161 resultados para Übergangsmomente, Coupled-Cluster-Theorie, angeregte Zustände, Triplett, Excimere


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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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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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We report the first demonstration of continuous-wave operation of a tunable, compact microring laser array based on a vertical-coupling architecture, well suited to larger-scale integration. Wavelength separation tunability from 4.9 to 6.3nm is observed. © 2006 Optical Society of America.

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There has been much recent interest in engineering the phenomenon of synchronization in coupled micro-/nano-scale oscillators for applications ranging from precision time and frequency references to new approaches to information processing. This paper presents descriptive modelling detail and further experimental validation of the phenomenon of mutual synchronization in coupled MEMS oscillators building upon recent experimental validation of this concept by the present authors. In particular, the underlying dependence of the observation of synchronization on system parameters is studied through numerical and analytical modelling while considering essential nonlinearities in both the resonator and circuit domain. Experimental results demonstrating synchronized response are elaborated based on the realization of electrically coupled MEMS resonator based square-wave oscillators. The experimental results on frequency entrainment are found to be in general agreement with results obtained through analytical modeling and numerical simulation. The concept presented here is scalable and could be used to investigate the dynamics of large-arrays of coupled MEMS oscillators. © 2014 AIP Publishing LLC.

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Previous studies have reported that different schemes for coupling Monte Carlo (MC) neutron transport with burnup and thermal hydraulic feedbacks may potentially be numerically unstable. This issue can be resolved by application of implicit methods, such as the stochastic implicit mid-point (SIMP) methods. In order to assure numerical stability, the new methods do require additional computational effort. The instability issue however, is problem-dependent and does not necessarily occur in all cases. Therefore, blind application of the unconditionally stable coupling schemes, and thus incurring extra computational costs, may not always be necessary. In this paper, we attempt to develop an intelligent diagnostic mechanism, which will monitor numerical stability of the calculations and, if necessary, switch from simple and fast coupling scheme to more computationally expensive but unconditionally stable one. To illustrate this diagnostic mechanism, we performed a coupled burnup and TH analysis of a single BWR fuel assembly. The results indicate that the developed algorithm can be easily implemented in any MC based code for monitoring of numerical instabilities. The proposed monitoring method has negligible impact on the calculation time even for realistic 3D multi-region full core calculations. © 2014 Elsevier Ltd. All rights reserved.

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Excavation works in urban areas require a preliminary risk damage assessment. In historical cities, the prediction of building response to settlements is necessary to reduce the risk of damage of the architectural heritage. The current method used to predict the building damage due to ground deformations is the Limiting Tensile Strain Method (LTSM). This method is based on an uncoupled soil-structure analysis, in which the building is modelled as an elastic beam subject to imposed greenfield settlements and the induced tensile strains are compared with a limit value for the material. This approach neglects many factors which play an important rule in the response of the structure to tunneling induced settlements. In this paper, the possibility to apply a settlement risk assessment derived from the seismic vulnerability approach is considered. The parameters that influence the structural response to settlements can be defined through numerical coupled analyses which take into account the nonlinear behaviour of masonry and the soil-structure interaction.