980 resultados para Coupled-cluster methodology


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Multidisciplinary Design Optimization (MDO) is a methodology for optimizing large coupled systems. Over the years, a number of different MDO decomposition strategies, known as architectures, have been developed, and various pieces of analytical work have been done on MDO and its architectures. However, MDO lacks an overarching paradigm which would unify the field and promote cumulative research. In this paper, we propose a differential geometry framework as such a paradigm: Differential geometry comes with its own set of analysis tools and a long history of use in theoretical physics. We begin by outlining some of the mathematics behind differential geometry and then translate MDO into that framework. This initial work gives new tools and techniques for studying MDO and its architectures while producing a naturally arising measure of design coupling. The framework also suggests several new areas for exploration into and analysis of MDO systems. At this point, analogies with particle dynamics and systems of differential equations look particularly promising for both the wealth of extant background theory that they have and the potential predictive and evaluative power that they hold. © 2012 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

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The dynamic deformation of both edge clamped stainless steel sandwich panels with a pyramidal truss core and equal mass monolithic plates loaded by spherically expanding shells of dry and water saturated sand has been investigated, both experimentally and via a particle based simulation methodology. The spherically expanding sand shell is generated by detonating a sphere of explosive surrounded by a shell of either dry or water saturated synthetic sand. The measurements show that the sandwich panel and plate deflections decrease with increasing stand-off between the center of the charge and the front of the test structures. Moreover, for the same charge and sand mass, the deflections of the plates are significantly higher in the water saturated sand case compared to that of dry sand. For a given stand-off, the mid-span deflection of the sandwich panel rear faces was substantially less than that of the corresponding monolithic plate for both the dry and water saturated sand cases. The experiments were simulated via a coupled discrete-particle/ finite element scheme wherein the high velocity impacting sand is modeled by interacting particles while the plate is modeled within a Lagrangian finite element setting. The simulations are in good agreement with the measurements for the dry sand impact of both the monolithic and sandwich structures. However, the simulations underestimate the effect of stand-off in the case of the water saturated sand explosion, i.e. the deflections decrease more sharply with increasing stand-off in the experiments compared to the simulations. The simulations reveal that the momentum transmitted into the sandwich and monolithic plate structures by the sand shell is approximately the same, consistent with a small fluid-structure interaction effect. The smaller deflection of the sandwich panels is therefore primarily due to the higher bending strength of sandwich structures. © 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

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The details of the Element Free Galerkin (EFG) method are presented with the method being applied to a study on hydraulic fracturing initiation and propagation process in a saturated porous medium using coupled hydro-mechanical numerical modelling. In this EFG method, interpolation (approximation) is based on nodes without using elements and hence an arbitrary discrete fracture path can be modelled.The numerical approach is based upon solving two governing partial differential equations of equilibrium and continuity of pore water simultaneously. Displacement increment and pore water pressure increment are discretized using the same EFG shape functions. An incremental constrained Galerkin weak form is used to create the discrete system of equations and a fully implicit scheme is used for discretization in the time domain. Implementation of essential boundary conditions is based on the penalty method. In order to model discrete fractures, the so-called diffraction method is used.Examples are presented and the results are compared to some closed-form solutions and FEM approximations in order to demonstrate the validity of the developed model and its capabilities. The model is able to take the anisotropy and inhomogeneity of the material into account. The applicability of the model is examined by simulating hydraulic fracture initiation and propagation process from a borehole by injection of fluid. The maximum tensile strength criterion and Mohr-Coulomb shear criterion are used for modelling tensile and shear fracture, respectively. The model successfully simulates the leak-off of fluid from the fracture into the surrounding material. The results indicate the importance of pore fluid pressure in the initiation and propagation pattern of fracture in saturated soils. © 2013 Elsevier Ltd.

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Coupled hydrology and water quality models are an important tool today, used in the understanding and management of surface water and watershed areas. Such problems are generally subject to substantial uncertainty in parameters, process understanding, and data. Component models, drawing on different data, concepts, and structures, are affected differently by each of these uncertain elements. This paper proposes a framework wherein the response of component models to their respective uncertain elements can be quantified and assessed, using a hydrological model and water quality model as two exemplars. The resulting assessments can be used to identify model coupling strategies that permit more appropriate use and calibration of individual models, and a better overall coupled model response. One key finding was that an approximate balance of water quality and hydrological model responses can be obtained using both the QUAL2E and Mike11 water quality models. The balance point, however, does not support a particularly narrow surface response (or stringent calibration criteria) with respect to the water quality calibration data, at least in the case examined here. Additionally, it is clear from the results presented that the structural source of uncertainty is at least as significant as parameter-based uncertainties in areal models. © 2012 John Wiley & Sons, Ltd.

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A design methodology is presented for turbines in an annulus with high end wall angles. Such stages occur where large radial offsets between the stage inlet and stage outlet are required, for example in the first stage of modern low pressure turbines, and are becoming more prevalent as bypass ratios increase. The turbine vanes operate within s-shaped ducts which result in meridional curvature being of a similar magnitude to the bladeto-blade curvature. Through a systematic series of idealized computational cases, the importance of two aspects of vane design are shown. First, the region of peak end wall meridional curvature is best located within the vane row. Second, the vane should be leant so as to minimize spanwise variations in surface pressure-this condition is termed "ideal lean." This design philosophy is applied to the first stage of a low pressure turbine with high end wall angles. © 2014 by ASME.

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We present an evanescent-field device based on a right-angled waveguide. This consists of orthogonal waveguides, with their points of intersection lying along an angled facet of the chip. Light guided along one waveguide is incident at the angled dielectric-air facet at an angle exceeding the critical angle, so that the totally internally reflected light is coupled into the second waveguide. By depositing a nanotube film on the angled surface, the chip is then used to mode-lock an Erbium doped fiber ring laser with a repetition rate of 26 MHz, and pulse duration of 800 fs. © 2013 AIP Publishing LLC.

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This paper investigates the vibration dynamics of a closed-chain, cross-coupled architecture of MEMS resonators. The system presented here is electrostatically transduced and operates at 1.04 MHz. Curve veering of the eigenvalue loci is used to experimentally quantify the coupling spring constants. Numerical simulations of the motional resistance variation against induced perturbation are used to assess the robustness of the cross-coupled system as opposed to equivalent traditional open-ended linear one-dimensional coupling scheme. Results show improvements of as much as 32% in the motional resistance between the cross-coupled system and its one-dimensional counterpart. © 2013 IEEE.

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We generalize the standard many-body expansion technique that is used to approximate the total energy of a molecular system to enable the treatment of chemical reactions by quantum chemical techniques. By considering all possible assignments of atoms to monomer units of the many-body expansion and associating suitable weights with each, we construct a potential energy surface that is a smooth function of the nuclear positions. We derive expressions for this reactive many-body expansion energy and describe an algorithm for its evaluation, which scales polynomially with system size, and therefore will make the method feasible for future condensed phase simulations. We demonstrate the accuracy and smoothness of the resulting potential energy surface on a molecular dynamics trajectory of the protonated water hexamer, using the Hartree-Fock method for the many-body term and Møller-Plesset theory for the low order terms of the many-body expansion.

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This paper presents a numerical study of the impact of process-induced variations on the achievable motional resistance Rx of one-dimensional, cyclic and cross-coupled architectures of electrostatically transduced MEMS resonators operating in the 250 kHz range. Monte Carlo numerical simulations which accounted for up to 0.75% variation in critical resonator feature sizes were initiated on 1, 2, 3, 4, 5 and 9 coupled MEMS resonators for three distinct coupling architectures. Improvements of 100X in the spread of Rx and 2.7X in mean achievable Rx are reported for the case of 9 resonators when implemented in the cross-coupled topology, as opposed to the traditional one-dimensional chain. © 2013 IEEE.

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This paper describes a new formulation of the material point method (MPM) for solving coupled hydromechanical problems of fluid-saturated soil subjected to large deformation. A soil-pore fluid coupled MPM algorithm based on Biot's mixture theory is proposed for solving hydromechanical interaction problems that include changes in water table location with time. The accuracy of the proposed method is examined by comparing the results of the simulation of a one-dimensional consolidation test with the corresponding analytical solution. A sensitivity analysis of the MPM parameters used in the proposed method is carried out for examining the effect of the number of particles per mesh and mesh size on solution accuracy. For demonstrating the capability of the proposed method, a physical model experiment of a large-scale levee failure by seepage is simulated. The behavior of the levee model with time-dependent changes in water table matches well to the experimental observations. The mechanisms of seepage-induced failure are discussed by examining the pore-water pressures, as well as the effective stresses computed from the simulations © 2013 American Society of Civil Engineers.

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Wild-type Anabaena sp. strain PCC 7120, a filamentous nitrogen-fixing cyanobacterium, produces single heterocysts at semi-regular intervals. asr0100 (patU5) and alr0101 (patU3) are homologous to the 5' and 3' portions of patU of Nostoc punctiforme. alr0099 (hetZ) overlaps the 5' end of patU5. hetZ, patU5 and patU3 were all upregulated, or expressed specifically, in proheterocysts and heterocysts. Mutants of hetZ showed delayed or no heterocyst differentiation. In contrast, a patU3 mutation produced a multiple contiguous heterocyst (Mch) phenotype and restored the formation of otherwise lost intercalary heterocysts in a patA background. Decreasing the expression of patU3 greatly increased the frequency of heterocysts in a mini-patS strain. Two promoter regions and two principal, corresponding transcripts were detected in the hetZ-patU5-patU3 region. Transcription of hetZ was upregulated in a hetZ mutant and downregulated in a patU3 mutant. When mutants hetZ::C.K2 and hetZ::Tn5-1087b were nitrogen-deprived, P-hetC-gfp was very weakly expressed, and in hetZ::Tn5-1087b, P-hetR-gfp was relatively strongly expressed in cells that had neither a regular pattern nor altered morphology. We conclude that the hetZ-patU5-patU3 cluster plays an important role in co-ordination of heterocyst differentiation and pattern formation. The presence of homologous clusters in filamentous genera without heterocysts is suggestive of a more general role.