underlie the five new classes of functions for plants and fungi as well, suggesting that IDPs were indeed crucial for the evolution of complex multicellular organisms. These new findings necessitate a rethinking of the gene regulatory network models currently used to explain cellular differentiation and the evolution of complex multicellular organisms.

Polymeric brushes as functional templates for immobilizing ribonuclease A: study of binding kinetics and activity.

PubMed

Cullen, Sean P; Liu, Xiaosong; Mandel, Ian C; Himpsel, Franz J; Gopalan, Padma

2008-02-05

The ability to immobilize proteins with high binding capacities on surfaces while maintaining their activity is critical for protein microarrays and other biotechnological applications. We employed poly(acrylic acid) (PAA) brushes as templates to immobilize ribonuclease A (RNase A), which is commonly used to remove RNA from plasmid DNA preparations. The brushes are grown by surface-anchored atom-transfer radical polymerization (ATRP) initiators. RNase A was immobilized by both covalent esterification and a high binding capacity metal-ion complexation method to PAA brushes. The polymer brushes immobilized 30 times more enzyme compared to self-assembled monolayers. As the thickness of the brush increases, the surface density of the RNase A increases monotonically. The immobilization was investigated by ellipsometry, X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), and near-edge X-ray absorption fine structure spectroscopy (NEXAFS). The activity of the immobilized RNase A was determined using UV absorbance. As much as 11.0 microg/cm(2) of RNase A was bound to PAA brushes by metal-ion complexation compared to 5.8 microg/cm(2) by covalent immobilization which is 30 and 16 times the estimated mass bound in a monolayer. The calculated diffusion coefficient D was 0.63 x 10(-14) cm(2)/s for metal-ion complexation and 0.71 x 10(-14) cm(2)/s for covalent immobilization. Similar values of D indicate that the binding kinetics is similar, but the thermodynamic equilibrium coverage varies with the binding chemistry. Immobilization kinetics and thermodynamics were characterized by ellipsometry for both methods. A maximum relative activity of 0.70-0.80 was reached between five and nine monolayers of the immobilized enzyme. However, the relative activity for covalent immobilization was greater than that of metal-ion complexation. Covalent esterification resulted in similar temperature dependence as free enzyme, whereas metal-ion complexation showed no temperature dependence indicating a significant change in conformation.