980 resultados para Coupled-cluster methodology


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Climate change impact assessment studies involve downscaling large-scale atmospheric predictor variables (LSAPVs) simulated by general circulation models (GCMs) to site-scale meteorological variables. This article presents a least-square support vector machine (LS-SVM)-based methodology for multi-site downscaling of maximum and minimum daily temperature series. The methodology involves (1) delineation of sites in the study area into clusters based on correlation structure of predictands, (2) downscaling LSAPVs to monthly time series of predictands at a representative site identified in each of the clusters, (3) translation of the downscaled information in each cluster from the representative site to that at other sites using LS-SVM inter-site regression relationships, and (4) disaggregation of the information at each site from monthly to daily time scale using k-nearest neighbour disaggregation methodology. Effectiveness of the methodology is demonstrated by application to data pertaining to four sites in the catchment of Beas river basin, India. Simulations of Canadian coupled global climate model (CGCM3.1/T63) for four IPCC SRES scenarios namely A1B, A2, B1 and COMMIT were downscaled to future projections of the predictands in the study area. Comparison of results with those based on recently proposed multivariate multiple linear regression (MMLR) based downscaling method and multi-site multivariate statistical downscaling (MMSD) method indicate that the proposed method is promising and it can be considered as a feasible choice in statistical downscaling studies. The performance of the method in downscaling daily minimum temperature was found to be better when compared with that in downscaling daily maximum temperature. Results indicate an increase in annual average maximum and minimum temperatures at all the sites for A1B, A2 and B1 scenarios. The projected increment is high for A2 scenario, and it is followed by that for A1B, B1 and COMMIT scenarios. Projections, in general, indicated an increase in mean monthly maximum and minimum temperatures during January to February and October to December.

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We study the interplay between turbulent heating, mixing, and radiative cooling in an idealized model of cool cluster cores. Active galactic nuclei (AGN) jets are expected to drive turbulence and heat cluster cores. Cooling of the intracluster medium (ICM) and stirring by AGN jets are tightly coupled in a feedback loop. We impose the feedback loop by balancing radiative cooling with turbulent heating. In addition to heating the plasma, turbulence also mixes it, suppressing the formation of cold gas at small scales. In this regard, the effect of turbulence is analogous to thermal conduction. For uniform plasma in thermal balance (turbulent heating balancing radiative cooling), cold gas condenses only if the cooling time is shorter than the mixing time. This condition requires the turbulent kinetic energy to be a parts per thousand(3) the plasma internal energy; such high velocities in cool cores are ruled out by observations. The results with realistic magnetic fields and thermal conduction are qualitatively similar to the hydrodynamic simulations. Simulations where the runaway cooling of the cool core is prevented due to mixing with the hot ICM show cold gas even with subsonic turbulence, consistent with observations. Thus, turbulent mixing is the likely mechanism via which AGN jets heat cluster cores. The thermal instability growth rates observed in simulations with turbulence are consistent with the local thermal instability interpretation of cold gas in cluster cores.

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Electronically nonadiabatic decomposition mechanisms of dimethylnitramine (DMNA) in presence of zinc metal clusters are explored. Complete active space self-consistent field (CASSCF) calculation is employed for DMNA-Zn and ONIOM (Our own N-layered integrated molecular orbital and molecular mechanics) methodology is coupled with CASSCF methodology for DMNA-Zn-10 cluster. Present computational results show that DMNA-Zn clusters undergo electronically nonadiabatic reactions, rendering nitro-nitrite isomerization followed by NO elimination. The overall reactions are also found to be highly exothermic in nature. This is the first report on electronically nonadiabatic decomposition pathways of DMNA-Zn-n neutral clusters. (C) 2014 Elsevier B.V. All rights reserved.

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We present a hybrid finite element based methodology to solve the coupled fluid structure problem of squeeze film effects in vibratory MEMS devices, such as gyroscopes, RF switches, and 2D resonators. The aforementioned devices often have a thin plate like structure vibrating normally to a fixed substrate, and are generally not perfectly vacuum packed. This results in a thin air film being trapped between the vibrating plate and the fixed substrate which behaves like a squeeze film offering both stiffness and damping. For accurate modelling of such devices the squeeze film effects must be incorporated. Extensive literature is available on squeeze film modelling, however only a few studies address the coupled fluid elasticity problem. The majority of the studies that account for the plate elasticity coupled with the fluid equation, either use approximate mode shapes for the plate or use iterative solution strategies. In an earlier work we presented a single step coupled methodology using only one type of displacement based element to solve the coupled problem. The displacement based finite element models suffer from locking issues when it comes to modelling very thin structures with the lateral dimensions much larger than the plate thickness as is typical in MEMS devices with squeeze film effects. In this work we present another coupled formulation where we have used hybrid elements to model the structural domain. The numerical results show a huge improvement in convergence and accuracy with coarse hybrid mesh as compared to displacement based formulations. We further compare our numerical results with experimental data from literature and find them to be in good accordance.

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This dissertation primarily describes chemical-scale studies of G protein-coupled receptors and Cys-loop ligand-gated ion channels to better understand ligand binding interactions and the mechanism of channel activation using recently published crystal structures as a guide. These studies employ the use of unnatural amino acid mutagenesis and electrophysiology to measure subtle changes in receptor function.

In chapter 2, the role of a conserved aromatic microdomain predicted in the D3 dopamine receptor is probed in the closely related D2 and D4 dopamine receptors. This domain was found to act as a structural unit near the ligand binding site that is important for receptor function. The domain consists of several functionally important noncovalent interactions including hydrogen bond, aromatic-aromatic, and sulfur-π interactions that show strong couplings by mutant cycle analysis. We also assign an alternate interpretation for the linear fluorination plot observed at W6.48, a residue previously thought to participate in a cation-π interaction with dopamine.

Chapter 3 outlines attempts to incorporate chemically synthesized and in vitro acylated unnatural amino acids into mammalian cells. While our attempts were not successful, method optimizations and data for nonsense suppression with an in vivo acylated tRNA are included. This chapter is aimed to aid future researchers attempting unnatural amino acid mutagenesis in mammalian cells.

Chapter 4 identifies a cation-π interaction between glutamate and a tyrosine residue on loop C in the GluClβ receptor. Using the recently published crystal structure of the homologous GluClα receptor, other ligand-binding and protein-protein interactions are probed to determine the similarity between this invertebrate receptor and other more distantly related vertebrate Cys-loop receptors. We find that many of the interactions previously observed are conserved in the GluCl receptors, however care must be taken when extrapolating structural data.

Chapter 5 examines inherent properties of the GluClα receptor that are responsible for the observed glutamate insensitivity of the receptor. Chimera synthesis and mutagenesis reveal the C-terminal portion of the M4 helix and the C-terminus as contributing to formation of the decoupled state, where ligand binding is incapable of triggering channel gating. Receptor mutagenesis was unable to identify single residue mismatches or impaired protein-protein interactions within this domain. We conclude that M4 helix structure and/or membrane dynamics are likely the cause of ligand insensitivity in this receptor and that the M4 helix has an role important in the activation process.

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Proton-coupled electron transfer (PCET) reactions are ubiquitous throughout chemistry and biology. However, challenges arise in both the the experimental and theoretical investigation of PCET reactions; the rare-event nature of the reactions and the coupling between quantum mechanical electron- and proton-transfer with the slower classical dynamics of the surrounding environment necessitates the development of robust simulation methodology. In the following dissertation, novel path-integral based methods are developed and employed for the direct simulation of the reaction dynamics and mechanisms of condensed-phase PCET.

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[ES] El País Vasco es internacionalmente reconocido por su gastronomía y sus grandes cocineros; de hecho, es el territorio del mundo con más estrellas Michelin por kilómetro cuadrado. Esta notoriedad e imagen repercuten muy positivamente en todo el sector gastronómico y en la imagen y proyección turística del País Vasco y se ha logrado gracias a la labor sostenida de un grupo inicial de cocineros, a los que siguieron otros, que realizan importantes esfuerzos de colaboración, sin dejar de competir entre ellos (tratándose de un claro ejemplo de coopetition). El análisis de la relación entre estos grandes cocineros vascos y su entorno, permite identificar un cluster que actualmente se encuentra en fase de madurez con un futuro esperanzador y que ha arrojado importantes beneficios al sector, a cada uno de sus integrantes y a la región en su conjunto muy especialmente en términos de innovación, notoriedad y reputación. Para la realización de este trabajo se ha utilizado, además de la revisión bibliográfica y documental pertinente, una metodología cualitativa, consistente en la realización de entrevistas en profundidad a los siete cocineros fundadores y patronos del Basque Culinary Center (primera Facultad Universitaria de Estudios Gastronómicos de Europa, dependiente de la Universidad de Mondragón). El trabajo es uno de los frutos extraídos de un contrato de colaboración entre el Instituto de Economía Aplicada a la empresa de la UPV/EHU e Innobasque (Agencia Vasca para la Innovación), en el que esta última fijó tanto los objetivos de la investigación como la metodología a utilizar.

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The National Marine Fisheries Service is required by law to conduct social impact assessments of communities impacted by fishery management plans. To facilitate this process, we developed a technique for grouping communities based on common sociocultural attributes. Multivariate data reduction techniques (e.g. principal component analyses, cluster analyses) were used to classify Northeast U.S. fishing communities based on census and fisheries data. The comparisons indicate that the clusters represent real groupings that can be verified with the profiles. We then selected communities representative of different values on these multivariate dimensions for in-depth analysis. The derived clusters are then compared based on more detailed data from fishing community profiles. Ground-truthing (e.g. visiting the communities and collecting primary information) a sample of communities from three clusters (two overlapping geographically) indicates that the more remote techniques are sufficient for typing the communities for further in-depth analyses. The in-depth analyses provide additional important information which we contend is representative of all communities within the cluster.

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I simulated somatic growth and accompanying otolith growth using an individual-based bioenergetics model in order to examine the performance of several back-calculation methods. Four shapes of otolith radius-total length relations (OR-TL) were simulated. Ten different back-calculation equations, two different regression models of radius length, and two schemes of annulus selection were examined for a total of 20 different methods to estimate size at age from simulated data sets of length and annulus measurements. The accuracy of each of the twenty methods was evaluated by comparing the back-calculated length-at-age and the true length-at-age. The best back-calculation technique was directly related to how well the OR-TL model fitted. When the OR-TL was sigmoid shaped and all annuli were used, employing a least squares linear regression coupled with a log-transformed Lee back-calculation equation (y-intercept corrected) resulted in the least error; when only the last annulus was used, employing a direct proportionality back-calculation equation resulted in the least error. When the OR-TL was linear, employing a functional regression coupled with the Lee back-calculation equation resulted in the least error when all annuli were used, and also when only the last annulus was used. If the OR-TL was exponentially shaped, direct substitution into the fitted quadratic equation resulted in the least error when all annuli were used, and when only the last annulus was used. Finally, an asymptotically shaped OR-TL was best modeled by the individually corrected Weibull cumulative distribution function when all annuli were used, and when only the last annulus was used.

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We present a novel filtering algorithm for tracking multiple clusters of coordinated objects. Based on a Markov chain Monte Carlo (MCMC) mechanism, the new algorithm propagates a discrete approximation of the underlying filtering density. A dynamic Gaussian mixture model is utilized for representing the time-varying clustering structure. This involves point process formulations of typical behavioral moves such as birth and death of clusters as well as merging and splitting. For handling complex, possibly large scale scenarios, the sampling efficiency of the basic MCMC scheme is enhanced via the use of a Metropolis within Gibbs particle refinement step. As the proposed methodology essentially involves random set representations, a new type of estimator, termed the probability hypothesis density surface (PHDS), is derived for computing point estimates. It is further proved that this estimator is optimal in the sense of the mean relative entropy. Finally, the algorithm's performance is assessed and demonstrated in both synthetic and realistic tracking scenarios. © 2012 Elsevier Ltd. All rights reserved.

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Embedded propulsion systems, such as for example used in advanced hybrid-wing body aircraft, can potentially offer major fuel burn and noise reduction benefits but introduce challenges in the aerodynamic and acoustic integration of the high-bypass ratio fan system. A novel approach is proposed to quantify the effects of non-uniform flow on the generation and propagation of multiple pure tone noise (MPTs). The new method is validated on a conventional inlet geometry first. The ultimate goal is to conduct a parametric study of S-duct inlets in order to quantify the effects of inlet design parameters on the acoustic signature. The key challenge is that the mechanism underlying the distortion transfer, noise source generation and propagation through the non-uniform flow field are inherently coupled such that a simultaneous computation of the aerodynamics and acoustics is required. The technical approach is based on a body force description of the fan blade row that is able to capture the distortion transfer and the MPT noise generation mechanisms while greatly reducing computational cost. A single, 3-D full-wheel unsteady CFD simulation, in which the Euler equations are solved to second-order spatial and temporal accuracy, simultaneously computes the MPT noise generation and its propagation in distorted mean flow. Several numerical tools were developed to enable the implementation of this new approach. Parametric studies were conducted to determine appropriate grid and time step sizes for the propagation of acoustic waves. The Ffowcs-Williams and Hawkings integral method is used to propagate the noise to far field receivers. Non-reflecting boundary conditions are implemented through the use of acoustic buffer zones. The body force modeling approach is validated and proof-of-concept studies demonstrate the generation of disturbances at both blade-passing and shaft-order frequencies using the perturbed body force method. The full methodology is currently being validated using NASA's Source Diagnostic Test (SDT) fan and inlet geometry. Copyright © 2009 by Jeff Defoe, Alex Narkaj & Zoltan Spakovszky.

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This study proposes a new product development (NPD) model that aims to improve the effectiveness of innovative NPD in the medical devices. By adopting open innovation theory and applying an in-depth investigation methodology, this paper proposes a knowledge cluster that improves the integration of interdisciplinary human resources and enhances the acquirement of innovative technologies. A knowledge cluster approach helps gather, organise, synthesise, and accumulate knowledge in order to become the impetus for innovation. Although enterprises are no longer the principals of research and development, they should still be capable of integrating professional physicians, external groups, and individuals through the knowledge cluster platform. However, in order to support an effective NPD model, enterprises should provide adequate incentives and trust to external individuals or groups willing to contribute their expertise and knowledge to this knowledge cluster platform. Copyright © 2013 Inderscience Enterprises Ltd.

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We investigate the effect of clusters in complex networks on efficiency dynamics by studying a simple efficiency model in two coupled small-world networks. It is shown that the critical network randomness corresponding to transition from a stagnant phase to a growing one decreases to zero as the connection strength of clusters increases. It is also shown for fixed randomness that the state of clusters transits from a stagnant phase to a growing one as the connection strength of clusters increases. This work can be useful for understanding the critical transition appearing in many dynamic processes on the cluster networks.

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Transcriptome analysis using microarray technology represents a powerful unbiased approach for delineating pathogenic mechanisms in disease. Here molecular mechanisms of renal tubulointerstitial fibrosis (TIF) were probed by monitoring changes in the renal transcriptome in a glomerular disease-dependent model of TIF ( adriamycin nephropathy) using Affymetrix (mu74av2) microarray coupled with sequential primary biological function-focused and secondary

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Presented is a design methodology which permits the application of distributed coupled resonator bandpass filter principles to form wideband small-aperture evanescent-mode waveguide antenna designs. This approach permits matching of the complex antenna aperture admittance of an evanescent-mode open-ended waveguide to a real impedance generator, and thereby to a coaxial feed probe. A simulated reflection coefficient of < - 10 dB was obtained over a bandwidth of 20%, from 2.0-2.45 GHz, in a 2.58 GHz cutoff waveguide. Dielectric-filled propagating waveguide and air-filled evanescent-mode waveguide sections are used to form the resonators/coupling elements of the antenna's coupled resonator matching sections. Simulated realised gain variation from 3.4-5.0 dBi is observed across the bandwidth. The antenna's maximum aperture dimension is < 0.47 wavelength at the upper operating frequency and so it is suitable for use in a wide angle scanning phased array.