36 resultados para Non-polarizable Water Models

em Cambridge University Engineering Department Publications Database


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The viscosity-temperature relation is determined for the water models SPC/E, TIP4P, TIP4P/Ew, and TIP4P/2005 by considering Poiseuille flow inside a nano-channel using molecular dynamics. The viscosity is determined by fitting the resulting velocity profile (away from the walls) to the continuum solution for a Newtonian fluid and then compared to experimental values. The results show that the TIP4P/2005 model gives the best prediction of the viscosity for the complete range of temperatures for liquid water, and thus it is the preferred water model of these considered here for simulations where the magnitude of viscosity is crucial. On the other hand, with the TIP4P model, the viscosity is severely underpredicted, and overall the model performed worst, whereas the SPC/E and TIP4P/Ew models perform moderately.

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We use a computational homogenisation approach to derive a non linear constitutive model for lattice materials. A representative volume element (RVE) of the lattice is modelled by means of discrete structural elements, and macroscopic stress-strain relationships are numerically evaluated after applying appropriate periodic boundary conditions to the RVE. The influence of the choice of the RVE on the predictions of the model is discussed. The model has been used for the analysis of the hexagonal and the triangulated lattices subjected to large strains. The fidelity of the model has been demonstrated by analysing a plate with a central hole under prescribed in plane compressive and tensile loads, and then comparing the results from the discrete and the homogenised models. © 2013 Elsevier Ltd.

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We develop methods for performing filtering and smoothing in non-linear non-Gaussian dynamical models. The methods rely on a particle cloud representation of the filtering distribution which evolves through time using importance sampling and resampling ideas. In particular, novel techniques are presented for generation of random realisations from the joint smoothing distribution and for MAP estimation of the state sequence. Realisations of the smoothing distribution are generated in a forward-backward procedure, while the MAP estimation procedure can be performed in a single forward pass of the Viterbi algorithm applied to a discretised version of the state space. An application to spectral estimation for time-varying autoregressions is described.

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State-space inference and learning with Gaussian processes (GPs) is an unsolved problem. We propose a new, general methodology for inference and learning in nonlinear state-space models that are described probabilistically by non-parametric GP models. We apply the expectation maximization algorithm to iterate between inference in the latent state-space and learning the parameters of the underlying GP dynamics model. Copyright 2010 by the authors.

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Hybrid methods based on the Reynolds Averaged Navier Stokes (RANS) equations and the Large Eddy Simulation (LES) formulation are investigated to try and improve the accuracy of heat transfer and surface temperature predictions for electronics systems and components. Two relatively low Reynolds number flows are studied using hybrid RANS-LES, RANS-Implicit-LES (RANS-ILES) and non-linear LES models. Predictions using these methods are in good agreement with each other, even using different grid resolutions. © 2008 IEEE.

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Statistical approaches for building non-rigid deformable models, such as the Active Appearance Model (AAM), have enjoyed great popularity in recent years, but typically require tedious manual annotation of training images. In this paper, a learning based approach for the automatic annotation of visually deformable objects from a single annotated frontal image is presented and demonstrated on the example of automatically annotating face images that can be used for building AAMs for fitting and tracking. This approach employs the idea of initially learning the correspondences between landmarks in a frontal image and a set of training images with a face in arbitrary poses. Using this learner, virtual images of unseen faces at any arbitrary pose for which the learner was trained can be reconstructed by predicting the new landmark locations and warping the texture from the frontal image. View-based AAMs are then built from the virtual images and used for automatically annotating unseen images, including images of different facial expressions, at any random pose within the maximum range spanned by the virtually reconstructed images. The approach is experimentally validated by automatically annotating face images from three different databases. © 2009 IEEE.